diff --git a/.travis.yml b/.travis.yml
index 2cd1c0d91d206b44d3def725415d257d1ac7bf12..107aa6d57afe03fd1c5802380f45c8b8b5dc040d 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -22,11 +22,11 @@ matrix:
- os: linux
dist: trusty
sudo: required
- env: CPPCHECK=yes CPPCHECK_VERSION=1.69
+ env: CPPCHECK=yes CPPCHECK_VERSION=1.71
- os: linux
dist: trusty
sudo: required
- env: CPPCHECK=yes CPPCHECK_VERSION=1.71
+ env: CPPCHECK=yes CPPCHECK_VERSION=1.74
# then check with different optimization flags
- os: linux
dist: trusty
@@ -50,7 +50,7 @@ matrix:
env: PLUMED_CC=mpicc PLUMED_CXX=mpic++ PLUMED_CXXFLAGS=-O3
allow_failures:
# I allow this to fail temporarily
- - env: CPPCHECK=yes CPPCHECK_VERSION=1.71
+ - env: CPPCHECK=yes CPPCHECK_VERSION=1.74
# Possible additional variables:
# VALGRIND=yes to make valgrind tests, only when log contains string [valgrind]
install:
diff --git a/CHANGES/Unreleased.txt b/CHANGES/Unreleased.txt
index 67196435854aa70aa764c792e5c4fb63a0dbfb58..0fc3004400111bed8e969cc811c9494d6e2aad4b 100644
--- a/CHANGES/Unreleased.txt
+++ b/CHANGES/Unreleased.txt
@@ -29,6 +29,7 @@ Changes from version 2.2 which are relevant for users:
used to appear in the old HISTOGRAM method. Now those these methods can be used in any methods that calculate ensemble averages for
example \ref HISTOGRAM and \ref AVERAGE
- Manual is now build with locally compiled plumed
+ - It is not possible anymore to select modules using `modulename.on` and `modulename.off` files. Use `./configure --enable-modules` instead.
- New actions:
- \ref FIXEDATOM
- \ref HBOND_MATRIX
@@ -56,6 +57,7 @@ Changes from version 2.2 which are relevant for users:
- Patch for amber 14 now passes charges with appropriate units (fixes \issue{165}). Notice that
the patch is still backward compatible with older PLUMED version, but the charges will only be passed
when using PLUMED 2.3 or later.
+ - Patches for GROMACS 4.6 and 5.1 incorporate Hamiltonian replica exchange, see \ref hrex
- New features for existing actions:
- The SPECIES and SPECIESA keyword in MultiColvars can now take a multicolvar as input. This allows one
to calculate quantities such as the Q4 parameters for those atoms that have a coordination number greater
@@ -65,9 +67,15 @@ Changes from version 2.2 which are relevant for users:
- \ref COMMITTOR can now be used to define multiple basins
- The number of atoms admitted in \ref BRIDGE has been significantly increased, see \issue{185}.
- \ref driver now allows --trajectory-stride to be set to zero when reading with --ixtc/--itrr. In this case, step number is read from the trajectory file.
- - MetaD and PBMetaD can now be restarted from a GRID
+ - \ref METAD and \ref PBMETAD can now be restarted from a GRID
- Added keywords TARGET and DAMPFACTOR in \ref METAD
- Other features:
- Added a plumed-config command line tool. Can be used to inspect configuration also when cross compiling.
+ - Added a `--mpi` option to `plumed`, symmetric to `--no-mpi`. Currently, it has no effect (MPI is initialized by default when available).
+ - PLUMED now generate a VIM syntax file, see \ref VimSyntax
+
+For developers:
+- Added new strings for plumed cmd: setMDMassUnits, setMDChargeUnits, readInputLine, performCalcNoUpdate, and update.
+
*/
diff --git a/CHANGES/v2.2.txt b/CHANGES/v2.2.txt
index cbb22ca2a6c9c9be5745a2945eed40c909ef1a28..4e2fa27581ddb0bf8764b4c35dfc137ff8a3f82d 100644
--- a/CHANGES/v2.2.txt
+++ b/CHANGES/v2.2.txt
@@ -146,10 +146,23 @@ For users:
- When looking for a value outside the GRID now the error include the name of the responsible
collective variable
- Numerical check in LatticeReduction made less picky.
-- Added --disable-dependency-tracking to ./configure
+- Files are now flushed at the correct step. Before this fix, they were flushed at the step before the requested one
+ (e.g. with \ref FLUSH STRIDE=100 at step 99, 199, etc).
+- In \ref METAD, INTERVAL with periodic variables now report an error.
- \ref LOAD now works also when plumed is installed with a suffix.
+- Added `--md-root` option to `plumed patch` which allows it to be run from a directory different from the one
+ where the md code is located.
For developers:
+- `./configure` checks if dependencies can be generated. If not, they are disabled.
+- Added --disable-dependency-tracking to ./configure
+- Added a make target `all_plus_doc` that builds both code and docs.
+- Added possibility to set a default location for plumed library in runtime binding.
+ If the plumed wrapped is compiled with `-D__PLUMED_DEFAULT_KERNEL=/path/libplumedKernel.so`,
+ then if the env var PLUMED_KERNEL is undefined or empty PLUMED will look in the path at compile time.
+- Tentative port files are now available <a href=\"http://github.com/plumed/ports">here</a>. They can be used to install PLUMED
+ using MacPorts.
+
See branch \branch{v2.2} on git repository.
diff --git a/configure b/configure
index 96ca564153ae5389ece0186dc8ce06cdda91af22..c896b4ae62b1dbdceeacfd26170e836e5eac0093 100755
--- a/configure
+++ b/configure
@@ -625,7 +625,6 @@ program_name
LD_RO
program_can_run_mpi
program_can_run
-disable_dependency_tracking
xxd
make_pdfdoc
dot
@@ -636,6 +635,7 @@ OPENMP_CXXFLAGS
EGREP
GREP
CXXCPP
+disable_dependency_tracking
ac_ct_FC
FCFLAGS
FC
@@ -2343,10 +2343,14 @@ ac_compiler_gnu=$ac_cv_c_compiler_gnu
##################################################################
+{ $as_echo "$as_me:${as_lineno-$LINENO}: Optional modules are disabled by default" >&5
+$as_echo "$as_me: Optional modules are disabled by default" >&6;}
+rm -f src/*.on src/*.off
+
# Check whether --enable-modules was given.
if test "${enable_modules+set}" = set; then :
enableval=$enable_modules;
- rm -fr src/*.on src/*.off
+ rm -f src/*.on src/*.off
if test "${enableval}" == yes ; then
enableval=reset
fi
@@ -5024,6 +5028,41 @@ fi
rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext
+
+if test "$dependency_tracking" = true
+then
+ { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether $CXX can generate dependency file with -MM -MF" >&5
+$as_echo_n "checking whether $CXX can generate dependency file with -MM -MF... " >&6; }
+ dependency=ko
+ echo "#include \"conftest1.h\"" > conftest.cpp
+ echo "#include \"conftest2.h\"" > conftest1.h
+ echo "/* */" > conftest2.h
+ $CXX $CXXFLAGS -c -MM -MFconftest.d conftest.cpp 1> /dev/null 2> /dev/null
+ grep conftest2 conftest.d 1> /dev/null 2>/dev/null && dependency=ok
+ if test "$dependency" = ok ; then
+ { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5
+$as_echo "yes" >&6; }
+ disable_dependency_tracking=no
+ else
+ { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5
+$as_echo "no" >&6; }
+ disable_dependency_tracking=yes
+ fi
+else
+ disable_dependency_tracking=yes
+fi
+
+if test "$disable_dependency_tracking" = yes ; then
+ { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: dependencies tracking disabled - always make clean before make" >&5
+$as_echo "$as_me: WARNING: dependencies tracking disabled - always make clean before make" >&2;}
+else
+ { $as_echo "$as_me:${as_lineno-$LINENO}: dependency tracking enabled" >&5
+$as_echo "$as_me: dependency tracking enabled" >&6;}
+fi
+
+
+
+
#### Compulsory libraries ####
# some of them might be made optional if we find that are not available in some system
{ $as_echo "$as_me:${as_lineno-$LINENO}: Now we will check compulsory headers and libraries" >&5
@@ -6938,18 +6977,6 @@ then
fi
-if test "$dependency_tracking" = true
-then
- { $as_echo "$as_me:${as_lineno-$LINENO}: dependency tracking enabled" >&5
-$as_echo "$as_me: dependency tracking enabled" >&6;}
- disable_dependency_tracking=no
-else
- { $as_echo "$as_me:${as_lineno-$LINENO}: dependency tracking disabled" >&5
-$as_echo "$as_me: dependency tracking disabled" >&6;}
- disable_dependency_tracking=yes
-fi
-
-
program_can_run=""
{ $as_echo "$as_me:${as_lineno-$LINENO}: checking whether a program can be run on this machine" >&5
$as_echo_n "checking whether a program can be run on this machine... " >&6; }
diff --git a/configure.ac b/configure.ac
index 4305c4c68af95c6c9416d11048043f2203ecf0ed..6bd0c98b2ac76996488c3913399a66b5858d71a4 100644
--- a/configure.ac
+++ b/configure.ac
@@ -100,10 +100,13 @@ AC_DEFUN([PLUMED_CHECK_PACKAGE], [
##################################################################
+AC_MSG_NOTICE([Optional modules are disabled by default])
+rm -f src/*.on src/*.off
+
AC_ARG_ENABLE([modules],
AS_HELP_STRING([--enable-modules], [all/none/reset or : separated list such as +crystallization:-bias default: reset]),
[
- rm -fr src/*.on src/*.off
+ rm -f src/*.on src/*.off
if test "${enableval}" == yes ; then
enableval=reset
fi
@@ -277,6 +280,36 @@ AC_COMPILE_IFELSE([AC_LANG_PROGRAM([ class A{explicit A(){}};])],
[AC_MSG_RESULT([no]) ;
AC_DEFINE([explicit],[])])
+AC_SUBST(disable_dependency_tracking)
+
+if test "$dependency_tracking" = true
+then
+ AC_MSG_CHECKING([whether $CXX can generate dependency file with -MM -MF])
+ dependency=ko
+ echo "#include \"conftest1.h\"" > conftest.cpp
+ echo "#include \"conftest2.h\"" > conftest1.h
+ echo "/* */" > conftest2.h
+ $CXX $CXXFLAGS -c -MM -MFconftest.d conftest.cpp 1> /dev/null 2> /dev/null
+ grep conftest2 conftest.d 1> /dev/null 2>/dev/null && dependency=ok
+ if test "$dependency" = ok ; then
+ AC_MSG_RESULT([yes])
+ disable_dependency_tracking=no
+ else
+ AC_MSG_RESULT([no])
+ disable_dependency_tracking=yes
+ fi
+else
+ disable_dependency_tracking=yes
+fi
+
+if test "$disable_dependency_tracking" = yes ; then
+ AC_MSG_WARN([dependencies tracking disabled - always make clean before make])
+else
+ AC_MSG_NOTICE([dependency tracking enabled])
+fi
+
+
+
#### Compulsory libraries ####
# some of them might be made optional if we find that are not available in some system
@@ -599,16 +632,6 @@ then
AC_MSG_ERROR([xxd should be installed for PLUMED to compile properly])
fi
-AC_SUBST(disable_dependency_tracking)
-if test "$dependency_tracking" = true
-then
- AC_MSG_NOTICE([dependency tracking enabled])
- disable_dependency_tracking=no
-else
- AC_MSG_NOTICE([dependency tracking disabled])
- disable_dependency_tracking=yes
-fi
-
AC_SUBST(program_can_run)
program_can_run=""
AC_MSG_CHECKING([whether a program can be run on this machine])
diff --git a/developer-doc/mdTemplate.txt b/developer-doc/mdTemplate.txt
index 96058d85e467e8563db5ce7297f04a38c25b9abb..2a3afe66b6d25a4582ec2e5ff0d361808cd57354 100644
--- a/developer-doc/mdTemplate.txt
+++ b/developer-doc/mdTemplate.txt
@@ -212,6 +212,9 @@ plumed_cmd(plumedmain,"setKbT",&kbT); // Pointer to a r
// This is valid only if API VERSION > 2
plumed_cmd(plumedmain,"setRestart",&res); // Pointer to an integer saying if we are restarting (zero means no, one means yes)
+// This is valid only if API VERSION > 3
+plumed_cmd(plumedmain,"readInputLine","d: DISTANCE ATOMS=1,2");// Read a single input line directly from a string
+
// Calls to do the actual initialization (all the above commands must appear before this call)
plumed_cmd(plumedmain,"init",NULL); // Do all the initialization of plumed
plumed_cmd(plumedmain,"read",read); // Read the plumed input. N.B. This is called during init and so this call is only required in special cases.
@@ -257,6 +260,12 @@ plumed_cmd(plumedmain,"calc",NULL); // Calculate and ap
// One can break up the "calc" command in two parts:
plumed_cmd(plumedmain,"prepareCalc",NULL); // Prepare to do a calculation by requesting all the atomic positions from the MD code
plumed_cmd(plumedmain,"performCalc",NULL); // Use the atomic positions collected during prepareCalc phase to calculate colvars and biases.
+// The "performCalc" step can be further split into:
+// This is valid only if API VERSION > 3
+plumed_cmd(plumedmain,"performCalcNoUpdate",NULL); // Same as "performCalc", skipping the update phase. Could be called multiple time per step
+// This is valid only if API VERSION > 3
+plumed_cmd(plumedmain,"update",NULL); // Only performs the update phase. Should be called once per step
+
// After the first part it will be possible to ask PLUMED e.g. if the energy is required with
plumed_cmd(plumedmain,"isEnergyNeeded,&flag); // assuming flag is an int, that will be set to 0 if energy is not needed and 1 if it is needed
diff --git a/patches/gromacs-4.6.7.config b/patches/gromacs-4.6.7.config
index 57a5a1fe269e30c834b8493db5fc48207f674977..678f137f409f1fa4aa489554c57221f7ee2dd932 100644
--- a/patches/gromacs-4.6.7.config
+++ b/patches/gromacs-4.6.7.config
@@ -7,7 +7,6 @@ function plumed_preliminary_test(){
function plumed_patch_info(){
cat << EOF
-
PLUMED can be incorporated into gromacs using the standard patching procedure.
Patching must be done in the gromacs root directory _before_ the cmake command is invoked.
@@ -17,7 +16,14 @@ specify the name of the PLUMED input file, e.g.:
mdrun -plumed plumed.dat
+This patch also implements the -hrex keyword for gromacs. See \ref hrex
+
For more information on gromacs you should visit http://www.gromacs.org
EOF
}
+
+plumed_before_patch(){
+ plumed_patch_info
+}
+
diff --git a/patches/gromacs-4.6.7.diff/src/kernel/md.c b/patches/gromacs-4.6.7.diff/src/kernel/md.c
index 9b0ad7aa836156dc8f1475e1db79ac94d57d003b..c3e80439cf3f7e1285c57d39c196496b2dd9e97a 100644
--- a/patches/gromacs-4.6.7.diff/src/kernel/md.c
+++ b/patches/gromacs-4.6.7.diff/src/kernel/md.c
@@ -99,6 +99,11 @@ extern int plumedswitch;
extern plumed plumedmain;
/* END PLUMED */
+/* PLUMED HREX */
+extern int plumed_hrex;
+/* END PLUMED HREX */
+
+
#ifdef GMX_LIB_MPI
#include <mpi.h>
#endif
@@ -1162,6 +1167,104 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
GMX_MPE_LOG(ev_timestep2);
+
+ gmx_bool bHREX;
+ bHREX= repl_ex_nst > 0 && (step>0) && !bLastStep && do_per_step(step,repl_ex_nst) && plumed_hrex;
+
+/* Hamiltonian Replica Exchange */
+ if(plumedswitch) if(bHREX){
+ gmx_enerdata_t *hrex_enerd;
+ snew(hrex_enerd,1);
+ init_enerdata(top_global->groups.grps[egcENER].nr,ir->fepvals->n_lambda,hrex_enerd);
+ int repl=-1;
+ int nrepl=-1;
+ if(MASTER(cr)){
+ repl=replica_exchange_get_repl(repl_ex);
+ nrepl=replica_exchange_get_nrepl(repl_ex);
+ }
+ if (PAR(cr)) {
+ if (DOMAINDECOMP(cr))
+ dd_collect_state(cr->dd,state,state_global);
+ else
+ pd_collect_state(cr,state_global);
+ } else {
+ copy_state_nonatomdata(state, state_global);
+ }
+ if(MASTER(cr)){
+ if(repl%2==step/repl_ex_nst%2){
+ if(repl-1>=0) exchange_state(cr->ms,repl-1,state_global);
+ }else{
+ if(repl+1<nrepl) exchange_state(cr->ms,repl+1,state_global);
+ }
+ }
+ if (!DOMAINDECOMP(cr)) {
+ copy_state_nonatomdata(state_global, state);
+ }
+ if(PAR(cr)){
+ if (DOMAINDECOMP(cr)) {
+ dd_partition_system(fplog,step,cr,TRUE,1,
+ state_global,top_global,ir,
+ state,&f,mdatoms,top,fr,vsite,shellfc,constr,
+ nrnb,wcycle,FALSE);
+ } else {
+ bcast_state(cr,state,FALSE);
+ }
+ }
+ do_force(fplog, cr, ir, step, nrnb, wcycle, top, top_global, groups,
+ state->box, state->x, &state->hist,
+ f, force_vir, mdatoms, hrex_enerd, fcd,
+ state->lambda, graph,
+ fr, vsite, mu_tot, t, outf->fp_field, ed, bBornRadii,
+ GMX_FORCE_STATECHANGED |
+ ((DYNAMIC_BOX(*ir) || bRerunMD) ? GMX_FORCE_DYNAMICBOX : 0) |
+ GMX_FORCE_ALLFORCES |
+ GMX_FORCE_SEPLRF |
+ GMX_FORCE_VIRIAL |
+ GMX_FORCE_ENERGY |
+ GMX_FORCE_DHDL |
+ GMX_FORCE_NS);
+ plumed_cmd(plumedmain,"GREX cacheLocalUSwap",&hrex_enerd->term[F_EPOT]);
+ sfree(hrex_enerd);
+
+/* exchange back */
+ if (PAR(cr)) {
+ if (DOMAINDECOMP(cr))
+ dd_collect_state(cr->dd,state,state_global);
+ else
+ pd_collect_state(cr,state_global);
+ } else {
+ copy_state_nonatomdata(state, state_global);
+ }
+ if(MASTER(cr)){
+ if(repl%2==step/repl_ex_nst%2){
+ if(repl-1>=0) exchange_state(cr->ms,repl-1,state_global);
+ }else{
+ if(repl+1<nrepl) exchange_state(cr->ms,repl+1,state_global);
+ }
+ }
+ if (!DOMAINDECOMP(cr)) {
+ copy_state_nonatomdata(state_global, state);
+ }
+ if(PAR(cr)){
+ if (DOMAINDECOMP(cr)) {
+ dd_partition_system(fplog,step,cr,TRUE,1,
+ state_global,top_global,ir,
+ state,&f,mdatoms,top,fr,vsite,shellfc,constr,
+ nrnb,wcycle,FALSE);
+ if(plumedswitch){
+ plumed_cmd(plumedmain,"setAtomsNlocal",&cr->dd->nat_home);
+ plumed_cmd(plumedmain,"setAtomsGatindex",cr->dd->gatindex);
+ }
+ } else {
+ bcast_state(cr,state,FALSE);
+ }
+ }
+
+ }
+/* END Hamiltonian Replica Exchange */
+
+
+
/* We write a checkpoint at this MD step when:
* either at an NS step when we signalled through gs,
* or at the last step (but not when we do not want confout),
@@ -1295,6 +1398,8 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
if ((repl_ex_nst > 0) && (step > 0) && !bLastStep &&
do_per_step(step,repl_ex_nst)) plumed_cmd(plumedmain,"GREX savePositions",NULL);
if(plumedWantsToStop) ir->nsteps=step_rel+1;
+ if(bHREX)
+ plumed_cmd(plumedmain,"GREX cacheLocalUNow",&enerd->term[F_EPOT]);
}
/* END PLUMED */
}
diff --git a/patches/gromacs-4.6.7.diff/src/kernel/mdrun.c b/patches/gromacs-4.6.7.diff/src/kernel/mdrun.c
index ca3b6574d221018a65ba557f97c1d4d2116a7c5f..06878d2eecdbdcfda508cac95f55eb0d267fac28 100644
--- a/patches/gromacs-4.6.7.diff/src/kernel/mdrun.c
+++ b/patches/gromacs-4.6.7.diff/src/kernel/mdrun.c
@@ -64,6 +64,11 @@ extern int plumedswitch;
extern plumed plumedmain; extern void(*plumedcmd)(plumed,const char*,const void*);
/* END PLUMED */
+/* PLUMED HREX */
+int plumed_hrex;
+/* END PLUMED HREX */
+
+
int cmain(int argc, char *argv[])
{
const char *desc[] = {
@@ -559,6 +564,8 @@ int cmain(int argc, char *argv[])
"Number of random exchanges to carry out each exchange interval (N^3 is one suggestion). -nex zero or not specified gives neighbor replica exchange." },
{ "-reseed", FALSE, etINT, {&repl_ex_seed},
"Seed for replica exchange, -1 is generate a seed" },
+ { "-hrex", FALSE, etBOOL, {&plumed_hrex},
+ "Enable hamiltonian replica exchange" },
{ "-rerunvsite", FALSE, etBOOL, {&bRerunVSite},
"HIDDENRecalculate virtual site coordinates with [TT]-rerun[tt]" },
{ "-ionize", FALSE, etBOOL, {&bIonize},
@@ -783,6 +790,15 @@ int cmain(int argc, char *argv[])
plumed_cmd(plumedmain,"setPlumedDat",ftp2fn(efDAT,NFILE,fnm));
plumedswitch=1;
}
+ /* PLUMED HREX*/
+ if(getenv("PLUMED_HREX")) plumed_hrex=1;
+ if(plumed_hrex){
+ if(!plumedswitch) gmx_fatal(FARGS,"-hrex (or PLUMED_HREX) requires -plumed");
+ if(repl_ex_nst==0) gmx_fatal(FARGS,"-hrex (or PLUMED_HREX) replica exchange");
+ if(repl_ex_nex!=0) gmx_fatal(FARGS,"-hrex (or PLUMED_HREX) not compatible with -nex");
+ }
+ /* END PLUMED HREX */
+
/* END PLUMED */
rc = mdrunner(&hw_opt, fplog, cr, NFILE, fnm, oenv, bVerbose, bCompact,
diff --git a/patches/gromacs-4.6.7.diff/src/kernel/repl_ex.c b/patches/gromacs-4.6.7.diff/src/kernel/repl_ex.c
index 7f27136acd73ef02c830fd8fa6dab6712bb27071..4dbf283ded13f1d42db5edf92575ba24408ebeea 100644
--- a/patches/gromacs-4.6.7.diff/src/kernel/repl_ex.c
+++ b/patches/gromacs-4.6.7.diff/src/kernel/repl_ex.c
@@ -59,6 +59,10 @@ extern int plumedswitch;
extern plumed plumedmain;
/* END PLUMED */
+/* PLUMED HREX */
+extern int plumed_hrex;
+/* END PLUMED HREX */
+
#define PROBABILITYCUTOFF 100
/* we don't bother evaluating if events are more rare than exp(-100) = 3.7x10^-44 */
@@ -546,7 +550,7 @@ static void exchange_rvecs(const gmx_multisim_t *ms, int b, rvec *v, int n)
}
}
-static void exchange_state(const gmx_multisim_t *ms, int b, t_state *state)
+void exchange_state(const gmx_multisim_t *ms, int b, t_state *state)
{
/* When t_state changes, this code should be updated. */
int ngtc, nnhpres;
@@ -627,7 +631,7 @@ static void copy_ints(const int *s, int *d, int n)
#define scopy_reals(v, n) copy_reals(state->v, state_local->v, n);
#define scopy_ints(v, n) copy_ints(state->v, state_local->v, n);
-static void copy_state_nonatomdata(t_state *state, t_state *state_local)
+void copy_state_nonatomdata(t_state *state, t_state *state_local)
{
/* When t_state changes, this code should be updated. */
int ngtc, nnhpres;
@@ -666,7 +670,7 @@ static void scale_velocities(t_state *state, real fac)
}
}
-static void pd_collect_state(const t_commrec *cr, t_state *state)
+void pd_collect_state(const t_commrec *cr, t_state *state)
{
int shift;
@@ -891,6 +895,7 @@ static real calc_delta(FILE *fplog, gmx_bool bPrint, struct gmx_repl_ex *re, int
{
fprintf(fplog, "Repl %d <-> %d dE_term = %10.3e (kT)\n", a, b, delta);
}
+
if (re->bNPT)
{
/* revist the calculation for 5.0. Might be some improvements. */
@@ -1002,6 +1007,8 @@ test_for_replica_exchange(FILE *fplog,
int plumed_test_exchange_pattern=0;
/* END PLUMED */
+ if(plumed_test_exchange_pattern && plumed_hrex) gmx_fatal(FARGS,"hrex not compatible with ad hoc exchange patterns");
+
if (bMultiEx)
{
/* multiple random switch exchange */
@@ -1105,6 +1112,10 @@ test_for_replica_exchange(FILE *fplog,
if (i % 2 == m)
{
delta = calc_delta(fplog, bPrint, re, a, b, a, b);
+/* this is necessary because with plumed HREX the energy contribution is
+ already taken into account */
+ if(plumed_hrex) delta=0.0;
+
/* PLUMED */
if(plumedswitch){
real adb,bdb,dplumed;
@@ -1523,3 +1534,12 @@ void print_replica_exchange_statistics(FILE *fplog, struct gmx_repl_ex *re)
/* print the transition matrix */
print_transition_matrix(fplog, "", re->nrepl, re->nmoves, re->nattempt);
}
+
+int replica_exchange_get_repl(const gmx_repl_ex_t re){
+ return re->repl;
+};
+
+int replica_exchange_get_nrepl(const gmx_repl_ex_t re){
+ return re->nrepl;
+};
+
diff --git a/patches/gromacs-4.6.7.diff/src/kernel/repl_ex.h b/patches/gromacs-4.6.7.diff/src/kernel/repl_ex.h
new file mode 100644
index 0000000000000000000000000000000000000000..5e4cdbd88f3550eb7ef4e92873a70ec8fbda9d93
--- /dev/null
+++ b/patches/gromacs-4.6.7.diff/src/kernel/repl_ex.h
@@ -0,0 +1,83 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+ * Copyright (c) 2001-2004, The GROMACS development team,
+ * check out http://www.gromacs.org for more information.
+ * Copyright (c) 2012,2013, by the GROMACS development team, led by
+ * David van der Spoel, Berk Hess, Erik Lindahl, and including many
+ * others, as listed in the AUTHORS file in the top-level source
+ * directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+
+#ifndef _repl_ex_h
+#define _repl_ex_h
+
+#include "typedefs.h"
+#include "types/commrec.h"
+
+/* Abstract type for replica exchange */
+typedef struct gmx_repl_ex *gmx_repl_ex_t;
+
+extern gmx_repl_ex_t init_replica_exchange(FILE *fplog,
+ const gmx_multisim_t *ms,
+ const t_state *state,
+ const t_inputrec *ir,
+ int nst, int nmultiex, int init_seed);
+/* Should only be called on the master nodes */
+
+extern gmx_bool replica_exchange(FILE *fplog,
+ const t_commrec *cr,
+ gmx_repl_ex_t re,
+ t_state *state, gmx_enerdata_t *enerd,
+ t_state *state_local,
+ gmx_large_int_t step, real time);
+/* Attempts replica exchange, should be called on all nodes.
+ * Returns TRUE if this state has been exchanged.
+ * When running each replica in parallel,
+ * this routine collects the state on the master node before exchange.
+ * With particle the state is redistributed over the nodes after exchange.
+ * With domain decomposition the global state after exchanged in stored
+ * in state and still needs to be redistributed over the nodes.
+ */
+
+extern void print_replica_exchange_statistics(FILE *fplog, gmx_repl_ex_t re);
+/* Should only be called on the master nodes */
+
+extern void pd_distribute_state(const t_commrec *cr, t_state *state);
+/* Distributes the state after exchange for particle decomposition */
+
+extern int replica_exchange_get_repl(const gmx_repl_ex_t re);
+extern int replica_exchange_get_nrepl(const gmx_repl_ex_t re);
+extern void pd_collect_state(const t_commrec *cr, t_state *state);
+extern void exchange_state(const gmx_multisim_t *ms, int b, t_state *state);
+extern void copy_state_nonatomdata(t_state *state, t_state *state_local);
+
+
+#endif /* _repl_ex_h */
diff --git a/patches/gromacs-4.6.7.diff/src/kernel/repl_ex.h.preplumed b/patches/gromacs-4.6.7.diff/src/kernel/repl_ex.h.preplumed
new file mode 100644
index 0000000000000000000000000000000000000000..97c45c56b61e77c00b1cf111937ae6e958d62c5a
--- /dev/null
+++ b/patches/gromacs-4.6.7.diff/src/kernel/repl_ex.h.preplumed
@@ -0,0 +1,76 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+ * Copyright (c) 2001-2004, The GROMACS development team,
+ * check out http://www.gromacs.org for more information.
+ * Copyright (c) 2012,2013, by the GROMACS development team, led by
+ * David van der Spoel, Berk Hess, Erik Lindahl, and including many
+ * others, as listed in the AUTHORS file in the top-level source
+ * directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+
+#ifndef _repl_ex_h
+#define _repl_ex_h
+
+#include "typedefs.h"
+#include "types/commrec.h"
+
+/* Abstract type for replica exchange */
+typedef struct gmx_repl_ex *gmx_repl_ex_t;
+
+extern gmx_repl_ex_t init_replica_exchange(FILE *fplog,
+ const gmx_multisim_t *ms,
+ const t_state *state,
+ const t_inputrec *ir,
+ int nst, int nmultiex, int init_seed);
+/* Should only be called on the master nodes */
+
+extern gmx_bool replica_exchange(FILE *fplog,
+ const t_commrec *cr,
+ gmx_repl_ex_t re,
+ t_state *state, gmx_enerdata_t *enerd,
+ t_state *state_local,
+ gmx_large_int_t step, real time);
+/* Attempts replica exchange, should be called on all nodes.
+ * Returns TRUE if this state has been exchanged.
+ * When running each replica in parallel,
+ * this routine collects the state on the master node before exchange.
+ * With particle the state is redistributed over the nodes after exchange.
+ * With domain decomposition the global state after exchanged in stored
+ * in state and still needs to be redistributed over the nodes.
+ */
+
+extern void print_replica_exchange_statistics(FILE *fplog, gmx_repl_ex_t re);
+/* Should only be called on the master nodes */
+
+extern void pd_distribute_state(const t_commrec *cr, t_state *state);
+/* Distributes the state after exchange for particle decomposition */
+
+#endif /* _repl_ex_h */
diff --git a/patches/gromacs-5.1.2.config b/patches/gromacs-5.1.2.config
index 03f65f9e10a72823dcc4648c695166cffa631af6..97adeda473c03a4d2d6305ec2532afda8bc5fa59 100644
--- a/patches/gromacs-5.1.2.config
+++ b/patches/gromacs-5.1.2.config
@@ -7,7 +7,6 @@ function plumed_preliminary_test(){
function plumed_patch_info(){
cat << EOF
-
PLUMED can be incorporated into gromacs using the standard patching procedure.
Patching must be done in the gromacs root directory _before_ the cmake command is invoked.
@@ -17,8 +16,14 @@ specify the name of the PLUMED input file, e.g.:
gmx mdrun -plumed plumed.dat
+This patch also implements the -hrex keyword for gromacs. See \ref hrex
+
For more information on gromacs you should visit http://www.gromacs.org
EOF
}
+plumed_before_patch(){
+ plumed_patch_info
+}
+
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/md.cpp b/patches/gromacs-5.1.2.diff/src/programs/mdrun/md.cpp
index d558a2aa1333f46899cdc7f931127665b3233c3d..430c006c8e6bcf97c73372eddc53f349d8d64922 100644
--- a/patches/gromacs-5.1.2.diff/src/programs/mdrun/md.cpp
+++ b/patches/gromacs-5.1.2.diff/src/programs/mdrun/md.cpp
@@ -122,6 +122,10 @@ extern int plumedswitch;
extern plumed plumedmain;
/* END PLUMED */
+/* PLUMED HREX */
+extern int plumed_hrex;
+/* END PLUMED HREX */
+
#ifdef GMX_FAHCORE
#include "corewrap.h"
#endif
@@ -1045,6 +1049,88 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
}
clear_mat(force_vir);
+/* PLUMED HREX */
+ gmx_bool bHREX;
+ bHREX= repl_ex_nst > 0 && (step>0) && !bLastStep && do_per_step(step,repl_ex_nst) && plumed_hrex;
+
+ if(plumedswitch) if(bHREX){
+ gmx_enerdata_t *hrex_enerd;
+ snew(hrex_enerd,1);
+ init_enerdata(top_global->groups.grps[egcENER].nr,ir->fepvals->n_lambda,hrex_enerd);
+ int repl=-1;
+ int nrepl=-1;
+ if(MASTER(cr)){
+ repl=replica_exchange_get_repl(repl_ex);
+ nrepl=replica_exchange_get_nrepl(repl_ex);
+ }
+ if (DOMAINDECOMP(cr))
+ dd_collect_state(cr->dd,state,state_global);
+ else
+ copy_state_nonatomdata(state, state_global);
+ if(MASTER(cr)){
+ if(repl%2==step/repl_ex_nst%2){
+ if(repl-1>=0) exchange_state(cr->ms,repl-1,state_global);
+ }else{
+ if(repl+1<nrepl) exchange_state(cr->ms,repl+1,state_global);
+ }
+ }
+ if (!DOMAINDECOMP(cr))
+ copy_state_nonatomdata(state_global, state);
+ if(PAR(cr)){
+ if (DOMAINDECOMP(cr)) {
+ dd_partition_system(fplog,step,cr,TRUE,1,
+ state_global,top_global,ir,
+ state,&f,mdatoms,top,fr,vsite,shellfc,constr,
+ nrnb,wcycle,FALSE);
+ }
+ }
+ do_force(fplog, cr, ir, step, nrnb, wcycle, top, groups,
+ state->box, state->x, &state->hist,
+ f, force_vir, mdatoms, hrex_enerd, fcd,
+ state->lambda, graph,
+ fr, vsite, mu_tot, t, mdoutf_get_fp_field(outf), ed, bBornRadii,
+ GMX_FORCE_STATECHANGED |
+ ((DYNAMIC_BOX(*ir) || bRerunMD) ? GMX_FORCE_DYNAMICBOX : 0) |
+ GMX_FORCE_ALLFORCES |
+ GMX_FORCE_SEPLRF |
+ GMX_FORCE_VIRIAL |
+ GMX_FORCE_ENERGY |
+ GMX_FORCE_DHDL |
+ GMX_FORCE_NS |
+ ( ( fr->bTwinRange && do_per_step(step, ir->nstcalclr) ) ? GMX_FORCE_DO_LR :0) );
+ plumed_cmd(plumedmain,"GREX cacheLocalUSwap",&hrex_enerd->term[F_EPOT]);
+ sfree(hrex_enerd);
+
+/* exchange back */
+ if (DOMAINDECOMP(cr))
+ dd_collect_state(cr->dd,state,state_global);
+ else
+ copy_state_nonatomdata(state, state_global);
+ if(MASTER(cr)){
+ if(repl%2==step/repl_ex_nst%2){
+ if(repl-1>=0) exchange_state(cr->ms,repl-1,state_global);
+ }else{
+ if(repl+1<nrepl) exchange_state(cr->ms,repl+1,state_global);
+ }
+ }
+ if (!DOMAINDECOMP(cr))
+ copy_state_nonatomdata(state_global, state);
+ if(PAR(cr)){
+ if (DOMAINDECOMP(cr)) {
+ dd_partition_system(fplog,step,cr,TRUE,1,
+ state_global,top_global,ir,
+ state,&f,mdatoms,top,fr,vsite,shellfc,constr,
+ nrnb,wcycle,FALSE);
+ if(plumedswitch){
+ plumed_cmd(plumedmain,"setAtomsNlocal",&cr->dd->nat_home);
+ plumed_cmd(plumedmain,"setAtomsGatindex",cr->dd->gatindex);
+ }
+ }
+ }
+
+ }
+/* END PLUMED HREX */
+
/* We write a checkpoint at this MD step when:
* either at an NS step when we signalled through gs,
* or at the last step (but not when we do not want confout),
@@ -1179,6 +1265,8 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
if ((repl_ex_nst > 0) && (step > 0) && !bLastStep &&
do_per_step(step,repl_ex_nst)) plumed_cmd(plumedmain,"GREX savePositions",NULL);
if(plumedWantsToStop) ir->nsteps=step_rel+1;
+ if(bHREX)
+ plumed_cmd(plumedmain,"GREX cacheLocalUNow",&enerd->term[F_EPOT]);
}
/* END PLUMED */
}
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/mdrun.cpp b/patches/gromacs-5.1.2.diff/src/programs/mdrun/mdrun.cpp
index d91e40b12a126c7ca60c1cede7912b7a0511aa00..2575eae72a2c1493d5e84e8900f697df498b9a77 100644
--- a/patches/gromacs-5.1.2.diff/src/programs/mdrun/mdrun.cpp
+++ b/patches/gromacs-5.1.2.diff/src/programs/mdrun/mdrun.cpp
@@ -78,6 +78,10 @@ extern plumed plumedmain;
extern void(*plumedcmd)(plumed,const char*,const void*);
/* END PLUMED */
+/* PLUMED HREX */
+int plumed_hrex;
+/* END PLUMED HREX */
+
/*! \brief Return whether either of the command-line parameters that
* will trigger a multi-simulation is set */
static bool is_multisim_option_set(int argc, const char *const argv[])
@@ -406,6 +410,8 @@ int gmx_mdrun(int argc, char *argv[])
"Number of random exchanges to carry out each exchange interval (N^3 is one suggestion). -nex zero or not specified gives neighbor replica exchange." },
{ "-reseed", FALSE, etINT, {&repl_ex_seed},
"Seed for replica exchange, -1 is generate a seed" },
+ { "-hrex", FALSE, etBOOL, {&plumed_hrex},
+ "Enable hamiltonian replica exchange" },
{ "-imdport", FALSE, etINT, {&imdport},
"HIDDENIMD listening port" },
{ "-imdwait", FALSE, etBOOL, {&bIMDwait},
@@ -565,6 +571,15 @@ int gmx_mdrun(int argc, char *argv[])
plumed_cmd(plumedmain,"setPlumedDat",ftp2fn(efDAT,NFILE,fnm));
plumedswitch=1;
}
+ /* PLUMED HREX*/
+ if(getenv("PLUMED_HREX")) plumed_hrex=1;
+ if(plumed_hrex){
+ if(!plumedswitch) gmx_fatal(FARGS,"-hrex (or PLUMED_HREX) requires -plumed");
+ if(repl_ex_nst==0) gmx_fatal(FARGS,"-hrex (or PLUMED_HREX) replica exchange");
+ if(repl_ex_nex!=0) gmx_fatal(FARGS,"-hrex (or PLUMED_HREX) not compatible with -nex");
+ }
+ /* END PLUMED HREX */
+
/* END PLUMED */
rc = mdrunner(&hw_opt, fplog, cr, NFILE, fnm, oenv, bVerbose, bCompact,
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp b/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp
index c4683cf8328329416493885da79c0bb86885168d..e799bc66964a891d20d901b8fd0e543a9cfc03a3 100644
--- a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp
+++ b/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.cpp
@@ -59,6 +59,10 @@ extern int plumedswitch;
extern plumed plumedmain;
/* END PLUMED */
+/* PLUMED HREX */
+extern int plumed_hrex;
+/* END PLUMED HREX */
+
#define PROBABILITYCUTOFF 100
/* we don't bother evaluating if events are more rare than exp(-100) = 3.7x10^-44 */
@@ -566,7 +570,7 @@ static void exchange_rvecs(const gmx_multisim_t gmx_unused *ms, int gmx_unused b
}
}
-static void exchange_state(const gmx_multisim_t *ms, int b, t_state *state)
+void exchange_state(const gmx_multisim_t *ms, int b, t_state *state)
{
/* When t_state changes, this code should be updated. */
int ngtc, nnhpres;
@@ -647,7 +651,7 @@ static void copy_ints(const int *s, int *d, int n)
#define scopy_reals(v, n) copy_reals(state->v, state_local->v, n);
#define scopy_ints(v, n) copy_ints(state->v, state_local->v, n);
-static void copy_state_nonatomdata(t_state *state, t_state *state_local)
+void copy_state_nonatomdata(t_state *state, t_state *state_local)
{
/* When t_state changes, this code should be updated. */
int ngtc, nnhpres;
@@ -891,6 +895,11 @@ static real calc_delta(FILE *fplog, gmx_bool bPrint, struct gmx_repl_ex *re, int
{
fprintf(fplog, "Repl %d <-> %d dE_term = %10.3e (kT)\n", a, b, delta);
}
+
+/* this is necessary because with plumed HREX the energy contribution is
+ already taken into account */
+ if(plumed_hrex) delta=0.0;
+
if (re->bNPT)
{
/* revist the calculation for 5.0. Might be some improvements. */
@@ -1002,6 +1011,8 @@ test_for_replica_exchange(FILE *fplog,
int plumed_test_exchange_pattern=0;
/* END PLUMED */
+ if(plumed_test_exchange_pattern && plumed_hrex) gmx_fatal(FARGS,"hrex not compatible with ad hoc exchange patterns");
+
if (bMultiEx)
{
/* multiple random switch exchange */
@@ -1111,6 +1122,7 @@ test_for_replica_exchange(FILE *fplog,
if (i % 2 == m)
{
delta = calc_delta(fplog, bPrint, re, a, b, a, b);
+
/* PLUMED */
if(plumedswitch){
real adb,bdb,dplumed;
@@ -1518,3 +1530,13 @@ void print_replica_exchange_statistics(FILE *fplog, struct gmx_repl_ex *re)
/* print the transition matrix */
print_transition_matrix(fplog, re->nrepl, re->nmoves, re->nattempt);
}
+
+
+int replica_exchange_get_repl(const gmx_repl_ex_t re){
+ return re->repl;
+};
+
+int replica_exchange_get_nrepl(const gmx_repl_ex_t re){
+ return re->nrepl;
+};
+
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.h b/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.h
new file mode 100644
index 0000000000000000000000000000000000000000..29d7bfa4954834b9b02dcaed60e0e4f496e3ff67
--- /dev/null
+++ b/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.h
@@ -0,0 +1,85 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2011,2012,2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+
+#ifndef _repl_ex_h
+#define _repl_ex_h
+
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+
+#ifdef __cplusplus
+extern "C" {
+#endif
+
+/* Abstract type for replica exchange */
+typedef struct gmx_repl_ex *gmx_repl_ex_t;
+
+extern gmx_repl_ex_t init_replica_exchange(FILE *fplog,
+ const gmx_multisim_t *ms,
+ const t_state *state,
+ const t_inputrec *ir,
+ int nst, int nmultiex, int init_seed);
+/* Should only be called on the master nodes */
+
+extern gmx_bool replica_exchange(FILE *fplog,
+ const t_commrec *cr,
+ gmx_repl_ex_t re,
+ t_state *state, gmx_enerdata_t *enerd,
+ t_state *state_local,
+ gmx_int64_t step, real time);
+/* Attempts replica exchange, should be called on all nodes.
+ * Returns TRUE if this state has been exchanged.
+ * When running each replica in parallel,
+ * this routine collects the state on the master node before exchange.
+ * With domain decomposition, the global state after exchange is stored
+ * in state and still needs to be redistributed over the nodes.
+ */
+
+extern void print_replica_exchange_statistics(FILE *fplog, gmx_repl_ex_t re);
+/* Should only be called on the master nodes */
+
+extern int replica_exchange_get_repl(const gmx_repl_ex_t re);
+extern int replica_exchange_get_nrepl(const gmx_repl_ex_t re);
+extern void pd_collect_state(const t_commrec *cr, t_state *state);
+extern void exchange_state(const gmx_multisim_t *ms, int b, t_state *state);
+extern void copy_state_nonatomdata(t_state *state, t_state *state_local);
+
+#ifdef __cplusplus
+}
+#endif
+
+#endif /* _repl_ex_h */
diff --git a/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.h.preplumed b/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.h.preplumed
new file mode 100644
index 0000000000000000000000000000000000000000..ffedd2305f626acdec1086a2aaa0169a029548f8
--- /dev/null
+++ b/patches/gromacs-5.1.2.diff/src/programs/mdrun/repl_ex.h.preplumed
@@ -0,0 +1,79 @@
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2011,2012,2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+
+#ifndef _repl_ex_h
+#define _repl_ex_h
+
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+
+#ifdef __cplusplus
+extern "C" {
+#endif
+
+/* Abstract type for replica exchange */
+typedef struct gmx_repl_ex *gmx_repl_ex_t;
+
+extern gmx_repl_ex_t init_replica_exchange(FILE *fplog,
+ const gmx_multisim_t *ms,
+ const t_state *state,
+ const t_inputrec *ir,
+ int nst, int nmultiex, int init_seed);
+/* Should only be called on the master nodes */
+
+extern gmx_bool replica_exchange(FILE *fplog,
+ const t_commrec *cr,
+ gmx_repl_ex_t re,
+ t_state *state, gmx_enerdata_t *enerd,
+ t_state *state_local,
+ gmx_int64_t step, real time);
+/* Attempts replica exchange, should be called on all nodes.
+ * Returns TRUE if this state has been exchanged.
+ * When running each replica in parallel,
+ * this routine collects the state on the master node before exchange.
+ * With domain decomposition, the global state after exchange is stored
+ * in state and still needs to be redistributed over the nodes.
+ */
+
+extern void print_replica_exchange_statistics(FILE *fplog, gmx_repl_ex_t re);
+/* Should only be called on the master nodes */
+
+#ifdef __cplusplus
+}
+#endif
+
+#endif /* _repl_ex_h */
diff --git a/patches/patch.sh b/patches/patch.sh
index fa936d84e0d7e57f244c7333e19416753c804cec..8a8cb524e8f08ceb5a6d337eae818d0d1bf05f1d 100755
--- a/patches/patch.sh
+++ b/patches/patch.sh
@@ -55,6 +55,7 @@ multiple_actions=
otherfiles=
save_originals=
quiet=
+mdroot=
for option
do
@@ -73,9 +74,11 @@ do
(--new=*) test -n "$action" && multiple_actions=yes ; action=new ; newpatch="${prefix_option#--new=}" ;;
(--description) echo "patch an MD engine" ; exit ;;
(--engine=*) engine="${prefix_option#--engine=}" ;;
+ (--mdroot=*) mdroot="${prefix_option#--mdroot=}" ;;
(--mode=*) mode="${prefix_option#--mode=}" ;;
(--diff=*) diff="${prefix_option#--diff=}" ;;
(--engine|-e) prefix="--engine=" ;;
+ (--mdroot) prefix="--mdroot" ;;
(--root=*) prefix="--root="; PLUMED_ROOT="${prefix_option#--root=}" ;;
(--diff|-d) prefix="--diff=" ;;
(--mode|-m) prefix="--mode=" ;;
@@ -91,6 +94,13 @@ do
esac
done
+if [ -n "$mdroot" ] ; then
+ if ! cd "$mdroot" ; then
+ echo "Directory $mdroot does not exist"
+ exit
+ fi
+fi
+
if [ -n "$multiple_actions" ] ; then
echo "Too many actions. -h for help"
exit
diff --git a/regtest/basic/rt-hrex-0/Makefile b/regtest/basic/rt-hrex-0/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/basic/rt-hrex-0/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt-hrex-0/config b/regtest/basic/rt-hrex-0/config
new file mode 100644
index 0000000000000000000000000000000000000000..e78e32cb58c0eafa69367de46d374e0ae3b87da4
--- /dev/null
+++ b/regtest/basic/rt-hrex-0/config
@@ -0,0 +1,3 @@
+type=plumed
+# this is to test a different name
+arg="partial_tempering 0.5 < processed.top"
diff --git a/regtest/basic/rt-hrex-0/out.reference b/regtest/basic/rt-hrex-0/out.reference
new file mode 100644
index 0000000000000000000000000000000000000000..f790f4166f8f2896df5d7baba04f767753395dff
--- /dev/null
+++ b/regtest/basic/rt-hrex-0/out.reference
@@ -0,0 +1,1139 @@
+;
+; File 'topol.top' was generated
+; By user: bussi (3321)
+; On host: tredici.sbp.sissa.it
+; At date: Thu Mar 7 12:58:40 2013
+;
+; This is a standalone topology file
+;
+; It was generated using program:
+; pdb2gmx_d - VERSION 4.6.1
+;
+; Command line was:
+; ../install/bin/pdb2gmx_d -f start.gro
+;
+; Force field was read from the standard Gromacs share directory.
+;
+
+; Include forcefield parameters
+********************************************************************
+* The original ffamber ports were written by Eric J. Sorin, *
+* CSU Long Beach, Dept. of Chem & Biochem, and have now been *
+* integrated with the standard gromacs distribution. *
+* (Please don't blame Eric for errors we might have introduced.) *
+* For the implementation/validation, please read/cite: *
+* Sorin & Pande (2005). Biophys. J. 88(4), 2472-2493. *
+* For related material and updates, please consult *
+* http://chemistry.csulb.edu/ffamber/ *
+********************************************************************
+
+
+[ defaults ]
+; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
+1 2 yes 0.5 0.8333
+
+[ atomtypes ]
+; name at.num mass charge ptype sigma epsilon
+Br 35 79.90 0.0000 A 0.00000e+00 0.00000e+00
+Br_ Br 79.90 0.0000 A 0.00000e+00 0 ; scaled
+C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+C_ C 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CA_ CA 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CB_ CB 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CC 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CC_ CC 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CK 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CK_ CK 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CM 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CM_ CM 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CN 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CN_ CN 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CQ 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CQ_ CQ 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CR 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CR_ CR 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CT 6 12.01 0.0000 A 3.39967e-01 4.57730e-01
+CT_ CT 12.01 0.0000 A 3.39967e-01 0.228865 ; scaled
+CV 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CV_ CV 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CW 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CW_ CW 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+C* 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+C*_ C* 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+C0 20 40.08 0.0000 A 3.05240e-01 1.92376e+00
+C0_ C0 40.08 0.0000 A 3.05240e-01 0.96188 ; scaled
+F 9 19.00 0.0000 A 3.11815e-01 2.55224e-01
+F_ F 19.00 0.0000 A 3.11815e-01 0.127612 ; scaled
+H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
+H_ H 1.008 0.0000 A 1.06908e-01 0.0328444 ; scaled
+HC 1 1.008 0.0000 A 2.64953e-01 6.56888e-02
+HC_ HC 1.008 0.0000 A 2.64953e-01 0.0328444 ; scaled
+H1 1 1.008 0.0000 A 2.47135e-01 6.56888e-02
+H1_ H1 1.008 0.0000 A 2.47135e-01 0.0328444 ; scaled
+H2 1 1.008 0.0000 A 2.29317e-01 6.56888e-02
+H2_ H2 1.008 0.0000 A 2.29317e-01 0.0328444 ; scaled
+H3 1 1.008 0.0000 A 2.11499e-01 6.56888e-02
+H3_ H3 1.008 0.0000 A 2.11499e-01 0.0328444 ; scaled
+HA 1 1.008 0.0000 A 2.59964e-01 6.27600e-02
+HA_ HA 1.008 0.0000 A 2.59964e-01 0.03138 ; scaled
+H4 1 1.008 0.0000 A 2.51055e-01 6.27600e-02
+H4_ H4 1.008 0.0000 A 2.51055e-01 0.03138 ; scaled
+H5 1 1.008 0.0000 A 2.42146e-01 6.27600e-02
+H5_ H5 1.008 0.0000 A 2.42146e-01 0.03138 ; scaled
+HO 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+HO_ HO 1.008 0.0000 A 0.00000e+00 0 ; scaled
+HS 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
+HS_ HS 1.008 0.0000 A 1.06908e-01 0.0328444 ; scaled
+HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+HW_ HW 1.008 0.0000 A 0.00000e+00 0 ; scaled
+HP 1 1.008 0.0000 A 1.95998e-01 6.56888e-02
+HP_ HP 1.008 0.0000 A 1.95998e-01 0.0328444 ; scaled
+I 53 126.9 0.0000 A 4.18722e-01 1.67360e+00
+I_ I 126.9 0.0000 A 4.18722e-01 0.8368 ; scaled
+Cl 17 35.45 0.0000 A 4.40104e-01 4.18400e-01
+Cl_ Cl 35.45 0.0000 A 4.40104e-01 0.2092 ; scaled
+Na 11 22.99 0.0000 A 3.32840e-01 1.15897e-02
+Na_ Na 22.99 0.0000 A 3.32840e-01 0.00579485 ; scaled
+IB 0 131.0 0.0000 A 8.90899e-01 4.18400e-01
+IB_ IB 131.0 0.0000 A 8.90899e-01 0.2092 ; scaled
+MG 12 24.305 0.0000 A 1.41225e-01 3.74342e+00
+MG_ MG 24.305 0.0000 A 1.41225e-01 1.87171 ; scaled
+N 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+N_ N 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled
+NA 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+NA_ NA 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled
+NB 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+NB_ NB 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled
+NC 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+NC_ NC 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled
+N2 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+N2_ N2 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled
+N3 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+N3_ N3 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled
+N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+N*_ N* 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled
+O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
+O_ O 16.00 0.0000 A 2.95992e-01 0.43932 ; scaled
+OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01
+OW_ OW 16.00 0.0000 A 3.15061e-01 0.318193 ; scaled
+OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01
+OH_ OH 16.00 0.0000 A 3.06647e-01 0.440157 ; scaled
+OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01
+OS_ OS 16.00 0.0000 A 3.00001e-01 0.35564 ; scaled
+O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
+O2_ O2 16.00 0.0000 A 2.95992e-01 0.43932 ; scaled
+P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01
+P_ P 30.97 0.0000 A 3.74177e-01 0.4184 ; scaled
+S 16 32.06 0.0000 A 3.56359e-01 1.04600e+00
+S_ S 32.06 0.0000 A 3.56359e-01 0.523 ; scaled
+SH 16 32.06 0.0000 A 3.56359e-01 1.04600e+00
+SH_ SH 32.06 0.0000 A 3.56359e-01 0.523 ; scaled
+CU 29 63.55 0.0000 A 3.39967e-01 3.59824e-01
+CU_ CU 63.55 0.0000 A 3.39967e-01 0.179912 ; scaled
+FE 26 55.00 0.0000 A 0.00000e+00 0.00000e+00
+FE_ FE 55.00 0.0000 A 0.00000e+00 0 ; scaled
+K 19 39.10 0.0000 A 4.73602e-01 1.37235e-03
+K_ K 39.10 0.0000 A 4.73602e-01 0.000686175 ; scaled
+Rb 37 85.47 0.0000 A 5.26699e-01 7.11280e-04
+Rb_ Rb 85.47 0.0000 A 5.26699e-01 0.00035564 ; scaled
+Cs 55 132.91 0.0000 A 6.04920e-01 3.37230e-04
+Cs_ Cs 132.91 0.0000 A 6.04920e-01 0.000168615 ; scaled
+; spc water - use only with spc.itp & settles
+OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01
+OW_spc_ OW_spc 15.9994 0.0000 A 3.16557e-01 0.325315 ; scaled
+HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00
+HW_spc_ HW_spc 1.0080 0.0000 A 0.00000e+00 0 ; scaled
+Li 3 6.94 0.0000 A 2.02590e-01 7.65672e-02
+Li_ Li 6.94 0.0000 A 2.02590e-01 0.0382836 ; scaled
+Zn 30 65.4 0.0000 A 1.95998e-01 5.23000e-02
+Zn_ Zn 65.4 0.0000 A 1.95998e-01 0.02615 ; scaled
+;tip4p-EW
+HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+HW_tip4pew_ HW_tip4pew 1.008 0.0000 A 0.00000e+00 0 ; scaled
+OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01
+OW_tip4pew_ OW_tip4pew 16.00 0.0000 A 3.16435e-01 0.340473 ; scaled
+; tip4p
+HW_tip4p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+HW_tip4p_ HW_tip4p 1.008 0.0000 A 0.00000e+00 0 ; scaled
+OW_tip4p 8 16.00 0.0000 A 3.15365e-01 6.48520e-01
+OW_tip4p_ OW_tip4p 16.00 0.0000 A 3.15365e-01 0.32426 ; scaled
+;tip5p
+HW_tip5p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+HW_tip5p_ HW_tip5p 1.008 0.0000 A 0.00000e+00 0 ; scaled
+OW_tip5p 8 16.00 0.0000 A 3.12000e-01 6.69440e-01
+OW_tip5p_ OW_tip5p 16.00 0.0000 A 3.12000e-01 0.33472 ; scaled
+; dummy defs
+; MW=Dummy mass for tip4p/EW/5p water extra point charge
+MW 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00
+MW_ MW 0.0000 0.0000 A 0.00000e+00 0 ; scaled
+; Dummy masses for rigid CH3 and NH3 groups
+MCH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00
+MCH3_ MCH3 0.0000 0.0000 A 0.00000e+00 0 ; scaled
+MNH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00
+MNH3_ MNH3 0.0000 0.0000 A 0.00000e+00 0 ; scaled
+[ bondtypes ]
+; i j func b0 kb
+ C C 1 0.1525 259408.0 ; new99
+ C OS 1 0.1323 376560.0 ; new99
+ C H4 1 0.1080 307105.6 ; new99
+ C H5 1 0.1080 307105.6 ; new99
+ CA OH 1 0.1364 376560.0 ; new99
+ CM OS 1 0.1240 401664.0 ; new99
+ Cl CT 1 0.1766 194137.6 ; new99
+ Br CT 1 0.1944 133051.2 ; new99
+ I CT 1 0.2166 123846.4 ; new99
+ F CA 1 0.1359 323004.8 ; new99
+ Cl CA 1 0.1727 161502.4 ; new99
+ I CA 1 0.2075 143092.8 ; new99
+ Br CA 1 0.1890 143929.6 ; new99
+ OW HW 1 0.09572 462750.4 ; P water
+ HW HW 1 0.15136 462750.4 ; P water
+ C CA 1 0.14090 392459.2 ; 7,(1986),230; TYR
+ C CB 1 0.14190 374049.6 ; 7,(1986),230; GUA
+ C CM 1 0.14440 343088.0 ; 7,(1986),230; THY,URA
+ C CT 1 0.15220 265265.6 ; 7,(1986),230; AA
+ C N* 1 0.13830 354803.2 ; 7,(1986),230; CYT,URA
+ C NA 1 0.13880 349782.4 ; 7,(1986),230; GUA.URA
+ C NC 1 0.13580 382417.6 ; 7,(1986),230; CYT
+ C O 1 0.12290 476976.0 ; 7,(1986),230; AA,CYT,GUA,THY,URA
+ C O2 1 0.12500 548940.8 ; 7,(1986),230; GLU,ASP
+ C OH 1 0.13640 376560.0 ; 7,(1986),230; TYR
+ CA CA 1 0.14000 392459.2 ; 7,(1986),230; BENZENE,PHE,TRP,TYR
+ CA CB 1 0.14040 392459.2 ; 7,(1986),230; ADE,TRP
+ CA CM 1 0.14330 357313.6 ; 7,(1986),230; CYT
+ CA CT 1 0.15100 265265.6 ; 7,(1986),230; PHE,TYR
+ CA HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; PHE,TRP,TYR
+ CA H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; no assigned
+ CA N2 1 0.13400 402500.8 ; 7,(1986),230; ARG,CYT,GUA
+ CA NA 1 0.13810 357313.6 ; 7,(1986),230; GUA
+ CA NC 1 0.13390 404174.4 ; 7,(1986),230; ADE,CYT,GUA
+ CB CB 1 0.13700 435136.0 ; 7,(1986),230; ADE,GUA
+ CB N* 1 0.13740 364844.8 ; 7,(1986),230; ADE,GUA
+ CB NB 1 0.13910 346435.2 ; 7,(1986),230; ADE,GUA
+ CB NC 1 0.13540 385764.8 ; 7,(1986),230; ADE,GUA
+ CK H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE,GUA
+ CK N* 1 0.13710 368192.0 ; 7,(1986),230; ADE,GUA
+ CK NB 1 0.13040 442667.2 ; 7,(1986),230; ADE,GUA
+ CM CM 1 0.13500 459403.2 ; 7,(1986),230; CYT,THY,URA
+ CM CT 1 0.15100 265265.6 ; 7,(1986),230; THY
+ CM HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA
+ CM H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA
+ CM H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; not assigned
+ CM N* 1 0.13650 374886.4 ; 7,(1986),230; CYT,THY,URA
+ CQ H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE
+ CQ NC 1 0.13240 420073.6 ; 7,(1986),230; ADE
+ CT CT 1 0.15260 259408.0 ; 7,(1986),230; AA, SUGARS
+ CT HC 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, SUGARS
+ CT H1 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, RIBOSE
+ CT H2 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; SUGARS
+ CT H3 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; not assigned
+ CT HP 1 0.10900 284512.0 ; nged from 331; AA-lysine, methyl ammonium cation
+ CT N* 1 0.14750 282001.6 ; 7,(1986),230; ADE,CYT,GUA,THY,URA
+ CT N2 1 0.14630 282001.6 ; 7,(1986),230; ARG
+ CT OH 1 0.14100 267776.0 ; 7,(1986),230; SUGARS
+ CT OS 1 0.14100 267776.0 ; 7,(1986),230; NUCLEIC ACIDS
+ H N2 1 0.10100 363171.2 ; 7,(1986),230; ADE,CYT,GUA,ARG
+ H N* 1 0.10100 363171.2 ; plain unmethylated bases ADE,CYT,GUA,ARG
+ H NA 1 0.10100 363171.2 ; 7,(1986),230; GUA,URA,HIS
+ HO OH 1 0.09600 462750.4 ; 7,(1986),230; SUGARS,SER,TYR
+ HO OS 1 0.09600 462750.4 ; 7,(1986),230; NUCLEOTIDE ENDS
+ O2 P 1 0.14800 439320.0 ; 7,(1986),230; NA PHOSPHATES
+ OH P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES
+ OS P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES
+ C* HC 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes, not needed AA
+ C N 1 0.13350 410032.0 ; 7,(1986),230; AA
+ C* CB 1 0.14590 324678.4 ; 7,(1986),230; TRP
+ C* CT 1 0.14950 265265.6 ; 7,(1986),230; TRP
+ C* CW 1 0.13520 456892.8 ; 7,(1986),230; TRP
+ CA CN 1 0.14000 392459.2 ; 7,(1986),230; TRP
+ CB CN 1 0.14190 374049.6 ; 7,(1986),230; TRP
+ CC CT 1 0.15040 265265.6 ; 7,(1986),230; HIS
+ CC CV 1 0.13750 428441.6 ; 7,(1986),230; HIS(delta)
+ CC CW 1 0.13710 433462.4 ; 7,(1986),230; HIS(epsilon)
+ CC NA 1 0.13850 353129.6 ; 7,(1986),230; HIS
+ CC NB 1 0.13940 343088.0 ; 7,(1986),230; HIS
+ CN NA 1 0.13800 358150.4 ; 7,(1986),230; TRP
+ CR H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS
+ CR NA 1 0.13430 399153.6 ; 7,(1986),230; HIS
+ CR NB 1 0.13350 408358.4 ; 7,(1986),230; HIS
+ CT N 1 0.14490 282001.6 ; 7,(1986),230; AA
+ CT N3 1 0.14710 307105.6 ; 7,(1986),230; LYS
+ CT S 1 0.18100 189953.6 ; ged from 222.0 based on dimethylS nmodes
+ CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes
+ CV H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; HIS
+ CV NB 1 0.13940 343088.0 ; 7,(1986),230; HIS
+ CW H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS(epsilon,+)
+ CW NA 1 0.13810 357313.6 ; 7,(1986),230; HIS,TRP
+ H N 1 0.10100 363171.2 ; 7,(1986),230; AA
+ H N3 1 0.10100 363171.2 ; 7,(1986),230; LYS
+ HS SH 1 0.13360 229283.2 ; 7,(1986),230; CYS
+ S S 1 0.20380 138908.8 ; 7,(1986),230; CYX (SCHERAGA)
+ CT F 1 0.13800 307105.6 ; 13,(1992),963;CF4; R0=1.332 FOR CHF3
+
+
+
+[ constrainttypes ]
+; this section is implemented manually from bond & angle values
+
+; constraints for rigid CH3 groups
+ MCH3 CT 2 0.166426
+ MCH3 S 2 0.193875
+ MCH3 MCH3 2 0.092163
+; constraints for rigid NH3 groups
+ MNH3 CT 2 0.158254
+ MNH3 MNH3 2 0.080229
+
+; angle-derived constraints for OH and SH groups in proteins
+; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
+ C HO 2 0.195074
+ CA HO 2 0.195074
+ CT HO 2 0.194132
+ CT HS 2 0.235935
+
+
+
+[ angletypes ]
+; i j k func th0 cth
+HW OW HW 1 104.520 836.800 ; TIP3P water
+HW HW OW 1 127.740 0.000 ; (found in crystallographic water with 3 bonds)
+C C O 1 120.000 669.440 ; new99
+C C OH 1 120.000 669.440 ; new99
+CT C CT 1 117.000 527.184 ; new99
+CT C OS 1 115.000 669.440 ; new99
+O C OS 1 125.000 669.440 ; new99
+H4 C C 1 120.000 418.400 ; new99
+H4 C CM 1 115.000 418.400 ; new99
+H4 C CT 1 115.000 418.400 ; new99
+H4 C O 1 120.000 418.400 ; new99
+H4 C OH 1 120.000 418.400 ; new99
+H5 C N 1 120.000 418.400 ; new99
+H5 C O 1 119.000 418.400 ; new99
+H5 C OH 1 107.000 418.400 ; new99
+H5 C OS 1 107.000 418.400 ; new99
+CA CA OH 1 120.000 585.760 ; new99
+CA OH HO 1 113.000 418.400 ; new99
+F CA CA 1 121.000 585.760 ; new99
+Cl CA CA 1 118.800 585.760 ; new99
+Br CA CA 1 118.800 585.760 ; new99
+I CA CA 1 118.800 585.760 ; new99
+CM CM OS 1 125.000 669.440 ; new99
+H4 CM OS 1 113.000 418.400 ; new99
+HA CM HA 1 120.000 292.880 ; new99
+HA CM CT 1 120.000 418.400 ; new99
+H1 CT CM 1 109.500 418.400 ; new99
+HC CT CM 1 109.500 418.400 ; new99
+C CT OS 1 109.500 502.080 ; new99
+CM CT CT 1 111.000 527.184 ; new99
+CM CT OS 1 109.500 418.400 ; new99
+CT CT CA 1 114.000 527.184 ; new99
+OS CT OS 1 101.000 502.080 ; new99
+F CT CT 1 109.000 418.400 ; new99
+F CT H2 1 109.500 418.400 ; new99
+Cl CT CT 1 108.500 418.400 ; new99
+Cl CT H1 1 108.500 418.400 ; new99
+Br CT CT 1 108.000 418.400 ; new99
+Br CT H1 1 106.500 418.400 ; new99
+I CT CT 1 106.000 418.400 ; new99
+CB C NA 1 111.300 585.760 ; NA
+CB C O 1 128.800 669.440 ;
+CM C NA 1 114.100 585.760 ;
+CM C O 1 125.300 669.440 ;
+CT C O 1 120.400 669.440 ;
+CT C O2 1 117.000 585.760 ;
+CT C OH 1 110.000 669.440 ; new99
+N* C NA 1 115.400 585.760 ;
+N* C NC 1 118.600 585.760 ;
+N* C O 1 120.900 669.440 ;
+NA C O 1 120.600 669.440 ;
+NC C O 1 122.500 669.440 ;
+CT C N 1 116.600 585.760 ; AA general
+N C O 1 122.900 669.440 ; AA general
+O C O 1 126.000 669.440 ; AA COO- terminal residues
+O2 C O2 1 126.000 669.440 ; AA GLU (SCH JPC 79,2379)
+O C OH 1 120.000 669.440 ;
+CA C CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA tyr
+CA C OH 1 120.000 585.760 ; AA tyr
+C CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
+CA CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
+CA CA CB 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
+CA CA CT 1 120.000 585.760 ;
+CA CA HA 1 120.000 418.400 ; new99
+CA CA H4 1 120.000 418.400 ; new99
+CB CA HA 1 120.000 418.400 ; new99
+CB CA H4 1 120.000 418.400 ; new99
+CB CA N2 1 123.500 585.760 ;
+CB CA NC 1 117.300 585.760 ;
+CM CA N2 1 120.100 585.760 ;
+CM CA NC 1 121.500 585.760 ;
+N2 CA NA 1 116.000 585.760 ;
+N2 CA NC 1 119.300 585.760 ;
+NA CA NC 1 123.300 585.760 ;
+C CA HA 1 120.000 418.400 ; new99 tyr
+N2 CA N2 1 120.000 585.760 ; AA arg
+CN CA HA 1 120.000 418.400 ; new99 trp
+CA CA CN 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+C CB CB 1 119.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA gua
+C CB NB 1 130.000 585.760 ;
+CA CB CB 1 117.300 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA ade
+CA CB NB 1 132.400 585.760 ;
+CB CB N* 1 106.200 585.760 ;
+CB CB NB 1 110.400 585.760 ;
+CB CB NC 1 127.700 585.760 ;
+N* CB NC 1 126.200 585.760 ;
+C* CB CA 1 134.900 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+C* CB CN 1 108.800 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+CA CB CN 1 116.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+H5 CK N* 1 123.050 418.400 ; new99
+H5 CK NB 1 123.050 418.400 ; new99
+N* CK NB 1 113.900 585.760 ;
+C CM CM 1 120.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA thy
+C CM CT 1 119.700 585.760 ;
+C CM HA 1 119.700 418.400 ; new99
+C CM H4 1 119.700 418.400 ; new99
+CA CM CM 1 117.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA cyt
+CA CM HA 1 123.300 418.400 ; new99
+CA CM H4 1 123.300 418.400 ; new99
+CM CM CT 1 119.700 585.760 ;
+CM CM HA 1 119.700 418.400 ; new99
+CM CM H4 1 119.700 418.400 ; new99
+CM CM N* 1 121.200 585.760 ;
+H4 CM N* 1 119.100 418.400 ; new99
+H5 CQ NC 1 115.450 418.400 ; new99
+NC CQ NC 1 129.100 585.760 ;
+CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT CT 1 109.500 334.720 ;
+CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT N* 1 109.500 418.400 ;
+CT CT OH 1 109.500 418.400 ;
+CT CT OS 1 109.500 418.400 ;
+HC CT HC 1 109.500 292.880 ;
+H1 CT H1 1 109.500 292.880 ;
+HP CT HP 1 109.500 292.880 ; AA lys, ch3nh4+
+H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
+H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
+H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes
+H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
+H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
+N* CT OS 1 109.500 418.400 ;
+H1 CT N 1 109.500 418.400 ; AA general changed based on NMA nmodes
+C CT H1 1 109.500 418.400 ; AA general changed based on NMA nmodes
+C CT HP 1 109.500 418.400 ; AA zwitterion changed based on NMA nmodes
+H1 CT S 1 109.500 418.400 ; AA cys changed based on NMA nmodes
+H1 CT SH 1 109.500 418.400 ; AA cyx changed based on NMA nmodes
+CT CT S 1 114.700 418.400 ; AA cyx (SCHERAGA JPC 79,1428)
+CT CT SH 1 108.600 418.400 ; AA cys
+H2 CT H2 1 109.500 292.880 ; AA lys
+H1 CT N2 1 109.500 418.400 ; AA arg changed based on NMA nmodes
+HP CT N3 1 109.500 418.400 ; AA lys, ch3nh3+, changed based on NMA nmodes
+CA CT CT 1 114.000 527.184 ; AA phe tyr (SCH JPC 79,2379)
+C CT HC 1 109.500 418.400 ; AA gln changed based on NMA nmodes
+C CT N 1 110.100 527.184 ; AA general
+CT CT N2 1 111.200 669.440 ; AA arg (JCP 76, 1439)
+CT CT N 1 109.700 669.440 ; AA ala, general (JACS 94, 2657)
+C CT CT 1 111.100 527.184 ; AA general
+CA CT HC 1 109.500 418.400 ; AA tyr changed based on NMA nmodes
+CT CT N3 1 111.200 669.440 ; AA lys (JCP 76, 1439)
+CC CT CT 1 113.100 527.184 ; AA his
+CC CT HC 1 109.500 418.400 ; AA his changed based on NMA nmodes
+C CT N3 1 111.200 669.440 ; AA amino terminal residues
+C* CT CT 1 115.600 527.184 ; AA trp
+C* CT HC 1 109.500 418.400 ; AA trp changed based on NMA nmodes
+CT CC NA 1 120.000 585.760 ; AA his
+CT CC CV 1 120.000 585.760 ; AA his
+CT CC NB 1 120.000 585.760 ; AA his
+CV CC NA 1 120.000 585.760 ; AA his
+CW CC NA 1 120.000 585.760 ; AA his
+CW CC NB 1 120.000 585.760 ; AA his
+CT CC CW 1 120.000 585.760 ; AA his
+H5 CR NA 1 120.000 418.400 ; new99 his
+H5 CR NB 1 120.000 418.400 ; new99 his
+NA CR NA 1 120.000 585.760 ; AA his
+NA CR NB 1 120.000 585.760 ; AA his
+CC CV H4 1 120.000 418.400 ; new99 his
+CC CV NB 1 120.000 585.760 ; AA his
+H4 CV NB 1 120.000 418.400 ; new99 his
+CC CW H4 1 120.000 418.400 ; new99 his
+CC CW NA 1 120.000 585.760 ; AA his
+H4 CW NA 1 120.000 418.400 ; new99 his
+C* CW H4 1 120.000 418.400 ; new99 trp
+C* CW NA 1 108.700 585.760 ; AA trp
+CT C* CW 1 125.000 585.760 ; AA trp
+CB C* CT 1 128.600 585.760 ; AA trp
+CB C* CW 1 106.400 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+CA CN NA 1 132.800 585.760 ; AA trp
+CB CN NA 1 104.400 585.760 ; AA trp
+CA CN CB 1 122.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+C N CT 1 121.900 418.400 ; AA general
+C N H 1 120.000 418.400 ; new99 general, gln, asn,changed based on NMA nmodes
+CT N H 1 118.040 418.400 ; new99 general, changed based on NMA nmodes
+CT N CT 1 118.000 418.400 ; AA pro (DETAR JACS 99,1232)
+H N H 1 120.000 292.880 ; ade,cyt,gua,gln,asn **
+C N* CM 1 121.600 585.760 ;
+C N* CT 1 117.600 585.760 ;
+C N* H 1 119.200 418.400 ; new99
+CB N* CK 1 105.400 585.760 ;
+CB N* CT 1 125.800 585.760 ;
+CB N* H 1 125.800 418.400 ; new99
+CK N* CT 1 128.800 585.760 ;
+CK N* H 1 128.800 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes
+CM N* CT 1 121.200 585.760 ;
+CM N* H 1 121.200 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes
+CA N2 H 1 120.000 418.400 ; new99
+H N2 H 1 120.000 292.880 ;
+CT N2 H 1 118.400 418.400 ; new99 arg
+CA N2 CT 1 123.200 418.400 ; AA arg
+CT N3 H 1 109.500 418.400 ; AA lys, changed based on NMA nmodes
+CT N3 CT 1 109.500 418.400 ; AA pro/nt
+H N3 H 1 109.500 292.880 ; AA lys, AA(end)
+C NA C 1 126.400 585.760 ;
+C NA CA 1 125.200 585.760 ;
+C NA H 1 116.800 418.400 ; new99
+CA NA H 1 118.000 418.400 ; new99
+CC NA CR 1 120.000 585.760 ; AA his
+CC NA H 1 120.000 418.400 ; new99 his
+CR NA CW 1 120.000 585.760 ; AA his
+CR NA H 1 120.000 418.400 ; new99 his
+CW NA H 1 120.000 418.400 ; new99 his
+CN NA CW 1 111.600 585.760 ; AA trp
+CN NA H 1 123.100 418.400 ; new99 trp
+CB NB CK 1 103.800 585.760 ;
+CC NB CR 1 117.000 585.760 ; AA his
+CR NB CV 1 117.000 585.760 ; AA his
+C NC CA 1 120.500 585.760 ;
+CA NC CB 1 112.200 585.760 ;
+CA NC CQ 1 118.600 585.760 ;
+CB NC CQ 1 111.000 585.760 ;
+C OH HO 1 113.000 418.400 ; new99
+CT OH HO 1 108.500 460.240 ;
+HO OH P 1 108.500 376.560 ;
+CT OS CT 1 109.500 502.080 ;
+CT OS P 1 120.500 836.800 ;
+P OS P 1 120.500 836.800 ;
+O2 P OH 1 108.230 376.560 ;
+O2 P O2 1 119.900 1171.520 ;
+O2 P OS 1 108.230 836.800 ;
+OH P OS 1 102.600 376.560 ;
+OS P OS 1 102.600 376.560 ;
+CT S CT 1 98.900 518.816 ; AA met
+CT S S 1 103.700 569.024 ; AA cyx (SCHERAGA JPC 79,1428)
+CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes
+HS SH HS 1 92.070 292.880 ; AA cys
+F CT F 1 109.100 644.336 ; JCC,13,(1992),963;
+F CT H1 1 109.500 418.400 ; new99
+N C N 1 120.000 585.760 ; Added for Urea (same as N2-CA-N2) - EJS
+
+[ dihedraltypes ]
+;i j k l func phase kd pn
+; LINE(466) CA CA CA OH 4 180.00 4.60240 2 ; new99
+; LINE(467) H5 O C OH 4 180.00 4.60240 2 ; new99
+; LINE(468) H5 O C OS 4 180.00 4.60240 2 ; new99
+; LINE(469) CM CT CM HA 4 180.00 4.60240 2 ; new99
+; LINE(470) CA CA CA Br 4 180.00 4.60240 2 ; new99
+; LINE(471) CM H4 C O 4 180.00 4.60240 2 ; new99
+; LINE(472) C CT N H 4 180.00 4.60240 2 ; new99
+; LINE(473) C CT N O 4 180.00 4.60240 2 ; new99
+; LINE(474) CB CK N* CT 4 180.00 4.18400 2 ;
+; LINE(475) CK CB N* CT 4 180.00 4.18400 2 ;
+; LINE(476) C CM N* CT 4 180.00 4.18400 2 ; dac guess, 9/94
+; LINE(477) CT N* C CM 4 180.00 4.18400 2 ;
+; LINE(478) CM C CM CT 4 180.00 4.60240 2 ;
+; LINE(479) CT O C OH 4 180.00 43.93200 2 ;
+; LINE(480) NA CV CC CT 4 180.00 4.60240 2 ;
+; LINE(481) NB CW CC CT 4 180.00 4.60240 2 ;
+; LINE(482) NA CW CC CT 4 180.00 4.60240 2 ;
+; LINE(483) CW CB C* CT 4 180.00 4.60240 2 ;
+; LINE(484) CA CA CA CT 4 180.00 4.60240 2 ;
+; LINE(485) C CM CM CT 4 180.00 4.60240 2 ; dac guess, 9/94
+; LINE(486) NC CM CA N2 4 180.00 4.60240 2 ; dac guess, 9/94
+; LINE(487) CB NC CA N2 4 180.00 4.60240 2 ; dac, 10/94
+; LINE(488) NA NC CA N2 4 180.00 4.60240 2 ; dac, 10/94
+; LINE(489) CA CA C OH 4 180.00 4.60240 2 ;
+; LINE(490) CT CV CC NA 4 180.00 4.60240 2 ;
+; LINE(491) CT CW CC NB 4 180.00 4.60240 2 ;
+; LINE(492) CT CW CC NA 4 180.00 4.60240 2 ;
+; LINE(493) CB CT C* CW 4 180.00 4.60240 2 ;
+; LINE(494) CM N2 CA NC 4 180.00 4.60240 2 ;
+; LINE(495) CB N2 CA NC 4 180.00 4.60240 2 ;
+; LINE(496) N2 NA CA NC 4 180.00 4.60240 2 ;
+; LINE(497) N N C O 4 180.00 43.93200 2 ; urea
+; LINE(498) X O2 C O2 4 180.00 43.93200 2 ; JCC,7,(1986),230
+; LINE(499) X N2 CA N2 4 180.00 43.93200 2 ; JCC,7,(1986),230
+; LINE(500) X CT N CT 4 180.00 4.18400 2 ; JCC,7,(1986),230
+; LINE(501) X X C O 4 180.00 43.93200 2 ; JCC,7,(1986),230
+; LINE(502) X X N H 4 180.00 4.18400 2 ; JCC,7,(1986),230
+; LINE(503) X X N2 H 4 180.00 4.18400 2 ; JCC,7,(1986),230
+; LINE(504) X X NA H 4 180.00 4.18400 2 ; JCC,7,(1986),230
+; LINE(505) X X CA HA 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
+; LINE(506) X X CW H4 4 180.00 4.60240 2 ;
+; LINE(507) X X CR H5 4 180.00 4.60240 2 ;
+; LINE(508) X X CV H4 4 180.00 4.60240 2 ;
+; LINE(509) X X CQ H5 4 180.00 4.60240 2 ;
+; LINE(510) X X CK H5 4 180.00 4.60240 2 ;
+; LINE(511) X X CM H4 4 180.00 4.60240 2 ;
+; LINE(512) X X CM HA 4 180.00 4.60240 2 ;
+; LINE(513) X X CA H4 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
+; LINE(514) X X CA H5 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
+
+
+[ dihedraltypes ]
+;i j k l func
+; LINE(519) CT CT OS CT 9 0.0 1.60247 3 ;
+; LINE(520) CT CT OS CT 9 180.0 0.41840 2 ;
+; LINE(521) C N CT C 9 0.0 1.12968 2 ; new for 99sb
+; LINE(522) C N CT C 9 0.0 1.75728 3 ; new for 99sb
+; LINE(523) N CT C N 9 180.0 1.88280 1 ; new for 99sb
+; LINE(524) N CT C N 9 180.0 6.61072 2 ; new for 99sb
+; LINE(525) N CT C N 9 180.0 2.30120 3 ; new for 99sb
+; LINE(526) CT CT N C 9 0.0 8.36800 1 ; new for 99sb
+; LINE(527) CT CT N C 9 0.0 8.36800 2 ; new for 99sb
+; LINE(528) CT CT N C 9 0.0 1.67360 3 ; new for 99sb
+; LINE(529) CT CT C N 9 0.0 0.83680 1 ; new for 99sb
+; LINE(530) CT CT C N 9 0.0 0.83680 2 ; new for 99sb
+; LINE(531) CT CT C N 9 0.0 1.67360 3 ; new for 99sb
+; LINE(532) H N C O 9 180.0 10.46000 2 ; JCC,7,(1986),230
+; LINE(533) H N C O 9 0.0 8.36800 1 ; J.C.cistrans-NMA DE
+; LINE(534) CT S S CT 9 0.0 14.64400 2 ; JCC,7,(1986),230
+; LINE(535) CT S S CT 9 0.0 2.51040 3 ; JCC,7,(1986),230
+; LINE(536) OS CT CT OS 9 0.0 0.60250 3 ; parm98, TC,PC,PAK
+; LINE(537) OS CT CT OS 9 0.0 4.91620 2 ; Piotr et al.
+; LINE(538) OS CT CT OH 9 0.0 0.60250 3 ; parm98, TC,PC,PAK
+; LINE(539) OS CT CT OH 9 0.0 4.91620 2 ; parm98, TC,PC,PAK
+; LINE(540) OH CT CT OH 9 0.0 0.60250 3 ; parm98, TC,PC,PAK
+; LINE(541) OH CT CT OH 9 0.0 4.91620 2 ; parm98, TC,PC,PAK
+; LINE(542) OH P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230
+; LINE(543) OH P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2
+; LINE(544) OS P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230
+; LINE(545) OS P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2
+; LINE(546) OS CT N* CK 9 0.0 10.46000 1 ; parm98, TC,PC,PAK
+; LINE(547) OS CT N* CM 9 0.0 10.46000 1 ; parm98, TC,PC,PAK
+; LINE(548) H1 CT C O 9 0.0 3.34720 1 ; Junmei et al, 1999
+; LINE(549) H1 CT C O 9 180.0 0.33472 3 ; Junmei et al, 1999
+; LINE(550) HC CT C O 9 0.0 3.34720 1 ; Junmei et al, 1999
+; LINE(551) HC CT C O 9 180.0 0.33472 3 ; Junmei et al, 1999
+; LINE(552) HC CT CT HC 9 0.0 0.62760 3 ; Junmei et al, 1999
+; LINE(553) HC CT CT CT 9 0.0 0.66944 3 ; Junmei et al, 1999
+; LINE(554) HC CT CM CM 9 180.0 1.58992 3 ; Junmei et al, 1999
+; LINE(555) HC CT CM CM 9 0.0 4.81160 1 ; Junmei et al, 1999
+; LINE(556) HO OH CT CT 9 0.0 0.66944 3 ; Junmei et al, 1999
+; LINE(557) HO OH CT CT 9 0.0 1.04600 1 ; Junmei et al, 1999
+; LINE(558) HO OH C O 9 180.0 9.62320 2 ; Junmei et al, 1999
+; LINE(559) HO OH C O 9 0.0 7.94960 1 ; Junmei et al, 1999
+; LINE(560) CM CM C O 9 180.0 9.10020 2 ; Junmei et al, 1999
+; LINE(561) CM CM C O 9 0.0 1.25520 3 ; Junmei et al, 1999
+; LINE(562) CT CM CM CT 9 180.0 27.82360 2 ; Junmei et al, 1999
+; LINE(563) CT CM CM CT 9 180.0 7.94960 1 ; Junmei et al, 1999
+; LINE(564) CT CT CT CT 9 0.0 0.75312 3 ; Junmei et al, 1999
+; LINE(565) CT CT CT CT 9 180.0 1.04600 2 ; Junmei et al, 1999
+; LINE(566) CT CT CT CT 9 180.0 0.83680 1 ; Junmei et al, 1999
+; LINE(567) CT CT OS C 9 0.0 1.60247 3 ; Junmei et al, 1999
+; LINE(568) CT CT OS C 9 180.0 3.34720 1 ; Junmei et al, 1999
+; LINE(569) CT OS CT OS 9 0.0 0.41840 3 ; Junmei et al, 1999
+; LINE(570) CT OS CT OS 9 180.0 3.55640 2 ; Junmei et al, 1999
+; LINE(571) CT OS CT OS 9 180.0 5.64840 1 ; Junmei et al, 1999
+; LINE(572) O C OS CT 9 180.0 11.29680 2 ; Junmei et al, 1999
+; LINE(573) O C OS CT 9 180.0 5.85760 1 ; Junmei et al, 1999
+; LINE(574) F CT CT F 9 180.0 5.02080 1 ; Junmei et al, 1999
+; LINE(575) Cl CT CT Cl 9 180.0 1.88280 1 ; Junmei et al, 1999
+; LINE(576) Br CT CT Br 9 0.0 0.00000 0 ; Junmei et al, 1999
+; LINE(577) H1 CT CT OS 9 0.0 1.04600 1 ; Junmei et al, 1999
+; LINE(578) H1 CT CT OH 9 0.0 1.04600 1 ; Junmei et al, 1999
+; LINE(579) H1 CT CT F 9 0.0 0.79496 1 ; Junmei et al, 1999
+; LINE(580) H1 CT CT Cl 9 0.0 1.04600 1 ; Junmei et al, 1999
+; LINE(581) H1 CT CT Br 9 0.0 2.30120 1 ; Junmei et al, 1999
+; LINE(582) HC CT CT OS 9 0.0 1.04600 1 ; Junmei et al, 1999
+; LINE(583) HC CT CT OH 9 0.0 1.04600 1 ; Junmei et al, 1999
+; LINE(584) HC CT CT F 9 0.0 0.79496 1 ; Junmei et al, 1999
+; LINE(585) HC CT CT Cl 9 0.0 1.04600 1 ; Junmei et al, 1999
+; LINE(586) HC CT CT Br 9 0.0 2.30120 1 ; Junmei et al, 1999
+; LINE(587) CT OS CT N* 9 0.0 1.60247 3 ; parm98.dat, TC,PC,PAK
+; LINE(588) CT OS CT N* 9 0.0 2.71960 2 ; Piotr et al.
+; LINE(589) X C C X 9 180.0 15.16700 2 ; Junmei et al, 1999
+; LINE(590) X C O X 9 180.0 11.71520 2 ; Junmei et al, 1999
+; LINE(591) X C OS X 9 180.0 11.29680 2 ; Junmei et al, 1999
+; LINE(592) X CA OH X 9 180.0 3.76560 2 ; Junmei et al, 99
+; LINE(593) X CM OS X 9 180.0 4.39320 2 ; Junmei et al, 1999
+; LINE(594) X C CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6
+; LINE(595) X C CB X 9 180.0 12.55200 2 ; intrpol.bsd.on C6H6
+; LINE(596) X C CM X 9 180.0 9.10020 2 ; intrpol.bsd.on C6H6
+; LINE(597) X C N* X 9 180.0 6.06680 2 ; JCC,7,(1986),230
+; LINE(598) X C NA X 9 180.0 5.64840 2 ; JCC,7,(1986),230
+; LINE(599) X C NC X 9 180.0 16.73600 2 ; JCC,7,(1986),230
+; LINE(600) X C OH X 9 180.0 9.62320 2 ; Junmei et al, 1999
+; LINE(601) X C CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(602) X CA CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6
+; LINE(603) X CA CB X 9 180.0 14.64400 2 ; intrpol.bsd.on C6H6
+; LINE(604) X CA CM X 9 180.0 10.66920 2 ; intrpol.bsd.on C6H6
+; LINE(605) X CA CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(606) X CA N2 X 9 180.0 10.04160 2 ; reinterpolated 93'
+; LINE(607) X CA NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230
+; LINE(608) X CA NC X 9 180.0 20.08320 2 ; JCC,7,(1986),230
+; LINE(609) X CB CB X 9 180.0 22.80280 2 ; intrpol.bsd.on C6H6
+; LINE(610) X CB N* X 9 180.0 6.90360 2 ; JCC,7,(1986),230
+; LINE(611) X CB NB X 9 180.0 10.66920 2 ; JCC,7,(1986),230
+; LINE(612) X CB NC X 9 180.0 17.36360 2 ; JCC,7,(1986),230
+; LINE(613) X CK N* X 9 180.0 7.11280 2 ; JCC,7,(1986),230
+; LINE(614) X CK NB X 9 180.0 41.84000 2 ; JCC,7,(1986),230
+; LINE(615) X CM CM X 9 180.0 27.82360 2 ; intrpol.bsd.on C6H6
+; LINE(616) X CM CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(617) X CM N* X 9 180.0 7.74040 2 ; JCC,7,(1986),230
+; LINE(618) X CQ NC X 9 180.0 28.45120 2 ; JCC,7,(1986),230
+; LINE(619) X CT CT X 9 0.0 0.65084 3 ; JCC,7,(1986),230
+; LINE(620) X CT N X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(621) X CT N* X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(622) X CT N2 X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(623) X CT OH X 9 0.0 0.69733 3 ; JCC,7,(1986),230
+; LINE(624) X CT OS X 9 0.0 1.60387 3 ; JCC,7,(1986),230
+; LINE(625) X OH P X 9 0.0 1.04600 3 ; JCC,7,(1986),230
+; LINE(626) X OS P X 9 0.0 1.04600 3 ; JCC,7,(1986),230
+; LINE(627) X C N X 9 180.0 10.46000 2 ; AA,NMA
+; LINE(628) X CT N3 X 9 0.0 0.65084 3 ; JCC,7,(1986),230
+; LINE(629) X CT S X 9 0.0 1.39467 3 ; JCC,7,(1986),230
+; LINE(630) X CT SH X 9 0.0 1.04600 3 ; JCC,7,(1986),230
+; LINE(631) X C* CB X 9 180.0 7.00820 2 ; intrpol.bsd.onC6H6aa
+; LINE(632) X C* CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(633) X C* CW X 9 180.0 27.30060 2 ; intrpol.bsd.on C6H6
+; LINE(634) X CA CN X 9 180.0 15.16700 2 ; reinterpolated 93'
+; LINE(635) X CB CN X 9 180.0 12.55200 2 ; reinterpolated 93'
+; LINE(636) X CC CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(637) X CC CV X 9 180.0 21.54760 2 ; intrpol.bsd.on C6H6
+; LINE(638) X CC CW X 9 180.0 22.48900 2 ; intrpol.bsd.on C6H6
+; LINE(639) X CC NA X 9 180.0 5.85760 2 ; JCC,7,(1986),230
+; LINE(640) X CC NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230
+; LINE(641) X CN NA X 9 180.0 6.38060 2 ; reinterpolated 93'
+; LINE(642) X CR NA X 9 180.0 9.72780 2 ; JCC,7,(1986),230
+; LINE(643) X CR NB X 9 180.0 20.92000 2 ; JCC,7,(1986),230
+; LINE(644) X CV NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230
+; LINE(645) X CW NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230
+
+; Modified amino acid torsions in Amber99SB-ILDN
+; These should not override the general torsion for the atom types,
+; so to avoid introducing extra new atom types we list them explicitly for
+; the residues in question:
+
+
+
+
+
+
+
+
+
+
+
+[ implicit_genborn_params ]
+
+; atype sar st pi gbr hct
+;Br 0.1 1 1 0.125 0.85 ; H
+C 0.172 1 1.554 0.1875 0.72 ; C
+CA 0.18 1 1.037 0.1875 0.72 ; C
+CB 0.172 0.012 1.554 0.1875 0.72 ; C
+CC 0.172 1 1.554 0.1875 0.72 ; C
+CN 0.172 0.012 1.554 0.1875 0.72 ; C
+CR 0.18 1 1.073 0.1875 0.72 ; C
+CT 0.18 1 1.276 0.190 0.72 ; C
+CV 0.18 1 1.073 0.1875 0.72 ; C
+CW 0.18 1 1.073 0.1875 0.72 ; C
+C* 0.172 0.012 1.554 0.1875 0.72 ; C
+H 0.1 1 1 0.115 0.85 ; H
+HC 0.1 1 1 0.125 0.85 ; H
+H1 0.1 1 1 0.125 0.85 ; H
+HA 0.1 1 1 0.125 0.85 ; H
+H4 0.1 1 1 0.115 0.85 ; H
+H5 0.1 1 1 0.125 0.85 ; H
+HO 0.1 1 1 0.105 0.85 ; H
+HS 0.1 1 1 0.125 0.85 ; H
+HP 0.1 1 1 0.125 0.85 ; H
+N 0.155 1 1.028 0.17063 0.79 ; N
+NA 0.155 1 1.028 0.17063 0.79 ; N
+NB 0.155 1 1.215 0.17063 0.79 ; N
+N2 0.16 1 1.215 0.17063 0.79 ; N
+N3 0.16 1 1.215 0.1625 0.79 ; N
+O 0.15 1 0.926 0.148 0.85 ; O
+OH 0.152 1 1.080 0.1535 0.85 ; O
+O2 0.17 1 0.922 0.148 0.85 ; O
+S 0.18 1 1.121 0.1775 0.96 ; S
+SH 0.18 1 1.121 0.1775 0.96 ; S
+
+; masscenters for vsites do not have gbsa parameters
+
+MNH3 0 0 0 0 0
+MCH3 0 0 0 0 0
+
+
+
+[ moleculetype ]
+; Name nrexcl
+Protein 3
+
+[ atoms ]
+; nr type resnr residue atom cgnr charge mass typeB chargeB massB
+; residue 1 ACE rtp ACE q 0.0
+1 HC_ 1 ACE HH31 1 0.0794081 1.008 ; qtot 0.1123
+2 CT_ 1 ACE CH3 2 -0.258943 12.01 ; qtot -0.2539
+3 HC_ 1 ACE HH32 3 0.0794081 1.008 ; qtot -0.1416
+4 HC_ 1 ACE HH33 4 0.0794081 1.008 ; qtot -0.0293
+5 C_ 1 ACE C 5 0.422284 12.01 ; qtot 0.5679
+6 O_ 1 ACE O 6 -0.401566 16 ; qtot 0
+; residue 2 ALA rtp ALA q 0.0
+7 N_ 2 ALA N 7 -0.293944 14.01 ; qtot -0.4157
+8 H_ 2 ALA H 8 0.192262 1.008 ; qtot -0.1438
+9 CT_ 2 ALA CA 9 0.0238295 12.01 ; qtot -0.1101
+10 H1_ 2 ALA HA 10 0.0581949 1.008 ; qtot -0.0278
+11 CT_ 2 ALA CB 11 -0.129047 12.01 ; qtot -0.2103
+12 HC_ 2 ALA HB1 12 0.0426385 1.008 ; qtot -0.15
+13 HC_ 2 ALA HB2 13 0.0426385 1.008 ; qtot -0.0897
+14 HC_ 2 ALA HB3 14 0.0426385 1.008 ; qtot -0.0294
+15 C_ 2 ALA C 15 0.422355 12.01 ; qtot 0.5679
+16 O_ 2 ALA O 16 -0.401566 16 ; qtot 0
+; residue 3 NME rtp NME q 0.0
+17 N_ 3 NME N 17 -0.293944 14.01 ; qtot -0.4157
+18 H_ 3 NME H 18 0.192262 1.008 ; qtot -0.1438
+19 CT_ 3 NME CH3 19 -0.105359 12.01 ; qtot -0.2928
+20 H1_ 3 NME HH31 20 0.0690136 1.008 ; qtot -0.1952
+21 H1_ 3 NME HH32 21 0.0690136 1.008 ; qtot -0.0976
+22 H1_ 3 NME HH33 22 0.0690136 1.008 ; qtot 0
+
+[ bonds ]
+; ai aj funct c0 c1 c2 c3
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 2 5 1
+ 5 6 1
+ 5 7 1
+ 7 8 1
+ 7 9 1
+ 9 10 1
+ 9 11 1
+ 9 15 1
+ 11 12 1
+ 11 13 1
+ 11 14 1
+ 15 16 1
+ 15 17 1
+ 17 18 1
+ 17 19 1
+ 19 20 1
+ 19 21 1
+ 19 22 1
+
+[ pairs ]
+; ai aj funct c0 c1 c2 c3
+ 1 6 1
+ 1 7 1
+ 2 8 1
+ 2 9 1
+ 3 6 1
+ 3 7 1
+ 4 6 1
+ 4 7 1
+ 5 10 1
+ 5 11 1
+ 5 15 1
+ 6 8 1
+ 6 9 1
+ 7 12 1
+ 7 13 1
+ 7 14 1
+ 7 16 1
+ 7 17 1
+ 8 10 1
+ 8 11 1
+ 8 15 1
+ 9 18 1
+ 9 19 1
+ 10 12 1
+ 10 13 1
+ 10 14 1
+ 10 16 1
+ 10 17 1
+ 11 16 1
+ 11 17 1
+ 12 15 1
+ 13 15 1
+ 14 15 1
+ 15 20 1
+ 15 21 1
+ 15 22 1
+ 16 18 1
+ 16 19 1
+ 18 20 1
+ 18 21 1
+ 18 22 1
+
+[ angles ]
+; ai aj ak funct c0 c1 c2 c3
+ 1 2 3 1
+ 1 2 4 1
+ 1 2 5 1
+ 3 2 4 1
+ 3 2 5 1
+ 4 2 5 1
+ 2 5 6 1
+ 2 5 7 1
+ 6 5 7 1
+ 5 7 8 1
+ 5 7 9 1
+ 8 7 9 1
+ 7 9 10 1
+ 7 9 11 1
+ 7 9 15 1
+ 10 9 11 1
+ 10 9 15 1
+ 11 9 15 1
+ 9 11 12 1
+ 9 11 13 1
+ 9 11 14 1
+ 12 11 13 1
+ 12 11 14 1
+ 13 11 14 1
+ 9 15 16 1
+ 9 15 17 1
+ 16 15 17 1
+ 15 17 18 1
+ 15 17 19 1
+ 18 17 19 1
+ 17 19 20 1
+ 17 19 21 1
+ 17 19 22 1
+ 20 19 21 1
+ 20 19 22 1
+ 21 19 22 1
+
+[ dihedrals ]
+; ai aj ak al funct c0 c1 c2 c3 c4 c5
+; parameters for types HC CT C O at LINE(550)
+1 2 5 6 9 0.0 1.6736 1
+1 2 5 6 9 180.0 0.16736 3
+; parameters for types HC CT C N at LINE(601)
+1 2 5 7 9 0.0 0 0
+; parameters for types HC CT C O at LINE(550)
+3 2 5 6 9 0.0 1.6736 1
+3 2 5 6 9 180.0 0.16736 3
+; parameters for types HC CT C N at LINE(601)
+3 2 5 7 9 0.0 0 0
+; parameters for types HC CT C O at LINE(550)
+4 2 5 6 9 0.0 1.6736 1
+4 2 5 6 9 180.0 0.16736 3
+; parameters for types HC CT C N at LINE(601)
+4 2 5 7 9 0.0 0 0
+; parameters for types CT C N H at LINE(627)
+2 5 7 8 9 180.0 5.23 2
+; parameters for types CT C N CT at LINE(627)
+2 5 7 9 9 180.0 5.23 2
+; parameters for types O C N H at LINE(532)
+6 5 7 8 9 180.0 5.23 2
+6 5 7 8 9 0.0 4.184 1
+; parameters for types O C N CT at LINE(627)
+6 5 7 9 9 180.0 5.23 2
+; parameters for types C N CT H1 at LINE(620)
+5 7 9 10 9 0.0 0 0
+; parameters for types C N CT CT at LINE(526)
+5 7 9 11 9 0.0 4.184 1
+5 7 9 11 9 0.0 4.184 2
+5 7 9 11 9 0.0 0.8368 3
+; parameters for types C N CT C at LINE(521)
+5 7 9 15 9 0.0 0.56484 2
+5 7 9 15 9 0.0 0.87864 3
+; parameters for types H N CT H1 at LINE(620)
+8 7 9 10 9 0.0 0 0
+; parameters for types H N CT CT at LINE(620)
+8 7 9 11 9 0.0 0 0
+; parameters for types H N CT C at LINE(620)
+8 7 9 15 9 0.0 0 0
+; parameters for types N CT CT HC at LINE(619)
+7 9 11 12 9 0.0 0.32542 3
+; parameters for types N CT CT HC at LINE(619)
+7 9 11 13 9 0.0 0.32542 3
+; parameters for types N CT CT HC at LINE(619)
+7 9 11 14 9 0.0 0.32542 3
+; parameters for types H1 CT CT HC at LINE(619)
+10 9 11 12 9 0.0 0.32542 3
+; parameters for types H1 CT CT HC at LINE(619)
+10 9 11 13 9 0.0 0.32542 3
+; parameters for types H1 CT CT HC at LINE(619)
+10 9 11 14 9 0.0 0.32542 3
+; parameters for types C CT CT HC at LINE(619)
+15 9 11 12 9 0.0 0.32542 3
+; parameters for types C CT CT HC at LINE(619)
+15 9 11 13 9 0.0 0.32542 3
+; parameters for types C CT CT HC at LINE(619)
+15 9 11 14 9 0.0 0.32542 3
+; parameters for types N CT C O at LINE(601)
+7 9 15 16 9 0.0 0 0
+; parameters for types N CT C N at LINE(523)
+7 9 15 17 9 180.0 0.9414 1
+7 9 15 17 9 180.0 3.30536 2
+7 9 15 17 9 180.0 1.1506 3
+; parameters for types H1 CT C O at LINE(548)
+10 9 15 16 9 0.0 1.6736 1
+10 9 15 16 9 180.0 0.16736 3
+; parameters for types H1 CT C N at LINE(601)
+10 9 15 17 9 0.0 0 0
+; parameters for types CT CT C O at LINE(601)
+11 9 15 16 9 0.0 0 0
+; parameters for types CT CT C N at LINE(529)
+11 9 15 17 9 0.0 0.4184 1
+11 9 15 17 9 0.0 0.4184 2
+11 9 15 17 9 0.0 0.8368 3
+; parameters for types CT C N H at LINE(627)
+9 15 17 18 9 180.0 5.23 2
+; parameters for types CT C N CT at LINE(627)
+9 15 17 19 9 180.0 5.23 2
+; parameters for types O C N H at LINE(532)
+16 15 17 18 9 180.0 5.23 2
+16 15 17 18 9 0.0 4.184 1
+; parameters for types O C N CT at LINE(627)
+16 15 17 19 9 180.0 5.23 2
+; parameters for types C N CT H1 at LINE(620)
+15 17 19 20 9 0.0 0 0
+; parameters for types C N CT H1 at LINE(620)
+15 17 19 21 9 0.0 0 0
+; parameters for types C N CT H1 at LINE(620)
+15 17 19 22 9 0.0 0 0
+; parameters for types H N CT H1 at LINE(620)
+18 17 19 20 9 0.0 0 0
+; parameters for types H N CT H1 at LINE(620)
+18 17 19 21 9 0.0 0 0
+; parameters for types H N CT H1 at LINE(620)
+18 17 19 22 9 0.0 0 0
+
+[ dihedrals ]
+; ai aj ak al funct c0 c1 c2 c3
+; parameters for types CT N C O at LINE(501)
+2 7 5 6 4 180.00 21.966 2
+; parameters for types C CT N H at LINE(472)
+5 9 7 8 4 180.00 2.3012 2
+; parameters for types CT N C O at LINE(501)
+9 17 15 16 4 180.00 21.966 2
+; parameters for types C CT N H at LINE(472)
+15 19 17 18 4 180.00 2.3012 2
+
+; Include Position restraint file
+
+; Include water topology
+[ moleculetype ]
+; molname nrexcl
+SOL 2
+
+[ atoms ]
+; id at type res nr res name at name cg nr charge mass
+ 1 OW 1 SOL OW 1 -0.834 16.00000
+ 2 HW 1 SOL HW1 1 0.417 1.00800
+ 3 HW 1 SOL HW2 1 0.417 1.00800
+
+
+[ settles ]
+; OW funct doh dhh
+1 1 0.09572 0.15139
+
+[ exclusions ]
+1 2 3
+2 1 3
+3 1 2
+
+
+
+; Include topology for ions
+[ moleculetype ]
+; molname nrexcl
+IB+ 1 ; big positive ion
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 IB 1 IB+ IB 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+CA 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 C0 1 CA CA 1 2.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+CL 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 Cl 1 CL CL 1 -1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+NA 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 Na 1 NA NA 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+MG 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 MG 1 MG MG 1 2.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+K 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 K 1 K K 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+RB 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 Rb 1 RB RB 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+CS 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 Cs 1 CS CS 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+LI 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 Li 1 LI LI 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+ZN 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 Zn 1 ZN ZN 1 2.00000
+
+[ system ]
+; Name
+Dialanine in water
+
+[ molecules ]
+; Compound #mols
+Protein 1
+SOL 689
diff --git a/regtest/basic/rt-hrex-0/processed.top b/regtest/basic/rt-hrex-0/processed.top
new file mode 100644
index 0000000000000000000000000000000000000000..88a87338e947e5c45d8b2eba574cbcb4cd48bfe4
--- /dev/null
+++ b/regtest/basic/rt-hrex-0/processed.top
@@ -0,0 +1,1015 @@
+;
+; File 'topol.top' was generated
+; By user: bussi (3321)
+; On host: tredici.sbp.sissa.it
+; At date: Thu Mar 7 12:58:40 2013
+;
+; This is a standalone topology file
+;
+; It was generated using program:
+; pdb2gmx_d - VERSION 4.6.1
+;
+; Command line was:
+; ../install/bin/pdb2gmx_d -f start.gro
+;
+; Force field was read from the standard Gromacs share directory.
+;
+
+; Include forcefield parameters
+********************************************************************
+* The original ffamber ports were written by Eric J. Sorin, *
+* CSU Long Beach, Dept. of Chem & Biochem, and have now been *
+* integrated with the standard gromacs distribution. *
+* (Please don't blame Eric for errors we might have introduced.) *
+* For the implementation/validation, please read/cite: *
+* Sorin & Pande (2005). Biophys. J. 88(4), 2472-2493. *
+* For related material and updates, please consult *
+* http://chemistry.csulb.edu/ffamber/ *
+********************************************************************
+
+
+[ defaults ]
+; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
+1 2 yes 0.5 0.8333
+
+[ atomtypes ]
+; name at.num mass charge ptype sigma epsilon
+Br 35 79.90 0.0000 A 0.00000e+00 0.00000e+00
+C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CC 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CK 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CM 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CN 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CQ 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CR 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CT 6 12.01 0.0000 A 3.39967e-01 4.57730e-01
+CV 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CW 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+C* 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+C0 20 40.08 0.0000 A 3.05240e-01 1.92376e+00
+F 9 19.00 0.0000 A 3.11815e-01 2.55224e-01
+H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
+HC 1 1.008 0.0000 A 2.64953e-01 6.56888e-02
+H1 1 1.008 0.0000 A 2.47135e-01 6.56888e-02
+H2 1 1.008 0.0000 A 2.29317e-01 6.56888e-02
+H3 1 1.008 0.0000 A 2.11499e-01 6.56888e-02
+HA 1 1.008 0.0000 A 2.59964e-01 6.27600e-02
+H4 1 1.008 0.0000 A 2.51055e-01 6.27600e-02
+H5 1 1.008 0.0000 A 2.42146e-01 6.27600e-02
+HO 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+HS 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
+HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+HP 1 1.008 0.0000 A 1.95998e-01 6.56888e-02
+I 53 126.9 0.0000 A 4.18722e-01 1.67360e+00
+Cl 17 35.45 0.0000 A 4.40104e-01 4.18400e-01
+Na 11 22.99 0.0000 A 3.32840e-01 1.15897e-02
+IB 0 131.0 0.0000 A 8.90899e-01 4.18400e-01
+MG 12 24.305 0.0000 A 1.41225e-01 3.74342e+00
+N 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+NA 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+NB 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+NC 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+N2 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+N3 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
+OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01
+OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01
+OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01
+O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
+P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01
+S 16 32.06 0.0000 A 3.56359e-01 1.04600e+00
+SH 16 32.06 0.0000 A 3.56359e-01 1.04600e+00
+CU 29 63.55 0.0000 A 3.39967e-01 3.59824e-01
+FE 26 55.00 0.0000 A 0.00000e+00 0.00000e+00
+K 19 39.10 0.0000 A 4.73602e-01 1.37235e-03
+Rb 37 85.47 0.0000 A 5.26699e-01 7.11280e-04
+Cs 55 132.91 0.0000 A 6.04920e-01 3.37230e-04
+; spc water - use only with spc.itp & settles
+OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01
+HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00
+Li 3 6.94 0.0000 A 2.02590e-01 7.65672e-02
+Zn 30 65.4 0.0000 A 1.95998e-01 5.23000e-02
+;tip4p-EW
+HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01
+; tip4p
+HW_tip4p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+OW_tip4p 8 16.00 0.0000 A 3.15365e-01 6.48520e-01
+;tip5p
+HW_tip5p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+OW_tip5p 8 16.00 0.0000 A 3.12000e-01 6.69440e-01
+; dummy defs
+; MW=Dummy mass for tip4p/EW/5p water extra point charge
+MW 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00
+; Dummy masses for rigid CH3 and NH3 groups
+MCH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00
+MNH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00
+[ bondtypes ]
+; i j func b0 kb
+ C C 1 0.1525 259408.0 ; new99
+ C OS 1 0.1323 376560.0 ; new99
+ C H4 1 0.1080 307105.6 ; new99
+ C H5 1 0.1080 307105.6 ; new99
+ CA OH 1 0.1364 376560.0 ; new99
+ CM OS 1 0.1240 401664.0 ; new99
+ Cl CT 1 0.1766 194137.6 ; new99
+ Br CT 1 0.1944 133051.2 ; new99
+ I CT 1 0.2166 123846.4 ; new99
+ F CA 1 0.1359 323004.8 ; new99
+ Cl CA 1 0.1727 161502.4 ; new99
+ I CA 1 0.2075 143092.8 ; new99
+ Br CA 1 0.1890 143929.6 ; new99
+ OW HW 1 0.09572 462750.4 ; P water
+ HW HW 1 0.15136 462750.4 ; P water
+ C CA 1 0.14090 392459.2 ; 7,(1986),230; TYR
+ C CB 1 0.14190 374049.6 ; 7,(1986),230; GUA
+ C CM 1 0.14440 343088.0 ; 7,(1986),230; THY,URA
+ C CT 1 0.15220 265265.6 ; 7,(1986),230; AA
+ C N* 1 0.13830 354803.2 ; 7,(1986),230; CYT,URA
+ C NA 1 0.13880 349782.4 ; 7,(1986),230; GUA.URA
+ C NC 1 0.13580 382417.6 ; 7,(1986),230; CYT
+ C O 1 0.12290 476976.0 ; 7,(1986),230; AA,CYT,GUA,THY,URA
+ C O2 1 0.12500 548940.8 ; 7,(1986),230; GLU,ASP
+ C OH 1 0.13640 376560.0 ; 7,(1986),230; TYR
+ CA CA 1 0.14000 392459.2 ; 7,(1986),230; BENZENE,PHE,TRP,TYR
+ CA CB 1 0.14040 392459.2 ; 7,(1986),230; ADE,TRP
+ CA CM 1 0.14330 357313.6 ; 7,(1986),230; CYT
+ CA CT 1 0.15100 265265.6 ; 7,(1986),230; PHE,TYR
+ CA HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; PHE,TRP,TYR
+ CA H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; no assigned
+ CA N2 1 0.13400 402500.8 ; 7,(1986),230; ARG,CYT,GUA
+ CA NA 1 0.13810 357313.6 ; 7,(1986),230; GUA
+ CA NC 1 0.13390 404174.4 ; 7,(1986),230; ADE,CYT,GUA
+ CB CB 1 0.13700 435136.0 ; 7,(1986),230; ADE,GUA
+ CB N* 1 0.13740 364844.8 ; 7,(1986),230; ADE,GUA
+ CB NB 1 0.13910 346435.2 ; 7,(1986),230; ADE,GUA
+ CB NC 1 0.13540 385764.8 ; 7,(1986),230; ADE,GUA
+ CK H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE,GUA
+ CK N* 1 0.13710 368192.0 ; 7,(1986),230; ADE,GUA
+ CK NB 1 0.13040 442667.2 ; 7,(1986),230; ADE,GUA
+ CM CM 1 0.13500 459403.2 ; 7,(1986),230; CYT,THY,URA
+ CM CT 1 0.15100 265265.6 ; 7,(1986),230; THY
+ CM HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA
+ CM H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA
+ CM H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; not assigned
+ CM N* 1 0.13650 374886.4 ; 7,(1986),230; CYT,THY,URA
+ CQ H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE
+ CQ NC 1 0.13240 420073.6 ; 7,(1986),230; ADE
+ CT CT 1 0.15260 259408.0 ; 7,(1986),230; AA, SUGARS
+ CT HC 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, SUGARS
+ CT H1 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, RIBOSE
+ CT H2 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; SUGARS
+ CT H3 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; not assigned
+ CT HP 1 0.10900 284512.0 ; nged from 331; AA-lysine, methyl ammonium cation
+ CT N* 1 0.14750 282001.6 ; 7,(1986),230; ADE,CYT,GUA,THY,URA
+ CT N2 1 0.14630 282001.6 ; 7,(1986),230; ARG
+ CT OH 1 0.14100 267776.0 ; 7,(1986),230; SUGARS
+ CT OS 1 0.14100 267776.0 ; 7,(1986),230; NUCLEIC ACIDS
+ H N2 1 0.10100 363171.2 ; 7,(1986),230; ADE,CYT,GUA,ARG
+ H N* 1 0.10100 363171.2 ; plain unmethylated bases ADE,CYT,GUA,ARG
+ H NA 1 0.10100 363171.2 ; 7,(1986),230; GUA,URA,HIS
+ HO OH 1 0.09600 462750.4 ; 7,(1986),230; SUGARS,SER,TYR
+ HO OS 1 0.09600 462750.4 ; 7,(1986),230; NUCLEOTIDE ENDS
+ O2 P 1 0.14800 439320.0 ; 7,(1986),230; NA PHOSPHATES
+ OH P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES
+ OS P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES
+ C* HC 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes, not needed AA
+ C N 1 0.13350 410032.0 ; 7,(1986),230; AA
+ C* CB 1 0.14590 324678.4 ; 7,(1986),230; TRP
+ C* CT 1 0.14950 265265.6 ; 7,(1986),230; TRP
+ C* CW 1 0.13520 456892.8 ; 7,(1986),230; TRP
+ CA CN 1 0.14000 392459.2 ; 7,(1986),230; TRP
+ CB CN 1 0.14190 374049.6 ; 7,(1986),230; TRP
+ CC CT 1 0.15040 265265.6 ; 7,(1986),230; HIS
+ CC CV 1 0.13750 428441.6 ; 7,(1986),230; HIS(delta)
+ CC CW 1 0.13710 433462.4 ; 7,(1986),230; HIS(epsilon)
+ CC NA 1 0.13850 353129.6 ; 7,(1986),230; HIS
+ CC NB 1 0.13940 343088.0 ; 7,(1986),230; HIS
+ CN NA 1 0.13800 358150.4 ; 7,(1986),230; TRP
+ CR H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS
+ CR NA 1 0.13430 399153.6 ; 7,(1986),230; HIS
+ CR NB 1 0.13350 408358.4 ; 7,(1986),230; HIS
+ CT N 1 0.14490 282001.6 ; 7,(1986),230; AA
+ CT N3 1 0.14710 307105.6 ; 7,(1986),230; LYS
+ CT S 1 0.18100 189953.6 ; ged from 222.0 based on dimethylS nmodes
+ CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes
+ CV H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; HIS
+ CV NB 1 0.13940 343088.0 ; 7,(1986),230; HIS
+ CW H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS(epsilon,+)
+ CW NA 1 0.13810 357313.6 ; 7,(1986),230; HIS,TRP
+ H N 1 0.10100 363171.2 ; 7,(1986),230; AA
+ H N3 1 0.10100 363171.2 ; 7,(1986),230; LYS
+ HS SH 1 0.13360 229283.2 ; 7,(1986),230; CYS
+ S S 1 0.20380 138908.8 ; 7,(1986),230; CYX (SCHERAGA)
+ CT F 1 0.13800 307105.6 ; 13,(1992),963;CF4; R0=1.332 FOR CHF3
+
+
+
+[ constrainttypes ]
+; this section is implemented manually from bond & angle values
+
+; constraints for rigid CH3 groups
+ MCH3 CT 2 0.166426
+ MCH3 S 2 0.193875
+ MCH3 MCH3 2 0.092163
+; constraints for rigid NH3 groups
+ MNH3 CT 2 0.158254
+ MNH3 MNH3 2 0.080229
+
+; angle-derived constraints for OH and SH groups in proteins
+; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
+ C HO 2 0.195074
+ CA HO 2 0.195074
+ CT HO 2 0.194132
+ CT HS 2 0.235935
+
+
+
+[ angletypes ]
+; i j k func th0 cth
+HW OW HW 1 104.520 836.800 ; TIP3P water
+HW HW OW 1 127.740 0.000 ; (found in crystallographic water with 3 bonds)
+C C O 1 120.000 669.440 ; new99
+C C OH 1 120.000 669.440 ; new99
+CT C CT 1 117.000 527.184 ; new99
+CT C OS 1 115.000 669.440 ; new99
+O C OS 1 125.000 669.440 ; new99
+H4 C C 1 120.000 418.400 ; new99
+H4 C CM 1 115.000 418.400 ; new99
+H4 C CT 1 115.000 418.400 ; new99
+H4 C O 1 120.000 418.400 ; new99
+H4 C OH 1 120.000 418.400 ; new99
+H5 C N 1 120.000 418.400 ; new99
+H5 C O 1 119.000 418.400 ; new99
+H5 C OH 1 107.000 418.400 ; new99
+H5 C OS 1 107.000 418.400 ; new99
+CA CA OH 1 120.000 585.760 ; new99
+CA OH HO 1 113.000 418.400 ; new99
+F CA CA 1 121.000 585.760 ; new99
+Cl CA CA 1 118.800 585.760 ; new99
+Br CA CA 1 118.800 585.760 ; new99
+I CA CA 1 118.800 585.760 ; new99
+CM CM OS 1 125.000 669.440 ; new99
+H4 CM OS 1 113.000 418.400 ; new99
+HA CM HA 1 120.000 292.880 ; new99
+HA CM CT 1 120.000 418.400 ; new99
+H1 CT CM 1 109.500 418.400 ; new99
+HC CT CM 1 109.500 418.400 ; new99
+C CT OS 1 109.500 502.080 ; new99
+CM CT CT 1 111.000 527.184 ; new99
+CM CT OS 1 109.500 418.400 ; new99
+CT CT CA 1 114.000 527.184 ; new99
+OS CT OS 1 101.000 502.080 ; new99
+F CT CT 1 109.000 418.400 ; new99
+F CT H2 1 109.500 418.400 ; new99
+Cl CT CT 1 108.500 418.400 ; new99
+Cl CT H1 1 108.500 418.400 ; new99
+Br CT CT 1 108.000 418.400 ; new99
+Br CT H1 1 106.500 418.400 ; new99
+I CT CT 1 106.000 418.400 ; new99
+CB C NA 1 111.300 585.760 ; NA
+CB C O 1 128.800 669.440 ;
+CM C NA 1 114.100 585.760 ;
+CM C O 1 125.300 669.440 ;
+CT C O 1 120.400 669.440 ;
+CT C O2 1 117.000 585.760 ;
+CT C OH 1 110.000 669.440 ; new99
+N* C NA 1 115.400 585.760 ;
+N* C NC 1 118.600 585.760 ;
+N* C O 1 120.900 669.440 ;
+NA C O 1 120.600 669.440 ;
+NC C O 1 122.500 669.440 ;
+CT C N 1 116.600 585.760 ; AA general
+N C O 1 122.900 669.440 ; AA general
+O C O 1 126.000 669.440 ; AA COO- terminal residues
+O2 C O2 1 126.000 669.440 ; AA GLU (SCH JPC 79,2379)
+O C OH 1 120.000 669.440 ;
+CA C CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA tyr
+CA C OH 1 120.000 585.760 ; AA tyr
+C CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
+CA CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
+CA CA CB 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
+CA CA CT 1 120.000 585.760 ;
+CA CA HA 1 120.000 418.400 ; new99
+CA CA H4 1 120.000 418.400 ; new99
+CB CA HA 1 120.000 418.400 ; new99
+CB CA H4 1 120.000 418.400 ; new99
+CB CA N2 1 123.500 585.760 ;
+CB CA NC 1 117.300 585.760 ;
+CM CA N2 1 120.100 585.760 ;
+CM CA NC 1 121.500 585.760 ;
+N2 CA NA 1 116.000 585.760 ;
+N2 CA NC 1 119.300 585.760 ;
+NA CA NC 1 123.300 585.760 ;
+C CA HA 1 120.000 418.400 ; new99 tyr
+N2 CA N2 1 120.000 585.760 ; AA arg
+CN CA HA 1 120.000 418.400 ; new99 trp
+CA CA CN 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+C CB CB 1 119.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA gua
+C CB NB 1 130.000 585.760 ;
+CA CB CB 1 117.300 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA ade
+CA CB NB 1 132.400 585.760 ;
+CB CB N* 1 106.200 585.760 ;
+CB CB NB 1 110.400 585.760 ;
+CB CB NC 1 127.700 585.760 ;
+N* CB NC 1 126.200 585.760 ;
+C* CB CA 1 134.900 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+C* CB CN 1 108.800 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+CA CB CN 1 116.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+H5 CK N* 1 123.050 418.400 ; new99
+H5 CK NB 1 123.050 418.400 ; new99
+N* CK NB 1 113.900 585.760 ;
+C CM CM 1 120.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA thy
+C CM CT 1 119.700 585.760 ;
+C CM HA 1 119.700 418.400 ; new99
+C CM H4 1 119.700 418.400 ; new99
+CA CM CM 1 117.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA cyt
+CA CM HA 1 123.300 418.400 ; new99
+CA CM H4 1 123.300 418.400 ; new99
+CM CM CT 1 119.700 585.760 ;
+CM CM HA 1 119.700 418.400 ; new99
+CM CM H4 1 119.700 418.400 ; new99
+CM CM N* 1 121.200 585.760 ;
+H4 CM N* 1 119.100 418.400 ; new99
+H5 CQ NC 1 115.450 418.400 ; new99
+NC CQ NC 1 129.100 585.760 ;
+CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT CT 1 109.500 334.720 ;
+CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT N* 1 109.500 418.400 ;
+CT CT OH 1 109.500 418.400 ;
+CT CT OS 1 109.500 418.400 ;
+HC CT HC 1 109.500 292.880 ;
+H1 CT H1 1 109.500 292.880 ;
+HP CT HP 1 109.500 292.880 ; AA lys, ch3nh4+
+H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
+H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
+H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes
+H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
+H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
+N* CT OS 1 109.500 418.400 ;
+H1 CT N 1 109.500 418.400 ; AA general changed based on NMA nmodes
+C CT H1 1 109.500 418.400 ; AA general changed based on NMA nmodes
+C CT HP 1 109.500 418.400 ; AA zwitterion changed based on NMA nmodes
+H1 CT S 1 109.500 418.400 ; AA cys changed based on NMA nmodes
+H1 CT SH 1 109.500 418.400 ; AA cyx changed based on NMA nmodes
+CT CT S 1 114.700 418.400 ; AA cyx (SCHERAGA JPC 79,1428)
+CT CT SH 1 108.600 418.400 ; AA cys
+H2 CT H2 1 109.500 292.880 ; AA lys
+H1 CT N2 1 109.500 418.400 ; AA arg changed based on NMA nmodes
+HP CT N3 1 109.500 418.400 ; AA lys, ch3nh3+, changed based on NMA nmodes
+CA CT CT 1 114.000 527.184 ; AA phe tyr (SCH JPC 79,2379)
+C CT HC 1 109.500 418.400 ; AA gln changed based on NMA nmodes
+C CT N 1 110.100 527.184 ; AA general
+CT CT N2 1 111.200 669.440 ; AA arg (JCP 76, 1439)
+CT CT N 1 109.700 669.440 ; AA ala, general (JACS 94, 2657)
+C CT CT 1 111.100 527.184 ; AA general
+CA CT HC 1 109.500 418.400 ; AA tyr changed based on NMA nmodes
+CT CT N3 1 111.200 669.440 ; AA lys (JCP 76, 1439)
+CC CT CT 1 113.100 527.184 ; AA his
+CC CT HC 1 109.500 418.400 ; AA his changed based on NMA nmodes
+C CT N3 1 111.200 669.440 ; AA amino terminal residues
+C* CT CT 1 115.600 527.184 ; AA trp
+C* CT HC 1 109.500 418.400 ; AA trp changed based on NMA nmodes
+CT CC NA 1 120.000 585.760 ; AA his
+CT CC CV 1 120.000 585.760 ; AA his
+CT CC NB 1 120.000 585.760 ; AA his
+CV CC NA 1 120.000 585.760 ; AA his
+CW CC NA 1 120.000 585.760 ; AA his
+CW CC NB 1 120.000 585.760 ; AA his
+CT CC CW 1 120.000 585.760 ; AA his
+H5 CR NA 1 120.000 418.400 ; new99 his
+H5 CR NB 1 120.000 418.400 ; new99 his
+NA CR NA 1 120.000 585.760 ; AA his
+NA CR NB 1 120.000 585.760 ; AA his
+CC CV H4 1 120.000 418.400 ; new99 his
+CC CV NB 1 120.000 585.760 ; AA his
+H4 CV NB 1 120.000 418.400 ; new99 his
+CC CW H4 1 120.000 418.400 ; new99 his
+CC CW NA 1 120.000 585.760 ; AA his
+H4 CW NA 1 120.000 418.400 ; new99 his
+C* CW H4 1 120.000 418.400 ; new99 trp
+C* CW NA 1 108.700 585.760 ; AA trp
+CT C* CW 1 125.000 585.760 ; AA trp
+CB C* CT 1 128.600 585.760 ; AA trp
+CB C* CW 1 106.400 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+CA CN NA 1 132.800 585.760 ; AA trp
+CB CN NA 1 104.400 585.760 ; AA trp
+CA CN CB 1 122.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+C N CT 1 121.900 418.400 ; AA general
+C N H 1 120.000 418.400 ; new99 general, gln, asn,changed based on NMA nmodes
+CT N H 1 118.040 418.400 ; new99 general, changed based on NMA nmodes
+CT N CT 1 118.000 418.400 ; AA pro (DETAR JACS 99,1232)
+H N H 1 120.000 292.880 ; ade,cyt,gua,gln,asn **
+C N* CM 1 121.600 585.760 ;
+C N* CT 1 117.600 585.760 ;
+C N* H 1 119.200 418.400 ; new99
+CB N* CK 1 105.400 585.760 ;
+CB N* CT 1 125.800 585.760 ;
+CB N* H 1 125.800 418.400 ; new99
+CK N* CT 1 128.800 585.760 ;
+CK N* H 1 128.800 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes
+CM N* CT 1 121.200 585.760 ;
+CM N* H 1 121.200 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes
+CA N2 H 1 120.000 418.400 ; new99
+H N2 H 1 120.000 292.880 ;
+CT N2 H 1 118.400 418.400 ; new99 arg
+CA N2 CT 1 123.200 418.400 ; AA arg
+CT N3 H 1 109.500 418.400 ; AA lys, changed based on NMA nmodes
+CT N3 CT 1 109.500 418.400 ; AA pro/nt
+H N3 H 1 109.500 292.880 ; AA lys, AA(end)
+C NA C 1 126.400 585.760 ;
+C NA CA 1 125.200 585.760 ;
+C NA H 1 116.800 418.400 ; new99
+CA NA H 1 118.000 418.400 ; new99
+CC NA CR 1 120.000 585.760 ; AA his
+CC NA H 1 120.000 418.400 ; new99 his
+CR NA CW 1 120.000 585.760 ; AA his
+CR NA H 1 120.000 418.400 ; new99 his
+CW NA H 1 120.000 418.400 ; new99 his
+CN NA CW 1 111.600 585.760 ; AA trp
+CN NA H 1 123.100 418.400 ; new99 trp
+CB NB CK 1 103.800 585.760 ;
+CC NB CR 1 117.000 585.760 ; AA his
+CR NB CV 1 117.000 585.760 ; AA his
+C NC CA 1 120.500 585.760 ;
+CA NC CB 1 112.200 585.760 ;
+CA NC CQ 1 118.600 585.760 ;
+CB NC CQ 1 111.000 585.760 ;
+C OH HO 1 113.000 418.400 ; new99
+CT OH HO 1 108.500 460.240 ;
+HO OH P 1 108.500 376.560 ;
+CT OS CT 1 109.500 502.080 ;
+CT OS P 1 120.500 836.800 ;
+P OS P 1 120.500 836.800 ;
+O2 P OH 1 108.230 376.560 ;
+O2 P O2 1 119.900 1171.520 ;
+O2 P OS 1 108.230 836.800 ;
+OH P OS 1 102.600 376.560 ;
+OS P OS 1 102.600 376.560 ;
+CT S CT 1 98.900 518.816 ; AA met
+CT S S 1 103.700 569.024 ; AA cyx (SCHERAGA JPC 79,1428)
+CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes
+HS SH HS 1 92.070 292.880 ; AA cys
+F CT F 1 109.100 644.336 ; JCC,13,(1992),963;
+F CT H1 1 109.500 418.400 ; new99
+N C N 1 120.000 585.760 ; Added for Urea (same as N2-CA-N2) - EJS
+
+[ dihedraltypes ]
+;i j k l func phase kd pn
+CA CA CA OH 4 180.00 4.60240 2 ; new99
+H5 O C OH 4 180.00 4.60240 2 ; new99
+H5 O C OS 4 180.00 4.60240 2 ; new99
+CM CT CM HA 4 180.00 4.60240 2 ; new99
+CA CA CA Br 4 180.00 4.60240 2 ; new99
+CM H4 C O 4 180.00 4.60240 2 ; new99
+C CT N H 4 180.00 4.60240 2 ; new99
+C CT N O 4 180.00 4.60240 2 ; new99
+CB CK N* CT 4 180.00 4.18400 2 ;
+CK CB N* CT 4 180.00 4.18400 2 ;
+C CM N* CT 4 180.00 4.18400 2 ; dac guess, 9/94
+CT N* C CM 4 180.00 4.18400 2 ;
+CM C CM CT 4 180.00 4.60240 2 ;
+CT O C OH 4 180.00 43.93200 2 ;
+NA CV CC CT 4 180.00 4.60240 2 ;
+NB CW CC CT 4 180.00 4.60240 2 ;
+NA CW CC CT 4 180.00 4.60240 2 ;
+CW CB C* CT 4 180.00 4.60240 2 ;
+CA CA CA CT 4 180.00 4.60240 2 ;
+C CM CM CT 4 180.00 4.60240 2 ; dac guess, 9/94
+NC CM CA N2 4 180.00 4.60240 2 ; dac guess, 9/94
+CB NC CA N2 4 180.00 4.60240 2 ; dac, 10/94
+NA NC CA N2 4 180.00 4.60240 2 ; dac, 10/94
+CA CA C OH 4 180.00 4.60240 2 ;
+CT CV CC NA 4 180.00 4.60240 2 ;
+CT CW CC NB 4 180.00 4.60240 2 ;
+CT CW CC NA 4 180.00 4.60240 2 ;
+CB CT C* CW 4 180.00 4.60240 2 ;
+CM N2 CA NC 4 180.00 4.60240 2 ;
+CB N2 CA NC 4 180.00 4.60240 2 ;
+N2 NA CA NC 4 180.00 4.60240 2 ;
+N N C O 4 180.00 43.93200 2 ; urea
+X O2 C O2 4 180.00 43.93200 2 ; JCC,7,(1986),230
+X N2 CA N2 4 180.00 43.93200 2 ; JCC,7,(1986),230
+X CT N CT 4 180.00 4.18400 2 ; JCC,7,(1986),230
+X X C O 4 180.00 43.93200 2 ; JCC,7,(1986),230
+X X N H 4 180.00 4.18400 2 ; JCC,7,(1986),230
+X X N2 H 4 180.00 4.18400 2 ; JCC,7,(1986),230
+X X NA H 4 180.00 4.18400 2 ; JCC,7,(1986),230
+X X CA HA 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
+X X CW H4 4 180.00 4.60240 2 ;
+X X CR H5 4 180.00 4.60240 2 ;
+X X CV H4 4 180.00 4.60240 2 ;
+X X CQ H5 4 180.00 4.60240 2 ;
+X X CK H5 4 180.00 4.60240 2 ;
+X X CM H4 4 180.00 4.60240 2 ;
+X X CM HA 4 180.00 4.60240 2 ;
+X X CA H4 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
+X X CA H5 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
+
+
+[ dihedraltypes ]
+;i j k l func
+ CT CT OS CT 9 0.0 1.60247 3 ;
+ CT CT OS CT 9 180.0 0.41840 2 ;
+ C N CT C 9 0.0 1.12968 2 ; new for 99sb
+ C N CT C 9 0.0 1.75728 3 ; new for 99sb
+ N CT C N 9 180.0 1.88280 1 ; new for 99sb
+ N CT C N 9 180.0 6.61072 2 ; new for 99sb
+ N CT C N 9 180.0 2.30120 3 ; new for 99sb
+ CT CT N C 9 0.0 8.36800 1 ; new for 99sb
+ CT CT N C 9 0.0 8.36800 2 ; new for 99sb
+ CT CT N C 9 0.0 1.67360 3 ; new for 99sb
+ CT CT C N 9 0.0 0.83680 1 ; new for 99sb
+ CT CT C N 9 0.0 0.83680 2 ; new for 99sb
+ CT CT C N 9 0.0 1.67360 3 ; new for 99sb
+ H N C O 9 180.0 10.46000 2 ; JCC,7,(1986),230
+ H N C O 9 0.0 8.36800 1 ; J.C.cistrans-NMA DE
+ CT S S CT 9 0.0 14.64400 2 ; JCC,7,(1986),230
+ CT S S CT 9 0.0 2.51040 3 ; JCC,7,(1986),230
+ OS CT CT OS 9 0.0 0.60250 3 ; parm98, TC,PC,PAK
+ OS CT CT OS 9 0.0 4.91620 2 ; Piotr et al.
+ OS CT CT OH 9 0.0 0.60250 3 ; parm98, TC,PC,PAK
+ OS CT CT OH 9 0.0 4.91620 2 ; parm98, TC,PC,PAK
+ OH CT CT OH 9 0.0 0.60250 3 ; parm98, TC,PC,PAK
+ OH CT CT OH 9 0.0 4.91620 2 ; parm98, TC,PC,PAK
+ OH P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230
+ OH P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2
+ OS P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230
+ OS P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2
+ OS CT N* CK 9 0.0 10.46000 1 ; parm98, TC,PC,PAK
+ OS CT N* CM 9 0.0 10.46000 1 ; parm98, TC,PC,PAK
+ H1 CT C O 9 0.0 3.34720 1 ; Junmei et al, 1999
+ H1 CT C O 9 180.0 0.33472 3 ; Junmei et al, 1999
+ HC CT C O 9 0.0 3.34720 1 ; Junmei et al, 1999
+ HC CT C O 9 180.0 0.33472 3 ; Junmei et al, 1999
+ HC CT CT HC 9 0.0 0.62760 3 ; Junmei et al, 1999
+ HC CT CT CT 9 0.0 0.66944 3 ; Junmei et al, 1999
+ HC CT CM CM 9 180.0 1.58992 3 ; Junmei et al, 1999
+ HC CT CM CM 9 0.0 4.81160 1 ; Junmei et al, 1999
+ HO OH CT CT 9 0.0 0.66944 3 ; Junmei et al, 1999
+ HO OH CT CT 9 0.0 1.04600 1 ; Junmei et al, 1999
+ HO OH C O 9 180.0 9.62320 2 ; Junmei et al, 1999
+ HO OH C O 9 0.0 7.94960 1 ; Junmei et al, 1999
+ CM CM C O 9 180.0 9.10020 2 ; Junmei et al, 1999
+ CM CM C O 9 0.0 1.25520 3 ; Junmei et al, 1999
+ CT CM CM CT 9 180.0 27.82360 2 ; Junmei et al, 1999
+ CT CM CM CT 9 180.0 7.94960 1 ; Junmei et al, 1999
+ CT CT CT CT 9 0.0 0.75312 3 ; Junmei et al, 1999
+ CT CT CT CT 9 180.0 1.04600 2 ; Junmei et al, 1999
+ CT CT CT CT 9 180.0 0.83680 1 ; Junmei et al, 1999
+ CT CT OS C 9 0.0 1.60247 3 ; Junmei et al, 1999
+ CT CT OS C 9 180.0 3.34720 1 ; Junmei et al, 1999
+ CT OS CT OS 9 0.0 0.41840 3 ; Junmei et al, 1999
+ CT OS CT OS 9 180.0 3.55640 2 ; Junmei et al, 1999
+ CT OS CT OS 9 180.0 5.64840 1 ; Junmei et al, 1999
+ O C OS CT 9 180.0 11.29680 2 ; Junmei et al, 1999
+ O C OS CT 9 180.0 5.85760 1 ; Junmei et al, 1999
+ F CT CT F 9 180.0 5.02080 1 ; Junmei et al, 1999
+ Cl CT CT Cl 9 180.0 1.88280 1 ; Junmei et al, 1999
+ Br CT CT Br 9 0.0 0.00000 0 ; Junmei et al, 1999
+ H1 CT CT OS 9 0.0 1.04600 1 ; Junmei et al, 1999
+ H1 CT CT OH 9 0.0 1.04600 1 ; Junmei et al, 1999
+ H1 CT CT F 9 0.0 0.79496 1 ; Junmei et al, 1999
+ H1 CT CT Cl 9 0.0 1.04600 1 ; Junmei et al, 1999
+ H1 CT CT Br 9 0.0 2.30120 1 ; Junmei et al, 1999
+ HC CT CT OS 9 0.0 1.04600 1 ; Junmei et al, 1999
+ HC CT CT OH 9 0.0 1.04600 1 ; Junmei et al, 1999
+ HC CT CT F 9 0.0 0.79496 1 ; Junmei et al, 1999
+ HC CT CT Cl 9 0.0 1.04600 1 ; Junmei et al, 1999
+ HC CT CT Br 9 0.0 2.30120 1 ; Junmei et al, 1999
+ CT OS CT N* 9 0.0 1.60247 3 ; parm98.dat, TC,PC,PAK
+ CT OS CT N* 9 0.0 2.71960 2 ; Piotr et al.
+ X C C X 9 180.0 15.16700 2 ; Junmei et al, 1999
+ X C O X 9 180.0 11.71520 2 ; Junmei et al, 1999
+ X C OS X 9 180.0 11.29680 2 ; Junmei et al, 1999
+ X CA OH X 9 180.0 3.76560 2 ; Junmei et al, 99
+ X CM OS X 9 180.0 4.39320 2 ; Junmei et al, 1999
+ X C CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6
+ X C CB X 9 180.0 12.55200 2 ; intrpol.bsd.on C6H6
+ X C CM X 9 180.0 9.10020 2 ; intrpol.bsd.on C6H6
+ X C N* X 9 180.0 6.06680 2 ; JCC,7,(1986),230
+ X C NA X 9 180.0 5.64840 2 ; JCC,7,(1986),230
+ X C NC X 9 180.0 16.73600 2 ; JCC,7,(1986),230
+ X C OH X 9 180.0 9.62320 2 ; Junmei et al, 1999
+ X C CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X CA CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6
+ X CA CB X 9 180.0 14.64400 2 ; intrpol.bsd.on C6H6
+ X CA CM X 9 180.0 10.66920 2 ; intrpol.bsd.on C6H6
+ X CA CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X CA N2 X 9 180.0 10.04160 2 ; reinterpolated 93'
+ X CA NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230
+ X CA NC X 9 180.0 20.08320 2 ; JCC,7,(1986),230
+ X CB CB X 9 180.0 22.80280 2 ; intrpol.bsd.on C6H6
+ X CB N* X 9 180.0 6.90360 2 ; JCC,7,(1986),230
+ X CB NB X 9 180.0 10.66920 2 ; JCC,7,(1986),230
+ X CB NC X 9 180.0 17.36360 2 ; JCC,7,(1986),230
+ X CK N* X 9 180.0 7.11280 2 ; JCC,7,(1986),230
+ X CK NB X 9 180.0 41.84000 2 ; JCC,7,(1986),230
+ X CM CM X 9 180.0 27.82360 2 ; intrpol.bsd.on C6H6
+ X CM CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X CM N* X 9 180.0 7.74040 2 ; JCC,7,(1986),230
+ X CQ NC X 9 180.0 28.45120 2 ; JCC,7,(1986),230
+ X CT CT X 9 0.0 0.65084 3 ; JCC,7,(1986),230
+ X CT N X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X CT N* X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X CT N2 X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X CT OH X 9 0.0 0.69733 3 ; JCC,7,(1986),230
+ X CT OS X 9 0.0 1.60387 3 ; JCC,7,(1986),230
+ X OH P X 9 0.0 1.04600 3 ; JCC,7,(1986),230
+ X OS P X 9 0.0 1.04600 3 ; JCC,7,(1986),230
+ X C N X 9 180.0 10.46000 2 ; AA,NMA
+ X CT N3 X 9 0.0 0.65084 3 ; JCC,7,(1986),230
+ X CT S X 9 0.0 1.39467 3 ; JCC,7,(1986),230
+ X CT SH X 9 0.0 1.04600 3 ; JCC,7,(1986),230
+ X C* CB X 9 180.0 7.00820 2 ; intrpol.bsd.onC6H6aa
+ X C* CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X C* CW X 9 180.0 27.30060 2 ; intrpol.bsd.on C6H6
+ X CA CN X 9 180.0 15.16700 2 ; reinterpolated 93'
+ X CB CN X 9 180.0 12.55200 2 ; reinterpolated 93'
+ X CC CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X CC CV X 9 180.0 21.54760 2 ; intrpol.bsd.on C6H6
+ X CC CW X 9 180.0 22.48900 2 ; intrpol.bsd.on C6H6
+ X CC NA X 9 180.0 5.85760 2 ; JCC,7,(1986),230
+ X CC NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230
+ X CN NA X 9 180.0 6.38060 2 ; reinterpolated 93'
+ X CR NA X 9 180.0 9.72780 2 ; JCC,7,(1986),230
+ X CR NB X 9 180.0 20.92000 2 ; JCC,7,(1986),230
+ X CV NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230
+ X CW NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230
+
+; Modified amino acid torsions in Amber99SB-ILDN
+; These should not override the general torsion for the atom types,
+; so to avoid introducing extra new atom types we list them explicitly for
+; the residues in question:
+
+
+
+
+
+
+
+
+
+
+
+[ implicit_genborn_params ]
+
+; atype sar st pi gbr hct
+;Br 0.1 1 1 0.125 0.85 ; H
+C 0.172 1 1.554 0.1875 0.72 ; C
+CA 0.18 1 1.037 0.1875 0.72 ; C
+CB 0.172 0.012 1.554 0.1875 0.72 ; C
+CC 0.172 1 1.554 0.1875 0.72 ; C
+CN 0.172 0.012 1.554 0.1875 0.72 ; C
+CR 0.18 1 1.073 0.1875 0.72 ; C
+CT 0.18 1 1.276 0.190 0.72 ; C
+CV 0.18 1 1.073 0.1875 0.72 ; C
+CW 0.18 1 1.073 0.1875 0.72 ; C
+C* 0.172 0.012 1.554 0.1875 0.72 ; C
+H 0.1 1 1 0.115 0.85 ; H
+HC 0.1 1 1 0.125 0.85 ; H
+H1 0.1 1 1 0.125 0.85 ; H
+HA 0.1 1 1 0.125 0.85 ; H
+H4 0.1 1 1 0.115 0.85 ; H
+H5 0.1 1 1 0.125 0.85 ; H
+HO 0.1 1 1 0.105 0.85 ; H
+HS 0.1 1 1 0.125 0.85 ; H
+HP 0.1 1 1 0.125 0.85 ; H
+N 0.155 1 1.028 0.17063 0.79 ; N
+NA 0.155 1 1.028 0.17063 0.79 ; N
+NB 0.155 1 1.215 0.17063 0.79 ; N
+N2 0.16 1 1.215 0.17063 0.79 ; N
+N3 0.16 1 1.215 0.1625 0.79 ; N
+O 0.15 1 0.926 0.148 0.85 ; O
+OH 0.152 1 1.080 0.1535 0.85 ; O
+O2 0.17 1 0.922 0.148 0.85 ; O
+S 0.18 1 1.121 0.1775 0.96 ; S
+SH 0.18 1 1.121 0.1775 0.96 ; S
+
+; masscenters for vsites do not have gbsa parameters
+
+MNH3 0 0 0 0 0
+MCH3 0 0 0 0 0
+
+
+
+[ moleculetype ]
+; Name nrexcl
+Protein 3
+
+[ atoms ]
+; nr type resnr residue atom cgnr charge mass typeB chargeB massB
+; residue 1 ACE rtp ACE q 0.0
+ 1 HC_ 1 ACE HH31 1 0.1123 1.008 ; qtot 0.1123
+ 2 CT_ 1 ACE CH3 2 -0.3662 12.01 ; qtot -0.2539
+ 3 HC_ 1 ACE HH32 3 0.1123 1.008 ; qtot -0.1416
+ 4 HC_ 1 ACE HH33 4 0.1123 1.008 ; qtot -0.0293
+ 5 C_ 1 ACE C 5 0.5972 12.01 ; qtot 0.5679
+ 6 O_ 1 ACE O 6 -0.5679 16 ; qtot 0
+; residue 2 ALA rtp ALA q 0.0
+ 7 N_ 2 ALA N 7 -0.4157 14.01 ; qtot -0.4157
+ 8 H_ 2 ALA H 8 0.2719 1.008 ; qtot -0.1438
+ 9 CT_ 2 ALA CA 9 0.0337 12.01 ; qtot -0.1101
+ 10 H1_ 2 ALA HA 10 0.0823 1.008 ; qtot -0.0278
+ 11 CT_ 2 ALA CB 11 -0.1825 12.01 ; qtot -0.2103
+ 12 HC_ 2 ALA HB1 12 0.0603 1.008 ; qtot -0.15
+ 13 HC_ 2 ALA HB2 13 0.0603 1.008 ; qtot -0.0897
+ 14 HC_ 2 ALA HB3 14 0.0603 1.008 ; qtot -0.0294
+ 15 C_ 2 ALA C 15 0.5973 12.01 ; qtot 0.5679
+ 16 O_ 2 ALA O 16 -0.5679 16 ; qtot 0
+; residue 3 NME rtp NME q 0.0
+ 17 N_ 3 NME N 17 -0.4157 14.01 ; qtot -0.4157
+ 18 H_ 3 NME H 18 0.2719 1.008 ; qtot -0.1438
+ 19 CT_ 3 NME CH3 19 -0.149 12.01 ; qtot -0.2928
+ 20 H1_ 3 NME HH31 20 0.0976 1.008 ; qtot -0.1952
+ 21 H1_ 3 NME HH32 21 0.0976 1.008 ; qtot -0.0976
+ 22 H1_ 3 NME HH33 22 0.0976 1.008 ; qtot 0
+
+[ bonds ]
+; ai aj funct c0 c1 c2 c3
+ 1 2 1
+ 2 3 1
+ 2 4 1
+ 2 5 1
+ 5 6 1
+ 5 7 1
+ 7 8 1
+ 7 9 1
+ 9 10 1
+ 9 11 1
+ 9 15 1
+ 11 12 1
+ 11 13 1
+ 11 14 1
+ 15 16 1
+ 15 17 1
+ 17 18 1
+ 17 19 1
+ 19 20 1
+ 19 21 1
+ 19 22 1
+
+[ pairs ]
+; ai aj funct c0 c1 c2 c3
+ 1 6 1
+ 1 7 1
+ 2 8 1
+ 2 9 1
+ 3 6 1
+ 3 7 1
+ 4 6 1
+ 4 7 1
+ 5 10 1
+ 5 11 1
+ 5 15 1
+ 6 8 1
+ 6 9 1
+ 7 12 1
+ 7 13 1
+ 7 14 1
+ 7 16 1
+ 7 17 1
+ 8 10 1
+ 8 11 1
+ 8 15 1
+ 9 18 1
+ 9 19 1
+ 10 12 1
+ 10 13 1
+ 10 14 1
+ 10 16 1
+ 10 17 1
+ 11 16 1
+ 11 17 1
+ 12 15 1
+ 13 15 1
+ 14 15 1
+ 15 20 1
+ 15 21 1
+ 15 22 1
+ 16 18 1
+ 16 19 1
+ 18 20 1
+ 18 21 1
+ 18 22 1
+
+[ angles ]
+; ai aj ak funct c0 c1 c2 c3
+ 1 2 3 1
+ 1 2 4 1
+ 1 2 5 1
+ 3 2 4 1
+ 3 2 5 1
+ 4 2 5 1
+ 2 5 6 1
+ 2 5 7 1
+ 6 5 7 1
+ 5 7 8 1
+ 5 7 9 1
+ 8 7 9 1
+ 7 9 10 1
+ 7 9 11 1
+ 7 9 15 1
+ 10 9 11 1
+ 10 9 15 1
+ 11 9 15 1
+ 9 11 12 1
+ 9 11 13 1
+ 9 11 14 1
+ 12 11 13 1
+ 12 11 14 1
+ 13 11 14 1
+ 9 15 16 1
+ 9 15 17 1
+ 16 15 17 1
+ 15 17 18 1
+ 15 17 19 1
+ 18 17 19 1
+ 17 19 20 1
+ 17 19 21 1
+ 17 19 22 1
+ 20 19 21 1
+ 20 19 22 1
+ 21 19 22 1
+
+[ dihedrals ]
+; ai aj ak al funct c0 c1 c2 c3 c4 c5
+ 1 2 5 6 9
+ 1 2 5 7 9
+ 3 2 5 6 9
+ 3 2 5 7 9
+ 4 2 5 6 9
+ 4 2 5 7 9
+ 2 5 7 8 9
+ 2 5 7 9 9
+ 6 5 7 8 9
+ 6 5 7 9 9
+ 5 7 9 10 9
+ 5 7 9 11 9
+ 5 7 9 15 9
+ 8 7 9 10 9
+ 8 7 9 11 9
+ 8 7 9 15 9
+ 7 9 11 12 9
+ 7 9 11 13 9
+ 7 9 11 14 9
+ 10 9 11 12 9
+ 10 9 11 13 9
+ 10 9 11 14 9
+ 15 9 11 12 9
+ 15 9 11 13 9
+ 15 9 11 14 9
+ 7 9 15 16 9
+ 7 9 15 17 9
+ 10 9 15 16 9
+ 10 9 15 17 9
+ 11 9 15 16 9
+ 11 9 15 17 9
+ 9 15 17 18 9
+ 9 15 17 19 9
+ 16 15 17 18 9
+ 16 15 17 19 9
+ 15 17 19 20 9
+ 15 17 19 21 9
+ 15 17 19 22 9
+ 18 17 19 20 9
+ 18 17 19 21 9
+ 18 17 19 22 9
+
+[ dihedrals ]
+; ai aj ak al funct c0 c1 c2 c3
+ 2 7 5 6 4
+ 5 9 7 8 4
+ 9 17 15 16 4
+ 15 19 17 18 4
+
+; Include Position restraint file
+
+; Include water topology
+[ moleculetype ]
+; molname nrexcl
+SOL 2
+
+[ atoms ]
+; id at type res nr res name at name cg nr charge mass
+ 1 OW 1 SOL OW 1 -0.834 16.00000
+ 2 HW 1 SOL HW1 1 0.417 1.00800
+ 3 HW 1 SOL HW2 1 0.417 1.00800
+
+
+[ settles ]
+; OW funct doh dhh
+1 1 0.09572 0.15139
+
+[ exclusions ]
+1 2 3
+2 1 3
+3 1 2
+
+
+
+; Include topology for ions
+[ moleculetype ]
+; molname nrexcl
+IB+ 1 ; big positive ion
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 IB 1 IB+ IB 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+CA 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 C0 1 CA CA 1 2.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+CL 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 Cl 1 CL CL 1 -1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+NA 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 Na 1 NA NA 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+MG 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 MG 1 MG MG 1 2.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+K 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 K 1 K K 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+RB 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 Rb 1 RB RB 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+CS 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 Cs 1 CS CS 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+LI 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 Li 1 LI LI 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+ZN 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 Zn 1 ZN ZN 1 2.00000
+
+[ system ]
+; Name
+Dialanine in water
+
+[ molecules ]
+; Compound #mols
+Protein 1
+SOL 689
diff --git a/regtest/basic/rt-hrex-1/Makefile b/regtest/basic/rt-hrex-1/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/basic/rt-hrex-1/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt-hrex-1/config b/regtest/basic/rt-hrex-1/config
new file mode 100644
index 0000000000000000000000000000000000000000..e78e32cb58c0eafa69367de46d374e0ae3b87da4
--- /dev/null
+++ b/regtest/basic/rt-hrex-1/config
@@ -0,0 +1,3 @@
+type=plumed
+# this is to test a different name
+arg="partial_tempering 0.5 < processed.top"
diff --git a/regtest/basic/rt-hrex-1/out.reference b/regtest/basic/rt-hrex-1/out.reference
new file mode 100644
index 0000000000000000000000000000000000000000..c3551be45a9e4481bea9c004e8e461811499046b
--- /dev/null
+++ b/regtest/basic/rt-hrex-1/out.reference
@@ -0,0 +1,4315 @@
+;
+; File 'topol.top' was generated
+; By user: bussi (3321)
+; On host: tredici.sbp.sissa.it
+; At date: Wed Apr 3 11:55:15 2013
+;
+; This is a standalone topology file
+;
+; It was generated using program:
+; pdb2gmx_mpi_d - VERSION 4.6.1
+;
+; Command line was:
+; pdb2gmx_mpi_d -f hpin.pdb -ff amber99sb_parmbsc0 -water TIP3P
+;
+; Force field was read from current directory or a relative path - path added.
+;
+
+; Include forcefield parameters
+********************************************************************
+* The original ffamber ports were written by Eric J. Sorin, *
+* CSU Long Beach, Dept. of Chem & Biochem, and have now been *
+* integrated with the standard gromacs distribution. *
+* (Please don't blame Eric for errors we might have introduced.) *
+* For the implementation/validation, please read/cite: *
+* Sorin & Pande (2005). Biophys. J. 88(4), 2472-2493. *
+* For related material and updates, please consult *
+* http://chemistry.csulb.edu/ffamber/ *
+********************************************************************
+
+
+[ defaults ]
+; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
+1 2 yes 0.5 0.8333
+
+[ atomtypes ]
+; name at.num mass charge ptype sigma epsilon
+Br 35 79.90 0.0000 A 0.00000e+00 0.00000e+00
+Br_ Br 79.90 0.0000 A 0.00000e+00 0 ; scaled
+C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+C_ C 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CA_ CA 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CB_ CB 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CC 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CC_ CC 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CK 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CK_ CK 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CM 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CM_ CM 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CN 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CN_ CN 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CQ 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CQ_ CQ 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CR 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CR_ CR 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CT 6 12.01 0.0000 A 3.39967e-01 4.57730e-01
+CT_ CT 12.01 0.0000 A 3.39967e-01 0.228865 ; scaled
+CV 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CV_ CV 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+CW 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CW_ CW 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+C* 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+C*_ C* 12.01 0.0000 A 3.39967e-01 0.179912 ; scaled
+C0 20 40.08 0.0000 A 3.05240e-01 1.92376e+00
+C0_ C0 40.08 0.0000 A 3.05240e-01 0.96188 ; scaled
+F 9 19.00 0.0000 A 3.11815e-01 2.55224e-01
+F_ F 19.00 0.0000 A 3.11815e-01 0.127612 ; scaled
+H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
+H_ H 1.008 0.0000 A 1.06908e-01 0.0328444 ; scaled
+HC 1 1.008 0.0000 A 2.64953e-01 6.56888e-02
+HC_ HC 1.008 0.0000 A 2.64953e-01 0.0328444 ; scaled
+H1 1 1.008 0.0000 A 2.47135e-01 6.56888e-02
+H1_ H1 1.008 0.0000 A 2.47135e-01 0.0328444 ; scaled
+H2 1 1.008 0.0000 A 2.29317e-01 6.56888e-02
+H2_ H2 1.008 0.0000 A 2.29317e-01 0.0328444 ; scaled
+H3 1 1.008 0.0000 A 2.11499e-01 6.56888e-02
+H3_ H3 1.008 0.0000 A 2.11499e-01 0.0328444 ; scaled
+HA 1 1.008 0.0000 A 2.59964e-01 6.27600e-02
+HA_ HA 1.008 0.0000 A 2.59964e-01 0.03138 ; scaled
+H4 1 1.008 0.0000 A 2.51055e-01 6.27600e-02
+H4_ H4 1.008 0.0000 A 2.51055e-01 0.03138 ; scaled
+H5 1 1.008 0.0000 A 2.42146e-01 6.27600e-02
+H5_ H5 1.008 0.0000 A 2.42146e-01 0.03138 ; scaled
+HO 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+HO_ HO 1.008 0.0000 A 0.00000e+00 0 ; scaled
+HS 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
+HS_ HS 1.008 0.0000 A 1.06908e-01 0.0328444 ; scaled
+HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+HW_ HW 1.008 0.0000 A 0.00000e+00 0 ; scaled
+HP 1 1.008 0.0000 A 1.95998e-01 6.56888e-02
+HP_ HP 1.008 0.0000 A 1.95998e-01 0.0328444 ; scaled
+I 53 126.9 0.0000 A 4.18722e-01 1.67360e+00
+I_ I 126.9 0.0000 A 4.18722e-01 0.8368 ; scaled
+Cl 17 35.45 0.0000 A 4.40104e-01 4.18400e-01
+Cl_ Cl 35.45 0.0000 A 4.40104e-01 0.2092 ; scaled
+Na 11 22.99 0.0000 A 3.32840e-01 1.15897e-02
+Na_ Na 22.99 0.0000 A 3.32840e-01 0.00579485 ; scaled
+IB 0 131.0 0.0000 A 8.90899e-01 4.18400e-01
+IB_ IB 131.0 0.0000 A 8.90899e-01 0.2092 ; scaled
+MG 12 24.305 0.0000 A 1.41225e-01 3.74342e+00
+MG_ MG 24.305 0.0000 A 1.41225e-01 1.87171 ; scaled
+N 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+N_ N 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled
+NA 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+NA_ NA 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled
+NB 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+NB_ NB 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled
+NC 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+NC_ NC 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled
+N2 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+N2_ N2 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled
+N3 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+N3_ N3 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled
+N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+N*_ N* 14.01 0.0000 A 3.25000e-01 0.35564 ; scaled
+O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
+O_ O 16.00 0.0000 A 2.95992e-01 0.43932 ; scaled
+OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01
+OW_ OW 16.00 0.0000 A 3.15061e-01 0.318193 ; scaled
+OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01
+OH_ OH 16.00 0.0000 A 3.06647e-01 0.440157 ; scaled
+OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01
+OS_ OS 16.00 0.0000 A 3.00001e-01 0.35564 ; scaled
+O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
+O2_ O2 16.00 0.0000 A 2.95992e-01 0.43932 ; scaled
+P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01
+P_ P 30.97 0.0000 A 3.74177e-01 0.4184 ; scaled
+S 16 32.06 0.0000 A 3.56359e-01 1.04600e+00
+S_ S 32.06 0.0000 A 3.56359e-01 0.523 ; scaled
+SH 16 32.06 0.0000 A 3.56359e-01 1.04600e+00
+SH_ SH 32.06 0.0000 A 3.56359e-01 0.523 ; scaled
+CU 29 63.55 0.0000 A 3.39967e-01 3.59824e-01
+CU_ CU 63.55 0.0000 A 3.39967e-01 0.179912 ; scaled
+FE 26 55.00 0.0000 A 0.00000e+00 0.00000e+00
+FE_ FE 55.00 0.0000 A 0.00000e+00 0 ; scaled
+K 19 39.10 0.0000 A 4.73602e-01 1.37235e-03
+K_ K 39.10 0.0000 A 4.73602e-01 0.000686175 ; scaled
+Rb 37 85.47 0.0000 A 5.26699e-01 7.11280e-04
+Rb_ Rb 85.47 0.0000 A 5.26699e-01 0.00035564 ; scaled
+Cs 55 132.91 0.0000 A 6.04920e-01 3.37230e-04
+Cs_ Cs 132.91 0.0000 A 6.04920e-01 0.000168615 ; scaled
+; spc water - use only with spc.itp & settles
+OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01
+OW_spc_ OW_spc 15.9994 0.0000 A 3.16557e-01 0.325315 ; scaled
+HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00
+HW_spc_ HW_spc 1.0080 0.0000 A 0.00000e+00 0 ; scaled
+Li 3 6.94 0.0000 A 2.02590e-01 7.65672e-02
+Li_ Li 6.94 0.0000 A 2.02590e-01 0.0382836 ; scaled
+Zn 30 65.4 0.0000 A 1.95998e-01 5.23000e-02
+Zn_ Zn 65.4 0.0000 A 1.95998e-01 0.02615 ; scaled
+;tip4p-EW
+HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+HW_tip4pew_ HW_tip4pew 1.008 0.0000 A 0.00000e+00 0 ; scaled
+OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01
+OW_tip4pew_ OW_tip4pew 16.00 0.0000 A 3.16435e-01 0.340473 ; scaled
+; tip4p
+HW_tip4p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+HW_tip4p_ HW_tip4p 1.008 0.0000 A 0.00000e+00 0 ; scaled
+OW_tip4p 8 16.00 0.0000 A 3.15365e-01 6.48520e-01
+OW_tip4p_ OW_tip4p 16.00 0.0000 A 3.15365e-01 0.32426 ; scaled
+;tip5p
+HW_tip5p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+HW_tip5p_ HW_tip5p 1.008 0.0000 A 0.00000e+00 0 ; scaled
+OW_tip5p 8 16.00 0.0000 A 3.12000e-01 6.69440e-01
+OW_tip5p_ OW_tip5p 16.00 0.0000 A 3.12000e-01 0.33472 ; scaled
+; dummy defs
+; MW=Dummy mass for tip4p/EW/5p water extra point charge
+MW 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00
+MW_ MW 0.0000 0.0000 A 0.00000e+00 0 ; scaled
+; Dummy masses for rigid CH3 and NH3 groups
+MCH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00
+MCH3_ MCH3 0.0000 0.0000 A 0.00000e+00 0 ; scaled
+MNH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00
+MNH3_ MNH3 0.0000 0.0000 A 0.00000e+00 0 ; scaled
+;
+; New atomtype for C5' in DNA/RNA (checked with conversion and is the same as CT)
+;
+CI 6 12.01 0.0000 A 3.39967e-01 4.57730e-01
+CI_ CI 12.01 0.0000 A 3.39967e-01 0.228865 ; scaled
+[ bondtypes ]
+; i j func b0 kb
+ C C 1 0.1525 259408.0 ; new99
+ C OS 1 0.1323 376560.0 ; new99
+ C H4 1 0.1080 307105.6 ; new99
+ C H5 1 0.1080 307105.6 ; new99
+ CA OH 1 0.1364 376560.0 ; new99
+ CM OS 1 0.1240 401664.0 ; new99
+ Cl CT 1 0.1766 194137.6 ; new99
+ Br CT 1 0.1944 133051.2 ; new99
+ I CT 1 0.2166 123846.4 ; new99
+ F CA 1 0.1359 323004.8 ; new99
+ Cl CA 1 0.1727 161502.4 ; new99
+ I CA 1 0.2075 143092.8 ; new99
+ Br CA 1 0.1890 143929.6 ; new99
+ OW HW 1 0.09572 462750.4 ; P water
+ HW HW 1 0.15136 462750.4 ; P water
+ C CA 1 0.14090 392459.2 ; 7,(1986),230; TYR
+ C CB 1 0.14190 374049.6 ; 7,(1986),230; GUA
+ C CM 1 0.14440 343088.0 ; 7,(1986),230; THY,URA
+ C CT 1 0.15220 265265.6 ; 7,(1986),230; AA
+ C N* 1 0.13830 354803.2 ; 7,(1986),230; CYT,URA
+ C NA 1 0.13880 349782.4 ; 7,(1986),230; GUA.URA
+ C NC 1 0.13580 382417.6 ; 7,(1986),230; CYT
+ C O 1 0.12290 476976.0 ; 7,(1986),230; AA,CYT,GUA,THY,URA
+ C O2 1 0.12500 548940.8 ; 7,(1986),230; GLU,ASP
+ C OH 1 0.13640 376560.0 ; 7,(1986),230; TYR
+ CA CA 1 0.14000 392459.2 ; 7,(1986),230; BENZENE,PHE,TRP,TYR
+ CA CB 1 0.14040 392459.2 ; 7,(1986),230; ADE,TRP
+ CA CM 1 0.14330 357313.6 ; 7,(1986),230; CYT
+ CA CT 1 0.15100 265265.6 ; 7,(1986),230; PHE,TYR
+ CA HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; PHE,TRP,TYR
+ CA H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; no assigned
+ CA N2 1 0.13400 402500.8 ; 7,(1986),230; ARG,CYT,GUA
+ CA NA 1 0.13810 357313.6 ; 7,(1986),230; GUA
+ CA NC 1 0.13390 404174.4 ; 7,(1986),230; ADE,CYT,GUA
+ CB CB 1 0.13700 435136.0 ; 7,(1986),230; ADE,GUA
+ CB N* 1 0.13740 364844.8 ; 7,(1986),230; ADE,GUA
+ CB NB 1 0.13910 346435.2 ; 7,(1986),230; ADE,GUA
+ CB NC 1 0.13540 385764.8 ; 7,(1986),230; ADE,GUA
+ CK H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE,GUA
+ CK N* 1 0.13710 368192.0 ; 7,(1986),230; ADE,GUA
+ CK NB 1 0.13040 442667.2 ; 7,(1986),230; ADE,GUA
+ CM CM 1 0.13500 459403.2 ; 7,(1986),230; CYT,THY,URA
+ CM CT 1 0.15100 265265.6 ; 7,(1986),230; THY
+ CM HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA
+ CM H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA
+ CM H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; not assigned
+ CM N* 1 0.13650 374886.4 ; 7,(1986),230; CYT,THY,URA
+ CQ H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE
+ CQ NC 1 0.13240 420073.6 ; 7,(1986),230; ADE
+ CT CT 1 0.15260 259408.0 ; 7,(1986),230; AA, SUGARS
+ CT HC 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, SUGARS
+ CT H1 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, RIBOSE
+ CT H2 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; SUGARS
+ CT H3 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; not assigned
+ CT HP 1 0.10900 284512.0 ; nged from 331; AA-lysine, methyl ammonium cation
+ CT N* 1 0.14750 282001.6 ; 7,(1986),230; ADE,CYT,GUA,THY,URA
+ CT N2 1 0.14630 282001.6 ; 7,(1986),230; ARG
+ CT OH 1 0.14100 267776.0 ; 7,(1986),230; SUGARS
+ CT OS 1 0.14100 267776.0 ; 7,(1986),230; NUCLEIC ACIDS
+ H N2 1 0.10100 363171.2 ; 7,(1986),230; ADE,CYT,GUA,ARG
+ H N* 1 0.10100 363171.2 ; plain unmethylated bases ADE,CYT,GUA,ARG
+ H NA 1 0.10100 363171.2 ; 7,(1986),230; GUA,URA,HIS
+ HO OH 1 0.09600 462750.4 ; 7,(1986),230; SUGARS,SER,TYR
+ HO OS 1 0.09600 462750.4 ; 7,(1986),230; NUCLEOTIDE ENDS
+ O2 P 1 0.14800 439320.0 ; 7,(1986),230; NA PHOSPHATES
+ OH P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES
+ OS P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES
+ C* HC 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes, not needed AA
+ C N 1 0.13350 410032.0 ; 7,(1986),230; AA
+ C* CB 1 0.14590 324678.4 ; 7,(1986),230; TRP
+ C* CT 1 0.14950 265265.6 ; 7,(1986),230; TRP
+ C* CW 1 0.13520 456892.8 ; 7,(1986),230; TRP
+ CA CN 1 0.14000 392459.2 ; 7,(1986),230; TRP
+ CB CN 1 0.14190 374049.6 ; 7,(1986),230; TRP
+ CC CT 1 0.15040 265265.6 ; 7,(1986),230; HIS
+ CC CV 1 0.13750 428441.6 ; 7,(1986),230; HIS(delta)
+ CC CW 1 0.13710 433462.4 ; 7,(1986),230; HIS(epsilon)
+ CC NA 1 0.13850 353129.6 ; 7,(1986),230; HIS
+ CC NB 1 0.13940 343088.0 ; 7,(1986),230; HIS
+ CN NA 1 0.13800 358150.4 ; 7,(1986),230; TRP
+ CR H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS
+ CR NA 1 0.13430 399153.6 ; 7,(1986),230; HIS
+ CR NB 1 0.13350 408358.4 ; 7,(1986),230; HIS
+ CT N 1 0.14490 282001.6 ; 7,(1986),230; AA
+ CT N3 1 0.14710 307105.6 ; 7,(1986),230; LYS
+ CT S 1 0.18100 189953.6 ; ged from 222.0 based on dimethylS nmodes
+ CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes
+ CV H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; HIS
+ CV NB 1 0.13940 343088.0 ; 7,(1986),230; HIS
+ CW H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS(epsilon,+)
+ CW NA 1 0.13810 357313.6 ; 7,(1986),230; HIS,TRP
+ H N 1 0.10100 363171.2 ; 7,(1986),230; AA
+ H N3 1 0.10100 363171.2 ; 7,(1986),230; LYS
+ HS SH 1 0.13360 229283.2 ; 7,(1986),230; CYS
+ S S 1 0.20380 138908.8 ; 7,(1986),230; CYX (SCHERAGA)
+ CT F 1 0.13800 307105.6 ; 13,(1992),963;CF4; R0=1.332 FOR CHF3
+;
+; New atomtype for C5' in DNA/RNA (checked with conversion and is the same as CT)
+;
+ CI H1 1 0.10900 284512.0
+ CI CT 1 0.15260 259408.0
+ CI OH 1 0.14100 267776.0
+ CI OS 1 0.14100 267776.0
+
+
+[ constrainttypes ]
+; this section is implemented manually from bond & angle values
+
+; constraints for rigid CH3 groups
+ MCH3 CT 2 0.166426
+ MCH3 S 2 0.193875
+ MCH3 MCH3 2 0.092163
+; constraints for rigid NH3 groups
+ MNH3 CT 2 0.158254
+ MNH3 MNH3 2 0.080229
+
+; angle-derived constraints for OH and SH groups in proteins
+; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
+ C HO 2 0.195074
+ CA HO 2 0.195074
+ CT HO 2 0.194132
+ CT HS 2 0.235935
+
+
+
+[ angletypes ]
+; i j k func th0 cth
+HW OW HW 1 104.520 836.800 ; TIP3P water
+HW HW OW 1 127.740 0.000 ; (found in crystallographic water with 3 bonds)
+C C O 1 120.000 669.440 ; new99
+C C OH 1 120.000 669.440 ; new99
+CT C CT 1 117.000 527.184 ; new99
+CT C OS 1 115.000 669.440 ; new99
+O C OS 1 125.000 669.440 ; new99
+H4 C C 1 120.000 418.400 ; new99
+H4 C CM 1 115.000 418.400 ; new99
+H4 C CT 1 115.000 418.400 ; new99
+H4 C O 1 120.000 418.400 ; new99
+H4 C OH 1 120.000 418.400 ; new99
+H5 C N 1 120.000 418.400 ; new99
+H5 C O 1 119.000 418.400 ; new99
+H5 C OH 1 107.000 418.400 ; new99
+H5 C OS 1 107.000 418.400 ; new99
+CA CA OH 1 120.000 585.760 ; new99
+CA OH HO 1 113.000 418.400 ; new99
+F CA CA 1 121.000 585.760 ; new99
+Cl CA CA 1 118.800 585.760 ; new99
+Br CA CA 1 118.800 585.760 ; new99
+I CA CA 1 118.800 585.760 ; new99
+CM CM OS 1 125.000 669.440 ; new99
+H4 CM OS 1 113.000 418.400 ; new99
+HA CM HA 1 120.000 292.880 ; new99
+HA CM CT 1 120.000 418.400 ; new99
+H1 CT CM 1 109.500 418.400 ; new99
+HC CT CM 1 109.500 418.400 ; new99
+C CT OS 1 109.500 502.080 ; new99
+CM CT CT 1 111.000 527.184 ; new99
+CM CT OS 1 109.500 418.400 ; new99
+CT CT CA 1 114.000 527.184 ; new99
+OS CT OS 1 101.000 502.080 ; new99
+F CT CT 1 109.000 418.400 ; new99
+F CT H2 1 109.500 418.400 ; new99
+Cl CT CT 1 108.500 418.400 ; new99
+Cl CT H1 1 108.500 418.400 ; new99
+Br CT CT 1 108.000 418.400 ; new99
+Br CT H1 1 106.500 418.400 ; new99
+I CT CT 1 106.000 418.400 ; new99
+CB C NA 1 111.300 585.760 ; NA
+CB C O 1 128.800 669.440 ;
+CM C NA 1 114.100 585.760 ;
+CM C O 1 125.300 669.440 ;
+CT C O 1 120.400 669.440 ;
+CT C O2 1 117.000 585.760 ;
+CT C OH 1 110.000 669.440 ; new99
+N* C NA 1 115.400 585.760 ;
+N* C NC 1 118.600 585.760 ;
+N* C O 1 120.900 669.440 ;
+NA C O 1 120.600 669.440 ;
+NC C O 1 122.500 669.440 ;
+CT C N 1 116.600 585.760 ; AA general
+N C O 1 122.900 669.440 ; AA general
+O C O 1 126.000 669.440 ; AA COO- terminal residues
+O2 C O2 1 126.000 669.440 ; AA GLU (SCH JPC 79,2379)
+O C OH 1 120.000 669.440 ;
+CA C CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA tyr
+CA C OH 1 120.000 585.760 ; AA tyr
+C CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
+CA CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
+CA CA CB 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
+CA CA CT 1 120.000 585.760 ;
+CA CA HA 1 120.000 418.400 ; new99
+CA CA H4 1 120.000 418.400 ; new99
+CB CA HA 1 120.000 418.400 ; new99
+CB CA H4 1 120.000 418.400 ; new99
+CB CA N2 1 123.500 585.760 ;
+CB CA NC 1 117.300 585.760 ;
+CM CA N2 1 120.100 585.760 ;
+CM CA NC 1 121.500 585.760 ;
+N2 CA NA 1 116.000 585.760 ;
+N2 CA NC 1 119.300 585.760 ;
+NA CA NC 1 123.300 585.760 ;
+C CA HA 1 120.000 418.400 ; new99 tyr
+N2 CA N2 1 120.000 585.760 ; AA arg
+CN CA HA 1 120.000 418.400 ; new99 trp
+CA CA CN 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+C CB CB 1 119.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA gua
+C CB NB 1 130.000 585.760 ;
+CA CB CB 1 117.300 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA ade
+CA CB NB 1 132.400 585.760 ;
+CB CB N* 1 106.200 585.760 ;
+CB CB NB 1 110.400 585.760 ;
+CB CB NC 1 127.700 585.760 ;
+N* CB NC 1 126.200 585.760 ;
+C* CB CA 1 134.900 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+C* CB CN 1 108.800 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+CA CB CN 1 116.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+H5 CK N* 1 123.050 418.400 ; new99
+H5 CK NB 1 123.050 418.400 ; new99
+N* CK NB 1 113.900 585.760 ;
+C CM CM 1 120.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA thy
+C CM CT 1 119.700 585.760 ;
+C CM HA 1 119.700 418.400 ; new99
+C CM H4 1 119.700 418.400 ; new99
+CA CM CM 1 117.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA cyt
+CA CM HA 1 123.300 418.400 ; new99
+CA CM H4 1 123.300 418.400 ; new99
+CM CM CT 1 119.700 585.760 ;
+CM CM HA 1 119.700 418.400 ; new99
+CM CM H4 1 119.700 418.400 ; new99
+CM CM N* 1 121.200 585.760 ;
+H4 CM N* 1 119.100 418.400 ; new99
+H5 CQ NC 1 115.450 418.400 ; new99
+NC CQ NC 1 129.100 585.760 ;
+CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT CT 1 109.500 334.720 ;
+CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT N* 1 109.500 418.400 ;
+CT CT OH 1 109.500 418.400 ;
+CT CT OS 1 109.500 418.400 ;
+HC CT HC 1 109.500 292.880 ;
+H1 CT H1 1 109.500 292.880 ;
+HP CT HP 1 109.500 292.880 ; AA lys, ch3nh4+
+H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
+H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
+H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes
+H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
+H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
+N* CT OS 1 109.500 418.400 ;
+H1 CT N 1 109.500 418.400 ; AA general changed based on NMA nmodes
+C CT H1 1 109.500 418.400 ; AA general changed based on NMA nmodes
+C CT HP 1 109.500 418.400 ; AA zwitterion changed based on NMA nmodes
+H1 CT S 1 109.500 418.400 ; AA cys changed based on NMA nmodes
+H1 CT SH 1 109.500 418.400 ; AA cyx changed based on NMA nmodes
+CT CT S 1 114.700 418.400 ; AA cyx (SCHERAGA JPC 79,1428)
+CT CT SH 1 108.600 418.400 ; AA cys
+H2 CT H2 1 109.500 292.880 ; AA lys
+H1 CT N2 1 109.500 418.400 ; AA arg changed based on NMA nmodes
+HP CT N3 1 109.500 418.400 ; AA lys, ch3nh3+, changed based on NMA nmodes
+CA CT CT 1 114.000 527.184 ; AA phe tyr (SCH JPC 79,2379)
+C CT HC 1 109.500 418.400 ; AA gln changed based on NMA nmodes
+C CT N 1 110.100 527.184 ; AA general
+CT CT N2 1 111.200 669.440 ; AA arg (JCP 76, 1439)
+CT CT N 1 109.700 669.440 ; AA ala, general (JACS 94, 2657)
+C CT CT 1 111.100 527.184 ; AA general
+CA CT HC 1 109.500 418.400 ; AA tyr changed based on NMA nmodes
+CT CT N3 1 111.200 669.440 ; AA lys (JCP 76, 1439)
+CC CT CT 1 113.100 527.184 ; AA his
+CC CT HC 1 109.500 418.400 ; AA his changed based on NMA nmodes
+C CT N3 1 111.200 669.440 ; AA amino terminal residues
+C* CT CT 1 115.600 527.184 ; AA trp
+C* CT HC 1 109.500 418.400 ; AA trp changed based on NMA nmodes
+CT CC NA 1 120.000 585.760 ; AA his
+CT CC CV 1 120.000 585.760 ; AA his
+CT CC NB 1 120.000 585.760 ; AA his
+CV CC NA 1 120.000 585.760 ; AA his
+CW CC NA 1 120.000 585.760 ; AA his
+CW CC NB 1 120.000 585.760 ; AA his
+CT CC CW 1 120.000 585.760 ; AA his
+H5 CR NA 1 120.000 418.400 ; new99 his
+H5 CR NB 1 120.000 418.400 ; new99 his
+NA CR NA 1 120.000 585.760 ; AA his
+NA CR NB 1 120.000 585.760 ; AA his
+CC CV H4 1 120.000 418.400 ; new99 his
+CC CV NB 1 120.000 585.760 ; AA his
+H4 CV NB 1 120.000 418.400 ; new99 his
+CC CW H4 1 120.000 418.400 ; new99 his
+CC CW NA 1 120.000 585.760 ; AA his
+H4 CW NA 1 120.000 418.400 ; new99 his
+C* CW H4 1 120.000 418.400 ; new99 trp
+C* CW NA 1 108.700 585.760 ; AA trp
+CT C* CW 1 125.000 585.760 ; AA trp
+CB C* CT 1 128.600 585.760 ; AA trp
+CB C* CW 1 106.400 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+CA CN NA 1 132.800 585.760 ; AA trp
+CB CN NA 1 104.400 585.760 ; AA trp
+CA CN CB 1 122.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+C N CT 1 121.900 418.400 ; AA general
+C N H 1 120.000 418.400 ; new99 general, gln, asn,changed based on NMA nmodes
+CT N H 1 118.040 418.400 ; new99 general, changed based on NMA nmodes
+CT N CT 1 118.000 418.400 ; AA pro (DETAR JACS 99,1232)
+H N H 1 120.000 292.880 ; ade,cyt,gua,gln,asn **
+C N* CM 1 121.600 585.760 ;
+C N* CT 1 117.600 585.760 ;
+C N* H 1 119.200 418.400 ; new99
+CB N* CK 1 105.400 585.760 ;
+CB N* CT 1 125.800 585.760 ;
+CB N* H 1 125.800 418.400 ; new99
+CK N* CT 1 128.800 585.760 ;
+CK N* H 1 128.800 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes
+CM N* CT 1 121.200 585.760 ;
+CM N* H 1 121.200 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes
+CA N2 H 1 120.000 418.400 ; new99
+H N2 H 1 120.000 292.880 ;
+CT N2 H 1 118.400 418.400 ; new99 arg
+CA N2 CT 1 123.200 418.400 ; AA arg
+CT N3 H 1 109.500 418.400 ; AA lys, changed based on NMA nmodes
+CT N3 CT 1 109.500 418.400 ; AA pro/nt
+H N3 H 1 109.500 292.880 ; AA lys, AA(end)
+C NA C 1 126.400 585.760 ;
+C NA CA 1 125.200 585.760 ;
+C NA H 1 116.800 418.400 ; new99
+CA NA H 1 118.000 418.400 ; new99
+CC NA CR 1 120.000 585.760 ; AA his
+CC NA H 1 120.000 418.400 ; new99 his
+CR NA CW 1 120.000 585.760 ; AA his
+CR NA H 1 120.000 418.400 ; new99 his
+CW NA H 1 120.000 418.400 ; new99 his
+CN NA CW 1 111.600 585.760 ; AA trp
+CN NA H 1 123.100 418.400 ; new99 trp
+CB NB CK 1 103.800 585.760 ;
+CC NB CR 1 117.000 585.760 ; AA his
+CR NB CV 1 117.000 585.760 ; AA his
+C NC CA 1 120.500 585.760 ;
+CA NC CB 1 112.200 585.760 ;
+CA NC CQ 1 118.600 585.760 ;
+CB NC CQ 1 111.000 585.760 ;
+C OH HO 1 113.000 418.400 ; new99
+CT OH HO 1 108.500 460.240 ;
+HO OH P 1 108.500 376.560 ;
+CT OS CT 1 109.500 502.080 ;
+CT OS P 1 120.500 836.800 ;
+P OS P 1 120.500 836.800 ;
+O2 P OH 1 108.230 376.560 ;
+O2 P O2 1 119.900 1171.520 ;
+O2 P OS 1 108.230 836.800 ;
+OH P OS 1 102.600 376.560 ;
+OS P OS 1 102.600 376.560 ;
+CT S CT 1 98.900 518.816 ; AA met
+CT S S 1 103.700 569.024 ; AA cyx (SCHERAGA JPC 79,1428)
+CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes
+HS SH HS 1 92.070 292.880 ; AA cys
+F CT F 1 109.100 644.336 ; JCC,13,(1992),963;
+F CT H1 1 109.500 418.400 ; new99
+N C N 1 120.000 585.760 ; Added for Urea (same as N2-CA-N2) - EJS
+;
+; New atomtype for C5' in DNA/RNA (checked with conversion and is the same as CT)
+;
+CT CI H1 1 109.500 418.400
+H1 CI H1 1 109.500 292.880
+CI CT H1 1 109.500 418.400
+CI CT OS 1 109.500 418.400
+CI CT CT 1 109.500 334.720
+H1 CI OS 1 109.500 418.400
+CT CI OS 1 109.500 418.400
+CI OS P 1 120.500 836.800
+H1 CI OH 1 109.500 418.400
+CT CI OH 1 109.500 418.400
+CI OH HO 1 108.500 460.240
+
+[ dihedraltypes ]
+;i j k l func phase kd pn
+; LINE(490) CA CA CA OH 4 180.00 4.60240 2 ; new99
+; LINE(491) H5 O C OH 4 180.00 4.60240 2 ; new99
+; LINE(492) H5 O C OS 4 180.00 4.60240 2 ; new99
+; LINE(493) CM CT CM HA 4 180.00 4.60240 2 ; new99
+; LINE(494) CA CA CA Br 4 180.00 4.60240 2 ; new99
+; LINE(495) CM H4 C O 4 180.00 4.60240 2 ; new99
+; LINE(496) C CT N H 4 180.00 4.60240 2 ; new99
+; LINE(497) C CT N O 4 180.00 4.60240 2 ; new99
+; LINE(498) CB CK N* CT 4 180.00 4.18400 2 ;
+; LINE(499) CK CB N* CT 4 180.00 4.18400 2 ;
+; LINE(500) C CM N* CT 4 180.00 4.18400 2 ; dac guess, 9/94
+; LINE(501) CT N* C CM 4 180.00 4.18400 2 ;
+; LINE(502) CM C CM CT 4 180.00 4.60240 2 ;
+; LINE(503) CT O C OH 4 180.00 43.93200 2 ;
+; LINE(504) NA CV CC CT 4 180.00 4.60240 2 ;
+; LINE(505) NB CW CC CT 4 180.00 4.60240 2 ;
+; LINE(506) NA CW CC CT 4 180.00 4.60240 2 ;
+; LINE(507) CW CB C* CT 4 180.00 4.60240 2 ;
+; LINE(508) CA CA CA CT 4 180.00 4.60240 2 ;
+; LINE(509) C CM CM CT 4 180.00 4.60240 2 ; dac guess, 9/94
+; LINE(510) NC CM CA N2 4 180.00 4.60240 2 ; dac guess, 9/94
+; LINE(511) CB NC CA N2 4 180.00 4.60240 2 ; dac, 10/94
+; LINE(512) NA NC CA N2 4 180.00 4.60240 2 ; dac, 10/94
+; LINE(513) CA CA C OH 4 180.00 4.60240 2 ;
+; LINE(514) CT CV CC NA 4 180.00 4.60240 2 ;
+; LINE(515) CT CW CC NB 4 180.00 4.60240 2 ;
+; LINE(516) CT CW CC NA 4 180.00 4.60240 2 ;
+; LINE(517) CB CT C* CW 4 180.00 4.60240 2 ;
+; LINE(518) CM N2 CA NC 4 180.00 4.60240 2 ;
+; LINE(519) CB N2 CA NC 4 180.00 4.60240 2 ;
+; LINE(520) N2 NA CA NC 4 180.00 4.60240 2 ;
+; LINE(521) N N C O 4 180.00 43.93200 2 ; urea
+; LINE(522) X O2 C O2 4 180.00 43.93200 2 ; JCC,7,(1986),230
+; LINE(523) X N2 CA N2 4 180.00 43.93200 2 ; JCC,7,(1986),230
+; LINE(524) X CT N CT 4 180.00 4.18400 2 ; JCC,7,(1986),230
+; LINE(525) X X C O 4 180.00 43.93200 2 ; JCC,7,(1986),230
+; LINE(526) X X N H 4 180.00 4.18400 2 ; JCC,7,(1986),230
+; LINE(527) X X N2 H 4 180.00 4.18400 2 ; JCC,7,(1986),230
+; LINE(528) X X NA H 4 180.00 4.18400 2 ; JCC,7,(1986),230
+; LINE(529) X X CA HA 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
+; LINE(530) X X CW H4 4 180.00 4.60240 2 ;
+; LINE(531) X X CR H5 4 180.00 4.60240 2 ;
+; LINE(532) X X CV H4 4 180.00 4.60240 2 ;
+; LINE(533) X X CQ H5 4 180.00 4.60240 2 ;
+; LINE(534) X X CK H5 4 180.00 4.60240 2 ;
+; LINE(535) X X CM H4 4 180.00 4.60240 2 ;
+; LINE(536) X X CM HA 4 180.00 4.60240 2 ;
+; LINE(537) X X CA H4 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
+; LINE(538) X X CA H5 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
+
+
+[ dihedraltypes ]
+;i j k l func
+;
+; New dihedrals for C5' in DNA/RNA
+;
+; LINE(546) CT OS CT CI 9 0.0 1.60247 3
+; LINE(547) CT OS CT CI 9 180.0 0.41840 2
+; LINE(548) H1 CI CT OS 9 0.0 1.04600 1
+; LINE(549) H1 CI CT OH 9 0.0 1.04600 1
+; LINE(550) H1 CT CI OS 9 0.0 1.04600 1
+; LINE(551) H1 CT CI OH 9 0.0 1.04600 1
+; LINE(552) CI CT CT CT 9 0.0 0.75312 3
+; LINE(553) CI CT CT CT 9 180.0 1.04600 2
+; LINE(554) CI CT CT CT 9 180.0 0.83680 1
+;
+; LINE(556) OS P OS CI 9 31.795 0.774797 1 ; alpha (6DP after conversion, as 6DP given in paper)
+; LINE(557) OS P OS CI 9 351.9596 5.257326 2 ; alpha
+; LINE(558) OS P OS CI 9 357.24748 1.484726 3 ; alpha
+; LINE(559) OH P OS CI 9 31.795 0.774797 1 ; alpha
+; LINE(560) OH P OS CI 9 351.9596 5.257326 2 ; alpha
+; LINE(561) OH P OS CI 9 357.24748 1.484726 3 ; alpha
+; LINE(562) CT CT CI OS 9 190.97653 4.928919 1 ; gamma
+; LINE(563) CT CT CI OS 9 295.63279 0.385355 2 ; gamma
+; LINE(564) CT CT CI OS 9 348.09535 4.028481 3 ; gamma
+; LINE(565) CT CT CI OH 9 190.97653 4.928919 1 ; gamma
+; LINE(566) CT CT CI OH 9 295.63279 0.385355 2 ; gamma
+; LINE(567) CT CT CI OH 9 348.09535 4.028481 3 ; gamma
+;
+; LINE(569) X CI OS X 9 0.0 1.60387 3
+; LINE(570) X CI OH X 9 0.0 0.69733 3
+; LINE(571) X CI CT X 9 0.0 0.65084 3
+;
+; Back to normal dihedrals
+;
+; LINE(575) CT CT OS CT 9 0.0 1.60247 3 ;
+; LINE(576) CT CT OS CT 9 180.0 0.41840 2 ;
+; LINE(577) C N CT C 9 0.0 1.12968 2 ; new for 99sb
+; LINE(578) C N CT C 9 0.0 1.75728 3 ; new for 99sb
+; LINE(579) N CT C N 9 180.0 1.88280 1 ; new for 99sb
+; LINE(580) N CT C N 9 180.0 6.61072 2 ; new for 99sb
+; LINE(581) N CT C N 9 180.0 2.30120 3 ; new for 99sb
+; LINE(582) CT CT N C 9 0.0 8.36800 1 ; new for 99sb
+; LINE(583) CT CT N C 9 0.0 8.36800 2 ; new for 99sb
+; LINE(584) CT CT N C 9 0.0 1.67360 3 ; new for 99sb
+; LINE(585) CT CT C N 9 0.0 0.83680 1 ; new for 99sb
+; LINE(586) CT CT C N 9 0.0 0.83680 2 ; new for 99sb
+; LINE(587) CT CT C N 9 0.0 1.67360 3 ; new for 99sb
+; LINE(588) H N C O 9 180.0 10.46000 2 ; JCC,7,(1986),230
+; LINE(589) H N C O 9 0.0 8.36800 1 ; J.C.cistrans-NMA DE
+; LINE(590) CT S S CT 9 0.0 14.64400 2 ; JCC,7,(1986),230
+; LINE(591) CT S S CT 9 0.0 2.51040 3 ; JCC,7,(1986),230
+; LINE(592) OS CT CT OS 9 0.0 0.60250 3 ; parm98, TC,PC,PAK
+; LINE(593) OS CT CT OS 9 0.0 4.91620 2 ; Piotr et al.
+; LINE(594) OS CT CT OH 9 0.0 0.60250 3 ; parm98, TC,PC,PAK
+; LINE(595) OS CT CT OH 9 0.0 4.91620 2 ; parm98, TC,PC,PAK
+; LINE(596) OH CT CT OH 9 0.0 0.60250 3 ; parm98, TC,PC,PAK
+; LINE(597) OH CT CT OH 9 0.0 4.91620 2 ; parm98, TC,PC,PAK
+; LINE(598) OH P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230
+; LINE(599) OH P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2
+; LINE(600) OS P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230
+; LINE(601) OS P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2
+; LINE(602) OS CT N* CK 9 0.0 10.46000 1 ; parm98, TC,PC,PAK
+; LINE(603) OS CT N* CM 9 0.0 10.46000 1 ; parm98, TC,PC,PAK
+; LINE(604) H1 CT C O 9 0.0 3.34720 1 ; Junmei et al, 1999
+; LINE(605) H1 CT C O 9 180.0 0.33472 3 ; Junmei et al, 1999
+; LINE(606) HC CT C O 9 0.0 3.34720 1 ; Junmei et al, 1999
+; LINE(607) HC CT C O 9 180.0 0.33472 3 ; Junmei et al, 1999
+; LINE(608) HC CT CT HC 9 0.0 0.62760 3 ; Junmei et al, 1999
+; LINE(609) HC CT CT CT 9 0.0 0.66944 3 ; Junmei et al, 1999
+; LINE(610) HC CT CM CM 9 180.0 1.58992 3 ; Junmei et al, 1999
+; LINE(611) HC CT CM CM 9 0.0 4.81160 1 ; Junmei et al, 1999
+; LINE(612) HO OH CT CT 9 0.0 0.66944 3 ; Junmei et al, 1999
+; LINE(613) HO OH CT CT 9 0.0 1.04600 1 ; Junmei et al, 1999
+; LINE(614) HO OH C O 9 180.0 9.62320 2 ; Junmei et al, 1999
+; LINE(615) HO OH C O 9 0.0 7.94960 1 ; Junmei et al, 1999
+; LINE(616) CM CM C O 9 180.0 9.10020 2 ; Junmei et al, 1999
+; LINE(617) CM CM C O 9 0.0 1.25520 3 ; Junmei et al, 1999
+; LINE(618) CT CM CM CT 9 180.0 27.82360 2 ; Junmei et al, 1999
+; LINE(619) CT CM CM CT 9 180.0 7.94960 1 ; Junmei et al, 1999
+; LINE(620) CT CT CT CT 9 0.0 0.75312 3 ; Junmei et al, 1999
+; LINE(621) CT CT CT CT 9 180.0 1.04600 2 ; Junmei et al, 1999
+; LINE(622) CT CT CT CT 9 180.0 0.83680 1 ; Junmei et al, 1999
+; LINE(623) CT CT OS C 9 0.0 1.60247 3 ; Junmei et al, 1999
+; LINE(624) CT CT OS C 9 180.0 3.34720 1 ; Junmei et al, 1999
+; LINE(625) CT OS CT OS 9 0.0 0.41840 3 ; Junmei et al, 1999
+; LINE(626) CT OS CT OS 9 180.0 3.55640 2 ; Junmei et al, 1999
+; LINE(627) CT OS CT OS 9 180.0 5.64840 1 ; Junmei et al, 1999
+; LINE(628) O C OS CT 9 180.0 11.29680 2 ; Junmei et al, 1999
+; LINE(629) O C OS CT 9 180.0 5.85760 1 ; Junmei et al, 1999
+; LINE(630) F CT CT F 9 180.0 5.02080 1 ; Junmei et al, 1999
+; LINE(631) Cl CT CT Cl 9 180.0 1.88280 1 ; Junmei et al, 1999
+; LINE(632) Br CT CT Br 9 0.0 0.00000 0 ; Junmei et al, 1999
+; LINE(633) H1 CT CT OS 9 0.0 1.04600 1 ; Junmei et al, 1999
+; LINE(634) H1 CT CT OH 9 0.0 1.04600 1 ; Junmei et al, 1999
+; LINE(635) H1 CT CT F 9 0.0 0.79496 1 ; Junmei et al, 1999
+; LINE(636) H1 CT CT Cl 9 0.0 1.04600 1 ; Junmei et al, 1999
+; LINE(637) H1 CT CT Br 9 0.0 2.30120 1 ; Junmei et al, 1999
+; LINE(638) HC CT CT OS 9 0.0 1.04600 1 ; Junmei et al, 1999
+; LINE(639) HC CT CT OH 9 0.0 1.04600 1 ; Junmei et al, 1999
+; LINE(640) HC CT CT F 9 0.0 0.79496 1 ; Junmei et al, 1999
+; LINE(641) HC CT CT Cl 9 0.0 1.04600 1 ; Junmei et al, 1999
+; LINE(642) HC CT CT Br 9 0.0 2.30120 1 ; Junmei et al, 1999
+; LINE(643) CT OS CT N* 9 0.0 1.60247 3 ; parm98.dat, TC,PC,PAK
+; LINE(644) CT OS CT N* 9 0.0 2.71960 2 ; Piotr et al.
+; LINE(645) X C C X 9 180.0 15.16700 2 ; Junmei et al, 1999
+; LINE(646) X C O X 9 180.0 11.71520 2 ; Junmei et al, 1999
+; LINE(647) X C OS X 9 180.0 11.29680 2 ; Junmei et al, 1999
+; LINE(648) X CA OH X 9 180.0 3.76560 2 ; Junmei et al, 99
+; LINE(649) X CM OS X 9 180.0 4.39320 2 ; Junmei et al, 1999
+; LINE(650) X C CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6
+; LINE(651) X C CB X 9 180.0 12.55200 2 ; intrpol.bsd.on C6H6
+; LINE(652) X C CM X 9 180.0 9.10020 2 ; intrpol.bsd.on C6H6
+; LINE(653) X C N* X 9 180.0 6.06680 2 ; JCC,7,(1986),230
+; LINE(654) X C NA X 9 180.0 5.64840 2 ; JCC,7,(1986),230
+; LINE(655) X C NC X 9 180.0 16.73600 2 ; JCC,7,(1986),230
+; LINE(656) X C OH X 9 180.0 9.62320 2 ; Junmei et al, 1999
+; LINE(657) X C CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(658) X CA CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6
+; LINE(659) X CA CB X 9 180.0 14.64400 2 ; intrpol.bsd.on C6H6
+; LINE(660) X CA CM X 9 180.0 10.66920 2 ; intrpol.bsd.on C6H6
+; LINE(661) X CA CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(662) X CA N2 X 9 180.0 10.04160 2 ; reinterpolated 93'
+; LINE(663) X CA NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230
+; LINE(664) X CA NC X 9 180.0 20.08320 2 ; JCC,7,(1986),230
+; LINE(665) X CB CB X 9 180.0 22.80280 2 ; intrpol.bsd.on C6H6
+; LINE(666) X CB N* X 9 180.0 6.90360 2 ; JCC,7,(1986),230
+; LINE(667) X CB NB X 9 180.0 10.66920 2 ; JCC,7,(1986),230
+; LINE(668) X CB NC X 9 180.0 17.36360 2 ; JCC,7,(1986),230
+; LINE(669) X CK N* X 9 180.0 7.11280 2 ; JCC,7,(1986),230
+; LINE(670) X CK NB X 9 180.0 41.84000 2 ; JCC,7,(1986),230
+; LINE(671) X CM CM X 9 180.0 27.82360 2 ; intrpol.bsd.on C6H6
+; LINE(672) X CM CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(673) X CM N* X 9 180.0 7.74040 2 ; JCC,7,(1986),230
+; LINE(674) X CQ NC X 9 180.0 28.45120 2 ; JCC,7,(1986),230
+; LINE(675) X CT CT X 9 0.0 0.65084 3 ; JCC,7,(1986),230
+; LINE(676) X CT N X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(677) X CT N* X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(678) X CT N2 X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(679) X CT OH X 9 0.0 0.69733 3 ; JCC,7,(1986),230
+; LINE(680) X CT OS X 9 0.0 1.60387 3 ; JCC,7,(1986),230
+; LINE(681) X OH P X 9 0.0 1.04600 3 ; JCC,7,(1986),230
+; LINE(682) X OS P X 9 0.0 1.04600 3 ; JCC,7,(1986),230
+; LINE(683) X C N X 9 180.0 10.46000 2 ; AA,NMA
+; LINE(684) X CT N3 X 9 0.0 0.65084 3 ; JCC,7,(1986),230
+; LINE(685) X CT S X 9 0.0 1.39467 3 ; JCC,7,(1986),230
+; LINE(686) X CT SH X 9 0.0 1.04600 3 ; JCC,7,(1986),230
+; LINE(687) X C* CB X 9 180.0 7.00820 2 ; intrpol.bsd.onC6H6aa
+; LINE(688) X C* CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(689) X C* CW X 9 180.0 27.30060 2 ; intrpol.bsd.on C6H6
+; LINE(690) X CA CN X 9 180.0 15.16700 2 ; reinterpolated 93'
+; LINE(691) X CB CN X 9 180.0 12.55200 2 ; reinterpolated 93'
+; LINE(692) X CC CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+; LINE(693) X CC CV X 9 180.0 21.54760 2 ; intrpol.bsd.on C6H6
+; LINE(694) X CC CW X 9 180.0 22.48900 2 ; intrpol.bsd.on C6H6
+; LINE(695) X CC NA X 9 180.0 5.85760 2 ; JCC,7,(1986),230
+; LINE(696) X CC NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230
+; LINE(697) X CN NA X 9 180.0 6.38060 2 ; reinterpolated 93'
+; LINE(698) X CR NA X 9 180.0 9.72780 2 ; JCC,7,(1986),230
+; LINE(699) X CR NB X 9 180.0 20.92000 2 ; JCC,7,(1986),230
+; LINE(700) X CV NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230
+; LINE(701) X CW NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230
+[ implicit_genborn_params ]
+
+; atype sar st pi gbr hct
+;Br 0.1 1 1 0.125 0.85 ; H
+C 0.172 1 1.554 0.1875 0.72 ; C
+CA 0.18 1 1.037 0.1875 0.72 ; C
+CB 0.172 0.012 1.554 0.1875 0.72 ; C
+CC 0.172 1 1.554 0.1875 0.72 ; C
+CN 0.172 0.012 1.554 0.1875 0.72 ; C
+CR 0.18 1 1.073 0.1875 0.72 ; C
+CT 0.18 1 1.276 0.190 0.72 ; C
+CV 0.18 1 1.073 0.1875 0.72 ; C
+CW 0.18 1 1.073 0.1875 0.72 ; C
+C* 0.172 0.012 1.554 0.1875 0.72 ; C
+H 0.1 1 1 0.115 0.85 ; H
+HC 0.1 1 1 0.125 0.85 ; H
+H1 0.1 1 1 0.125 0.85 ; H
+HA 0.1 1 1 0.125 0.85 ; H
+H4 0.1 1 1 0.115 0.85 ; H
+H5 0.1 1 1 0.125 0.85 ; H
+HO 0.1 1 1 0.105 0.85 ; H
+HS 0.1 1 1 0.125 0.85 ; H
+HP 0.1 1 1 0.125 0.85 ; H
+N 0.155 1 1.028 0.17063 0.79 ; N
+NA 0.155 1 1.028 0.17063 0.79 ; N
+NB 0.155 1 1.215 0.17063 0.79 ; N
+N2 0.16 1 1.215 0.17063 0.79 ; N
+N3 0.16 1 1.215 0.1625 0.79 ; N
+O 0.15 1 0.926 0.148 0.85 ; O
+OH 0.152 1 1.080 0.1535 0.85 ; O
+O2 0.17 1 0.922 0.148 0.85 ; O
+S 0.18 1 1.121 0.1775 0.96 ; S
+SH 0.18 1 1.121 0.1775 0.96 ; S
+
+; masscenters for vsites do not have gbsa parameters
+
+MNH3 0 0 0 0 0
+MCH3 0 0 0 0 0
+
+
+
+[ moleculetype ]
+; Name nrexcl
+RNA_chain_B 3
+
+[ atoms ]
+; nr type resnr residue atom cgnr charge mass typeB chargeB massB
+; residue 31 RG5 rtp RG5 q -0.3
+ 1 OH 31 RG5 O5' 1 -0.6223 16
+ 2 HO 31 RG5 H5T 2 0.4295 1.008
+ 3 CI 31 RG5 C5' 3 0.0558 12.01
+ 4 H1 31 RG5 H5'1 4 0.0679 1.008
+ 5 H1 31 RG5 H5'2 5 0.0679 1.008
+ 6 CT 31 RG5 C4' 6 0.1065 12.01
+ 7 H1 31 RG5 H4' 7 0.1174 1.008
+ 8 OS 31 RG5 O4' 8 -0.3548 16
+ 9 CT 31 RG5 C1' 9 0.0191 12.01
+ 10 H2 31 RG5 H1' 10 0.2006 1.008
+ 11 N* 31 RG5 N9 11 0.0492 14.01
+ 12 CK 31 RG5 C8 12 0.1374 12.01
+ 13 H5 31 RG5 H8 13 0.164 1.008
+ 14 NB 31 RG5 N7 14 -0.5709 14.01
+ 15 CB 31 RG5 C5 15 0.1744 12.01
+ 16 C 31 RG5 C6 16 0.477 12.01
+ 17 O 31 RG5 O6 17 -0.5597 16
+ 18 NA 31 RG5 N1 18 -0.4787 14.01
+ 19 H 31 RG5 H1 19 0.3424 1.008
+ 20 CA 31 RG5 C2 20 0.7657 12.01
+ 21 N2 31 RG5 N2 21 -0.9672 14.01
+ 22 H 31 RG5 H21 22 0.4364 1.008
+ 23 H 31 RG5 H22 23 0.4364 1.008
+ 24 NC 31 RG5 N3 24 -0.6323 14.01
+ 25 CB 31 RG5 C4 25 0.1222 12.01
+ 26 CT 31 RG5 C3' 26 0.2022 12.01
+ 27 H1 31 RG5 H3' 27 0.0615 1.008
+ 28 CT 31 RG5 C2' 28 0.067 12.01
+ 29 H1 31 RG5 H2'1 29 0.0972 1.008
+ 30 OH 31 RG5 O2' 30 -0.6139 16
+ 31 HO 31 RG5 HO'2 31 0.4186 1.008
+ 32 OS 31 RG5 O3' 32 -0.5246 16
+; residue 32 RC rtp RC q -1.0
+ 33 P 32 RC P 33 1.1662 30.97
+ 34 O2 32 RC O1P 34 -0.776 16
+ 35 O2 32 RC O2P 35 -0.776 16
+ 36 OS 32 RC O5' 36 -0.4989 16
+ 37 CI 32 RC C5' 37 0.0558 12.01
+ 38 H1 32 RC H5'1 38 0.0679 1.008
+ 39 H1 32 RC H5'2 39 0.0679 1.008
+ 40 CT 32 RC C4' 40 0.1065 12.01
+ 41 H1 32 RC H4' 41 0.1174 1.008
+ 42 OS 32 RC O4' 42 -0.3548 16
+ 43 CT 32 RC C1' 43 0.0066 12.01
+ 44 H2 32 RC H1' 44 0.2029 1.008
+ 45 N* 32 RC N1 45 -0.0484 14.01
+ 46 CM 32 RC C6 46 0.0053 12.01
+ 47 H4 32 RC H6 47 0.1958 1.008
+ 48 CM 32 RC C5 48 -0.5215 12.01
+ 49 HA 32 RC H5 49 0.1928 1.008
+ 50 CA 32 RC C4 50 0.8185 12.01
+ 51 N2 32 RC N4 51 -0.953 14.01
+ 52 H 32 RC H41 52 0.4234 1.008
+ 53 H 32 RC H42 53 0.4234 1.008
+ 54 NC 32 RC N3 54 -0.7584 14.01
+ 55 C 32 RC C2 55 0.7538 12.01
+ 56 O 32 RC O2 56 -0.6252 16
+ 57 CT 32 RC C3' 57 0.2022 12.01
+ 58 H1 32 RC H3' 58 0.0615 1.008
+ 59 CT 32 RC C2' 59 0.067 12.01
+ 60 H1 32 RC H2'1 60 0.0972 1.008
+ 61 OH 32 RC O2' 61 -0.6139 16
+ 62 HO 32 RC HO'2 62 0.4186 1.008
+ 63 OS 32 RC O3' 63 -0.5246 16
+; residue 33 RU rtp RU q -1.0
+ 64 P 33 RU P 64 1.1662 30.97
+ 65 O2 33 RU O1P 65 -0.776 16
+ 66 O2 33 RU O2P 66 -0.776 16
+67 OS_ 33 RU O5' 67 -0.352776 16 ; qtot -2.193
+68 CI_ 33 RU C5' 68 0.0394566 12.01 ; qtot -2.137
+69 H1_ 33 RU H5'1 69 0.0480126 1.008 ; qtot -2.069
+70 H1_ 33 RU H5'2 70 0.0480126 1.008 ; qtot -2.001
+71 CT_ 33 RU C4' 71 0.0753069 12.01 ; qtot -1.895
+72 H1_ 33 RU H4' 72 0.0830143 1.008 ; qtot -1.777
+73 OS_ 33 RU O4' 73 -0.250881 16 ; qtot -2.132
+74 CT_ 33 RU C1' 74 0.047659 12.01 ; qtot -2.065
+75 H2_ 33 RU H1' 75 0.128976 1.008 ; qtot -1.882
+76 N*_ 33 RU N1 76 0.0295571 14.01 ; qtot -1.84
+77 CM_ 33 RU C6 77 -0.0796202 12.01 ; qtot -1.953
+78 H4_ 33 RU H6 78 0.154715 1.008 ; qtot -1.734
+79 CM_ 33 RU C5 79 -0.257033 12.01 ; qtot -2.098
+80 HA_ 33 RU H5 80 0.128057 1.008 ; qtot -1.917
+81 C_ 33 RU C4 81 0.42087 12.01 ; qtot -1.321
+82 O_ 33 RU O4 82 -0.407364 16 ; qtot -1.898
+83 NA_ 33 RU N3 83 -0.250952 14.01 ; qtot -2.252
+84 H_ 33 RU H3 84 0.223021 1.008 ; qtot -1.937
+85 C_ 33 RU C2 85 0.331421 12.01 ; qtot -1.468
+86 O_ 33 RU O2 86 -0.387282 16 ; qtot -2.016
+87 CT_ 33 RU C3' 87 0.142977 12.01 ; qtot -1.814
+88 H1_ 33 RU H3' 88 0.0434871 1.008 ; qtot -1.752
+89 CT_ 33 RU C2' 89 0.0473762 12.01 ; qtot -1.685
+90 H1_ 33 RU H2'1 90 0.0687308 1.008 ; qtot -1.588
+91 OH_ 33 RU O2' 91 -0.434093 16 ; qtot -2.202
+92 HO_ 33 RU HO'2 92 0.295995 1.008 ; qtot -1.783
+93 OS_ 33 RU O3' 93 -0.370948 16 ; qtot -2.308
+; residue 34 RU rtp RU q -1.0
+94 P_ 34 RU P 94 0.824628 30.97 ; qtot -1.142
+95 O2_ 34 RU O1P 95 -0.548715 16 ; qtot -1.918
+96 O2_ 34 RU O2P 96 -0.548715 16 ; qtot -2.694
+97 OS_ 34 RU O5' 97 -0.352776 16 ; qtot -3.193
+98 CI_ 34 RU C5' 98 0.0394566 12.01 ; qtot -3.137
+99 H1_ 34 RU H5'1 99 0.0480126 1.008 ; qtot -3.069
+100 H1_ 34 RU H5'2 100 0.0480126 1.008 ; qtot -3.001
+101 CT_ 34 RU C4' 101 0.0753069 12.01 ; qtot -2.895
+102 H1_ 34 RU H4' 102 0.0830143 1.008 ; qtot -2.777
+103 OS_ 34 RU O4' 103 -0.250881 16 ; qtot -3.132
+104 CT_ 34 RU C1' 104 0.047659 12.01 ; qtot -3.065
+105 H2_ 34 RU H1' 105 0.128976 1.008 ; qtot -2.882
+106 N*_ 34 RU N1 106 0.0295571 14.01 ; qtot -2.84
+107 CM_ 34 RU C6 107 -0.0796202 12.01 ; qtot -2.953
+108 H4_ 34 RU H6 108 0.154715 1.008 ; qtot -2.734
+109 CM_ 34 RU C5 109 -0.257033 12.01 ; qtot -3.098
+110 HA_ 34 RU H5 110 0.128057 1.008 ; qtot -2.917
+111 C_ 34 RU C4 111 0.42087 12.01 ; qtot -2.322
+112 O_ 34 RU O4 112 -0.407364 16 ; qtot -2.898
+113 NA_ 34 RU N3 113 -0.250952 14.01 ; qtot -3.253
+114 H_ 34 RU H3 114 0.223021 1.008 ; qtot -2.937
+115 C_ 34 RU C2 115 0.331421 12.01 ; qtot -2.468
+116 O_ 34 RU O2 116 -0.387282 16 ; qtot -3.016
+117 CT_ 34 RU C3' 117 0.142977 12.01 ; qtot -2.814
+118 H1_ 34 RU H3' 118 0.0434871 1.008 ; qtot -2.752
+119 CT_ 34 RU C2' 119 0.0473762 12.01 ; qtot -2.685
+120 H1_ 34 RU H2'1 120 0.0687308 1.008 ; qtot -2.588
+121 OH_ 34 RU O2' 121 -0.434093 16 ; qtot -3.202
+122 HO_ 34 RU HO'2 122 0.295995 1.008 ; qtot -2.784
+123 OS_ 34 RU O3' 123 -0.370948 16 ; qtot -3.308
+; residue 35 RC rtp RC q -1.0
+124 P_ 35 RC P 124 0.824628 30.97 ; qtot -2.142
+125 O2_ 35 RC O1P 125 -0.548715 16 ; qtot -2.918
+126 O2_ 35 RC O2P 126 -0.548715 16 ; qtot -3.694
+127 OS_ 35 RC O5' 127 -0.352776 16 ; qtot -4.193
+128 CI_ 35 RC C5' 128 0.0394566 12.01 ; qtot -4.137
+129 H1_ 35 RC H5'1 129 0.0480126 1.008 ; qtot -4.069
+130 H1_ 35 RC H5'2 130 0.0480126 1.008 ; qtot -4.001
+131 CT_ 35 RC C4' 131 0.0753069 12.01 ; qtot -3.895
+132 H1_ 35 RC H4' 132 0.0830143 1.008 ; qtot -3.777
+133 OS_ 35 RC O4' 133 -0.250881 16 ; qtot -4.132
+134 CT_ 35 RC C1' 134 0.0046669 12.01 ; qtot -4.126
+135 H2_ 35 RC H1' 135 0.143472 1.008 ; qtot -3.923
+136 N*_ 35 RC N1 136 -0.034224 14.01 ; qtot -3.971
+137 CM_ 35 RC C6 137 0.00374767 12.01 ; qtot -3.966
+138 H4_ 35 RC H6 138 0.138452 1.008 ; qtot -3.77
+139 CM_ 35 RC C5 139 -0.368756 12.01 ; qtot -4.291
+140 HA_ 35 RC H5 140 0.13633 1.008 ; qtot -4.099
+141 CA_ 35 RC C4 141 0.578767 12.01 ; qtot -3.28
+142 N2_ 35 RC N4 142 -0.673873 14.01 ; qtot -4.233
+143 H_ 35 RC H41 143 0.299389 1.008 ; qtot -3.81
+144 H_ 35 RC H42 144 0.299389 1.008 ; qtot -3.386
+145 NC_ 35 RC N3 145 -0.53627 14.01 ; qtot -4.145
+146 C_ 35 RC C2 146 0.533017 12.01 ; qtot -3.391
+147 O_ 35 RC O2 147 -0.442083 16 ; qtot -4.016
+148 CT_ 35 RC C3' 148 0.142977 12.01 ; qtot -3.814
+149 H1_ 35 RC H3' 149 0.0434871 1.008 ; qtot -3.752
+150 CT_ 35 RC C2' 150 0.0473762 12.01 ; qtot -3.685
+151 H1_ 35 RC H2'1 151 0.0687308 1.008 ; qtot -3.588
+152 OH_ 35 RC O2' 152 -0.434093 16 ; qtot -4.202
+153 HO_ 35 RC HO'2 153 0.295995 1.008 ; qtot -3.784
+154 OS_ 35 RC O3' 154 -0.370948 16 ; qtot -4.308
+; residue 36 RG rtp RG q -1.0
+155 P_ 36 RG P 155 0.824628 30.97 ; qtot -3.142
+156 O2_ 36 RG O1P 156 -0.548715 16 ; qtot -3.918
+157 O2_ 36 RG O2P 157 -0.548715 16 ; qtot -4.694
+158 OS_ 36 RG O5' 158 -0.352776 16 ; qtot -5.193
+159 CI_ 36 RG C5' 159 0.0394566 12.01 ; qtot -5.137
+160 H1_ 36 RG H5'1 160 0.0480126 1.008 ; qtot -5.069
+161 H1_ 36 RG H5'2 161 0.0480126 1.008 ; qtot -5.001
+162 CT_ 36 RG C4' 162 0.0753069 12.01 ; qtot -4.895
+163 H1_ 36 RG H4' 163 0.0830143 1.008 ; qtot -4.777
+164 OS_ 36 RG O4' 164 -0.250881 16 ; qtot -5.132
+165 CT_ 36 RG C1' 165 0.0135057 12.01 ; qtot -5.113
+166 H2_ 36 RG H1' 166 0.141846 1.008 ; qtot -4.912
+167 N*_ 36 RG N9 167 0.0347897 14.01 ; qtot -4.863
+168 CK_ 36 RG C8 168 0.0971565 12.01 ; qtot -4.726
+169 H5_ 36 RG H8 169 0.115966 1.008 ; qtot -4.562
+170 NB_ 36 RG N7 170 -0.403687 14.01 ; qtot -5.133
+171 CB_ 36 RG C5 171 0.123319 12.01 ; qtot -4.958
+172 C_ 36 RG C6 172 0.33729 12.01 ; qtot -4.481
+173 O_ 36 RG O6 173 -0.395768 16 ; qtot -5.041
+174 NA_ 36 RG N1 174 -0.338492 14.01 ; qtot -5.52
+175 H_ 36 RG H1 175 0.242113 1.008 ; qtot -5.177
+176 CA_ 36 RG C2 176 0.541432 12.01 ; qtot -4.412
+177 N2_ 36 RG N2 177 -0.683914 14.01 ; qtot -5.379
+178 H_ 36 RG H21 178 0.308581 1.008 ; qtot -4.942
+179 H_ 36 RG H22 179 0.308581 1.008 ; qtot -4.506
+180 NC_ 36 RG N3 180 -0.447104 14.01 ; qtot -5.138
+181 CB_ 36 RG C4 181 0.0864084 12.01 ; qtot -5.016
+182 CT_ 36 RG C3' 182 0.142977 12.01 ; qtot -4.814
+183 H1_ 36 RG H3' 183 0.0434871 1.008 ; qtot -4.752
+184 CT_ 36 RG C2' 184 0.0473762 12.01 ; qtot -4.685
+185 H1_ 36 RG H2'1 185 0.0687308 1.008 ; qtot -4.588
+186 OH_ 36 RG O2' 186 -0.434093 16 ; qtot -5.202
+187 HO_ 36 RG HO'2 187 0.295995 1.008 ; qtot -4.784
+188 OS_ 36 RG O3' 188 -0.370948 16 ; qtot -5.308
+; residue 37 RG rtp RG q -1.0
+ 189 P 37 RG P 189 1.1662 30.97
+ 190 O2 37 RG O1P 190 -0.776 16
+ 191 O2 37 RG O2P 191 -0.776 16
+ 192 OS 37 RG O5' 192 -0.4989 16
+ 193 CI 37 RG C5' 193 0.0558 12.01
+ 194 H1 37 RG H5'1 194 0.0679 1.008
+ 195 H1 37 RG H5'2 195 0.0679 1.008
+ 196 CT 37 RG C4' 196 0.1065 12.01
+ 197 H1 37 RG H4' 197 0.1174 1.008
+ 198 OS 37 RG O4' 198 -0.3548 16
+ 199 CT 37 RG C1' 199 0.0191 12.01
+ 200 H2 37 RG H1' 200 0.2006 1.008
+ 201 N* 37 RG N9 201 0.0492 14.01
+ 202 CK 37 RG C8 202 0.1374 12.01
+ 203 H5 37 RG H8 203 0.164 1.008
+ 204 NB 37 RG N7 204 -0.5709 14.01
+ 205 CB 37 RG C5 205 0.1744 12.01
+ 206 C 37 RG C6 206 0.477 12.01
+ 207 O 37 RG O6 207 -0.5597 16
+ 208 NA 37 RG N1 208 -0.4787 14.01
+ 209 H 37 RG H1 209 0.3424 1.008
+ 210 CA 37 RG C2 210 0.7657 12.01
+ 211 N2 37 RG N2 211 -0.9672 14.01
+ 212 H 37 RG H21 212 0.4364 1.008
+ 213 H 37 RG H22 213 0.4364 1.008
+ 214 NC 37 RG N3 214 -0.6323 14.01
+ 215 CB 37 RG C4 215 0.1222 12.01
+ 216 CT 37 RG C3' 216 0.2022 12.01
+ 217 H1 37 RG H3' 217 0.0615 1.008
+ 218 CT 37 RG C2' 218 0.067 12.01
+ 219 H1 37 RG H2'1 219 0.0972 1.008
+ 220 OH 37 RG O2' 220 -0.6139 16
+ 221 HO 37 RG HO'2 221 0.4186 1.008
+ 222 OS 37 RG O3' 222 -0.5246 16
+; residue 38 RC3 rtp RC3 q -0.7
+ 223 P 38 RC3 P 223 1.1662 30.97
+ 224 O2 38 RC3 O1P 224 -0.776 16
+ 225 O2 38 RC3 O2P 225 -0.776 16
+ 226 OS 38 RC3 O5' 226 -0.4989 16
+ 227 CI 38 RC3 C5' 227 0.0558 12.01
+ 228 H1 38 RC3 H5'1 228 0.0679 1.008
+ 229 H1 38 RC3 H5'2 229 0.0679 1.008
+ 230 CT 38 RC3 C4' 230 0.1065 12.01
+ 231 H1 38 RC3 H4' 231 0.1174 1.008
+ 232 OS 38 RC3 O4' 232 -0.3548 16
+ 233 CT 38 RC3 C1' 233 0.0066 12.01
+ 234 H2 38 RC3 H1' 234 0.2029 1.008
+ 235 N* 38 RC3 N1 235 -0.0484 14.01
+ 236 CM 38 RC3 C6 236 0.0053 12.01
+ 237 H4 38 RC3 H6 237 0.1958 1.008
+ 238 CM 38 RC3 C5 238 -0.5215 12.01
+ 239 HA 38 RC3 H5 239 0.1928 1.008
+ 240 CA 38 RC3 C4 240 0.8185 12.01
+ 241 N2 38 RC3 N4 241 -0.953 14.01
+ 242 H 38 RC3 H41 242 0.4234 1.008
+ 243 H 38 RC3 H42 243 0.4234 1.008
+ 244 NC 38 RC3 N3 244 -0.7584 14.01
+ 245 C 38 RC3 C2 245 0.7538 12.01
+ 246 O 38 RC3 O2 246 -0.6252 16
+ 247 CT 38 RC3 C3' 247 0.2022 12.01
+ 248 H1 38 RC3 H3' 248 0.0615 1.008
+ 249 CT 38 RC3 C2' 249 0.067 12.01
+ 250 H1 38 RC3 H2'1 250 0.0972 1.008
+ 251 OH 38 RC3 O2' 251 -0.6139 16
+ 252 HO 38 RC3 HO'2 252 0.4186 1.008
+ 253 OH 38 RC3 O3' 253 -0.6541 16
+ 254 HO 38 RC3 H3T 254 0.4376 1.008
+
+[ bonds ]
+; ai aj funct c0 c1 c2 c3
+ 1 2 1
+ 1 3 1
+ 3 4 1
+ 3 5 1
+ 3 6 1
+ 6 7 1
+ 6 8 1
+ 6 26 1
+ 8 9 1
+ 9 10 1
+ 9 11 1
+ 9 28 1
+ 11 12 1
+ 11 25 1
+ 12 13 1
+ 12 14 1
+ 14 15 1
+ 15 16 1
+ 15 25 1
+ 16 17 1
+ 16 18 1
+ 18 19 1
+ 18 20 1
+ 20 21 1
+ 20 24 1
+ 21 22 1
+ 21 23 1
+ 24 25 1
+ 26 27 1
+ 26 28 1
+ 26 32 1
+ 28 29 1
+ 28 30 1
+ 30 31 1
+ 32 33 1
+ 33 34 1
+ 33 35 1
+ 33 36 1
+ 36 37 1
+ 37 38 1
+ 37 39 1
+ 37 40 1
+ 40 41 1
+ 40 42 1
+ 40 57 1
+ 42 43 1
+ 43 44 1
+ 43 45 1
+ 43 59 1
+ 45 46 1
+ 45 55 1
+ 46 47 1
+ 46 48 1
+ 48 49 1
+ 48 50 1
+ 50 51 1
+ 50 54 1
+ 51 52 1
+ 51 53 1
+ 54 55 1
+ 55 56 1
+ 57 58 1
+ 57 59 1
+ 57 63 1
+ 59 60 1
+ 59 61 1
+ 61 62 1
+ 63 64 1
+ 64 65 1
+ 64 66 1
+ 64 67 1
+ 67 68 1
+ 68 69 1
+ 68 70 1
+ 68 71 1
+ 71 72 1
+ 71 73 1
+ 71 87 1
+ 73 74 1
+ 74 75 1
+ 74 76 1
+ 74 89 1
+ 76 77 1
+ 76 85 1
+ 77 78 1
+ 77 79 1
+ 79 80 1
+ 79 81 1
+ 81 82 1
+ 81 83 1
+ 83 84 1
+ 83 85 1
+ 85 86 1
+ 87 88 1
+ 87 89 1
+ 87 93 1
+ 89 90 1
+ 89 91 1
+ 91 92 1
+ 93 94 1
+ 94 95 1
+ 94 96 1
+ 94 97 1
+ 97 98 1
+ 98 99 1
+ 98 100 1
+ 98 101 1
+ 101 102 1
+ 101 103 1
+ 101 117 1
+ 103 104 1
+ 104 105 1
+ 104 106 1
+ 104 119 1
+ 106 107 1
+ 106 115 1
+ 107 108 1
+ 107 109 1
+ 109 110 1
+ 109 111 1
+ 111 112 1
+ 111 113 1
+ 113 114 1
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+ 247 249 250 1
+ 247 249 251 1
+ 250 249 251 1
+ 249 251 252 1
+ 247 253 254 1
+
+[ dihedrals ]
+; ai aj ak al funct c0 c1 c2 c3 c4 c5
+; parameters for types HO OH CI H1 at LINE(570)
+2 1 3 4 9 0.0 0.69733 3
+; parameters for types HO OH CI H1 at LINE(570)
+2 1 3 5 9 0.0 0.69733 3
+; parameters for types HO OH CI CT at LINE(570)
+2 1 3 6 9 0.0 0.69733 3
+; parameters for types OH CI CT H1 at LINE(551)
+1 3 6 7 9 0.0 1.046 1
+; parameters for types OH CI CT OS at LINE(571)
+1 3 6 8 9 0.0 0.65084 3
+; parameters for types OH CI CT CT at LINE(565)
+1 3 6 26 9 190.97653 4.928919 1
+1 3 6 26 9 295.63279 0.385355 2
+1 3 6 26 9 348.09535 4.028481 3
+; parameters for types H1 CI CT H1 at LINE(571)
+4 3 6 7 9 0.0 0.65084 3
+; parameters for types H1 CI CT OS at LINE(548)
+4 3 6 8 9 0.0 1.046 1
+; parameters for types H1 CI CT CT at LINE(571)
+4 3 6 26 9 0.0 0.65084 3
+; parameters for types H1 CI CT H1 at LINE(571)
+5 3 6 7 9 0.0 0.65084 3
+; parameters for types H1 CI CT OS at LINE(548)
+5 3 6 8 9 0.0 1.046 1
+; parameters for types H1 CI CT CT at LINE(571)
+5 3 6 26 9 0.0 0.65084 3
+; parameters for types CI CT OS CT at LINE(546)
+3 6 8 9 9 0.0 1.60247 3
+3 6 8 9 9 180.0 0.4184 2
+; parameters for types H1 CT OS CT at LINE(680)
+7 6 8 9 9 0.0 1.60387 3
+; parameters for types CT CT OS CT at LINE(575)
+26 6 8 9 9 0.0 1.60247 3
+26 6 8 9 9 180.0 0.4184 2
+; parameters for types CI CT CT H1 at LINE(675)
+3 6 26 27 9 0.0 0.65084 3
+; parameters for types CI CT CT CT at LINE(552)
+3 6 26 28 9 0.0 0.75312 3
+3 6 26 28 9 180.0 1.046 2
+3 6 26 28 9 180.0 0.8368 1
+; parameters for types CI CT CT OS at LINE(675)
+3 6 26 32 9 0.0 0.65084 3
+; parameters for types H1 CT CT H1 at LINE(675)
+7 6 26 27 9 0.0 0.65084 3
+; parameters for types H1 CT CT CT at LINE(675)
+7 6 26 28 9 0.0 0.65084 3
+; parameters for types H1 CT CT OS at LINE(633)
+7 6 26 32 9 0.0 1.046 1
+; parameters for types OS CT CT H1 at LINE(633)
+8 6 26 27 9 0.0 1.046 1
+; parameters for types OS CT CT CT at LINE(675)
+8 6 26 28 9 0.0 0.65084 3
+; parameters for types OS CT CT OS at LINE(592)
+8 6 26 32 9 0.0 0.6025 3
+8 6 26 32 9 0.0 4.9162 2
+; parameters for types CT OS CT H2 at LINE(680)
+6 8 9 10 9 0.0 1.60387 3
+; parameters for types CT OS CT N* at LINE(643)
+6 8 9 11 9 0.0 1.60247 3
+6 8 9 11 9 0.0 2.7196 2
+; parameters for types CT OS CT CT at LINE(575)
+6 8 9 28 9 0.0 1.60247 3
+6 8 9 28 9 180.0 0.4184 2
+; parameters for types OS CT N* CK at LINE(602)
+8 9 11 12 9 0.0 10.46 1
+; parameters for types OS CT N* CB at LINE(677)
+8 9 11 25 9 0.0 0 0
+; parameters for types H2 CT N* CK at LINE(677)
+10 9 11 12 9 0.0 0 0
+; parameters for types H2 CT N* CB at LINE(677)
+10 9 11 25 9 0.0 0 0
+; parameters for types CT CT N* CK at LINE(677)
+28 9 11 12 9 0.0 0 0
+; parameters for types CT CT N* CB at LINE(677)
+28 9 11 25 9 0.0 0 0
+; parameters for types OS CT CT CT at LINE(675)
+8 9 28 26 9 0.0 0.65084 3
+; parameters for types OS CT CT H1 at LINE(633)
+8 9 28 29 9 0.0 1.046 1
+; parameters for types OS CT CT OH at LINE(594)
+8 9 28 30 9 0.0 0.6025 3
+8 9 28 30 9 0.0 4.9162 2
+; parameters for types H2 CT CT CT at LINE(675)
+10 9 28 26 9 0.0 0.65084 3
+; parameters for types H2 CT CT H1 at LINE(675)
+10 9 28 29 9 0.0 0.65084 3
+; parameters for types H2 CT CT OH at LINE(675)
+10 9 28 30 9 0.0 0.65084 3
+; parameters for types N* CT CT CT at LINE(675)
+11 9 28 26 9 0.0 0.65084 3
+; parameters for types N* CT CT H1 at LINE(675)
+11 9 28 29 9 0.0 0.65084 3
+; parameters for types N* CT CT OH at LINE(675)
+11 9 28 30 9 0.0 0.65084 3
+; parameters for types CT N* CK H5 at LINE(669)
+9 11 12 13 9 180.0 7.1128 2
+; parameters for types CT N* CK NB at LINE(669)
+9 11 12 14 9 180.0 7.1128 2
+; parameters for types CB N* CK H5 at LINE(669)
+25 11 12 13 9 180.0 7.1128 2
+; parameters for types CB N* CK NB at LINE(669)
+25 11 12 14 9 180.0 7.1128 2
+; parameters for types CT N* CB CB at LINE(666)
+9 11 25 15 9 180.0 6.9036 2
+; parameters for types CT N* CB NC at LINE(666)
+9 11 25 24 9 180.0 6.9036 2
+; parameters for types CK N* CB CB at LINE(666)
+12 11 25 15 9 180.0 6.9036 2
+; parameters for types CK N* CB NC at LINE(666)
+12 11 25 24 9 180.0 6.9036 2
+; parameters for types N* CK NB CB at LINE(670)
+11 12 14 15 9 180.0 41.84 2
+; parameters for types H5 CK NB CB at LINE(670)
+13 12 14 15 9 180.0 41.84 2
+; parameters for types CK NB CB C at LINE(667)
+12 14 15 16 9 180.0 10.6692 2
+; parameters for types CK NB CB CB at LINE(667)
+12 14 15 25 9 180.0 10.6692 2
+; parameters for types NB CB C O at LINE(651)
+14 15 16 17 9 180.0 12.552 2
+; parameters for types NB CB C NA at LINE(651)
+14 15 16 18 9 180.0 12.552 2
+; parameters for types CB CB C O at LINE(651)
+25 15 16 17 9 180.0 12.552 2
+; parameters for types CB CB C NA at LINE(651)
+25 15 16 18 9 180.0 12.552 2
+; parameters for types NB CB CB N* at LINE(665)
+14 15 25 11 9 180.0 22.8028 2
+; parameters for types NB CB CB NC at LINE(665)
+14 15 25 24 9 180.0 22.8028 2
+; parameters for types C CB CB N* at LINE(665)
+16 15 25 11 9 180.0 22.8028 2
+; parameters for types C CB CB NC at LINE(665)
+16 15 25 24 9 180.0 22.8028 2
+; parameters for types CB C NA H at LINE(654)
+15 16 18 19 9 180.0 5.6484 2
+; parameters for types CB C NA CA at LINE(654)
+15 16 18 20 9 180.0 5.6484 2
+; parameters for types O C NA H at LINE(654)
+17 16 18 19 9 180.0 5.6484 2
+; parameters for types O C NA CA at LINE(654)
+17 16 18 20 9 180.0 5.6484 2
+; parameters for types C NA CA N2 at LINE(663)
+16 18 20 21 9 180.0 6.276 2
+; parameters for types C NA CA NC at LINE(663)
+16 18 20 24 9 180.0 6.276 2
+; parameters for types H NA CA N2 at LINE(663)
+19 18 20 21 9 180.0 6.276 2
+; parameters for types H NA CA NC at LINE(663)
+19 18 20 24 9 180.0 6.276 2
+; parameters for types NA CA N2 H at LINE(662)
+18 20 21 22 9 180.0 10.0416 2
+; parameters for types NA CA N2 H at LINE(662)
+18 20 21 23 9 180.0 10.0416 2
+; parameters for types NC CA N2 H at LINE(662)
+24 20 21 22 9 180.0 10.0416 2
+; parameters for types NC CA N2 H at LINE(662)
+24 20 21 23 9 180.0 10.0416 2
+; parameters for types NA CA NC CB at LINE(664)
+18 20 24 25 9 180.0 20.0832 2
+; parameters for types N2 CA NC CB at LINE(664)
+21 20 24 25 9 180.0 20.0832 2
+; parameters for types CA NC CB N* at LINE(668)
+20 24 25 11 9 180.0 17.3636 2
+; parameters for types CA NC CB CB at LINE(668)
+20 24 25 15 9 180.0 17.3636 2
+; parameters for types CT CT CT CT at LINE(620)
+6 26 28 9 9 0.0 0.75312 3
+6 26 28 9 9 180.0 1.046 2
+6 26 28 9 9 180.0 0.8368 1
+; parameters for types CT CT CT H1 at LINE(675)
+6 26 28 29 9 0.0 0.65084 3
+; parameters for types CT CT CT OH at LINE(675)
+6 26 28 30 9 0.0 0.65084 3
+; parameters for types H1 CT CT CT at LINE(675)
+27 26 28 9 9 0.0 0.65084 3
+; parameters for types H1 CT CT H1 at LINE(675)
+27 26 28 29 9 0.0 0.65084 3
+; parameters for types H1 CT CT OH at LINE(634)
+27 26 28 30 9 0.0 1.046 1
+; parameters for types OS CT CT CT at LINE(675)
+32 26 28 9 9 0.0 0.65084 3
+; parameters for types OS CT CT H1 at LINE(633)
+32 26 28 29 9 0.0 1.046 1
+; parameters for types OS CT CT OH at LINE(594)
+32 26 28 30 9 0.0 0.6025 3
+32 26 28 30 9 0.0 4.9162 2
+; parameters for types CT CT OS P at LINE(680)
+6 26 32 33 9 0.0 1.60387 3
+; parameters for types H1 CT OS P at LINE(680)
+27 26 32 33 9 0.0 1.60387 3
+; parameters for types CT CT OS P at LINE(680)
+28 26 32 33 9 0.0 1.60387 3
+; parameters for types CT CT OH HO at LINE(612)
+9 28 30 31 9 0.0 0.66944 3
+9 28 30 31 9 0.0 1.046 1
+; parameters for types CT CT OH HO at LINE(612)
+26 28 30 31 9 0.0 0.66944 3
+26 28 30 31 9 0.0 1.046 1
+; parameters for types H1 CT OH HO at LINE(679)
+29 28 30 31 9 0.0 0.69733 3
+; parameters for types CT OS P O2 at LINE(682)
+26 32 33 34 9 0.0 1.046 3
+; parameters for types CT OS P O2 at LINE(682)
+26 32 33 35 9 0.0 1.046 3
+; parameters for types CT OS P OS at LINE(600)
+26 32 33 36 9 0.0 1.046 3
+26 32 33 36 9 0.0 5.0208 2
+; parameters for types OS P OS CI at LINE(556)
+32 33 36 37 9 31.795 0.774797 1
+32 33 36 37 9 351.9596 5.257326 2
+32 33 36 37 9 357.24748 1.484726 3
+; parameters for types O2 P OS CI at LINE(682)
+34 33 36 37 9 0.0 1.046 3
+; parameters for types O2 P OS CI at LINE(682)
+35 33 36 37 9 0.0 1.046 3
+; parameters for types P OS CI H1 at LINE(569)
+33 36 37 38 9 0.0 1.60387 3
+; parameters for types P OS CI H1 at LINE(569)
+33 36 37 39 9 0.0 1.60387 3
+; parameters for types P OS CI CT at LINE(569)
+33 36 37 40 9 0.0 1.60387 3
+; parameters for types OS CI CT H1 at LINE(550)
+36 37 40 41 9 0.0 1.046 1
+; parameters for types OS CI CT OS at LINE(571)
+36 37 40 42 9 0.0 0.65084 3
+; parameters for types OS CI CT CT at LINE(562)
+36 37 40 57 9 190.97653 4.928919 1
+36 37 40 57 9 295.63279 0.385355 2
+36 37 40 57 9 348.09535 4.028481 3
+; parameters for types H1 CI CT H1 at LINE(571)
+38 37 40 41 9 0.0 0.65084 3
+; parameters for types H1 CI CT OS at LINE(548)
+38 37 40 42 9 0.0 1.046 1
+; parameters for types H1 CI CT CT at LINE(571)
+38 37 40 57 9 0.0 0.65084 3
+; parameters for types H1 CI CT H1 at LINE(571)
+39 37 40 41 9 0.0 0.65084 3
+; parameters for types H1 CI CT OS at LINE(548)
+39 37 40 42 9 0.0 1.046 1
+; parameters for types H1 CI CT CT at LINE(571)
+39 37 40 57 9 0.0 0.65084 3
+; parameters for types CI CT OS CT at LINE(546)
+37 40 42 43 9 0.0 1.60247 3
+37 40 42 43 9 180.0 0.4184 2
+; parameters for types H1 CT OS CT at LINE(680)
+41 40 42 43 9 0.0 1.60387 3
+; parameters for types CT CT OS CT at LINE(575)
+57 40 42 43 9 0.0 1.60247 3
+57 40 42 43 9 180.0 0.4184 2
+; parameters for types CI CT CT H1 at LINE(675)
+37 40 57 58 9 0.0 0.65084 3
+; parameters for types CI CT CT CT at LINE(552)
+37 40 57 59 9 0.0 0.75312 3
+37 40 57 59 9 180.0 1.046 2
+37 40 57 59 9 180.0 0.8368 1
+; parameters for types CI CT CT OS at LINE(675)
+37 40 57 63 9 0.0 0.65084 3
+; parameters for types H1 CT CT H1 at LINE(675)
+41 40 57 58 9 0.0 0.65084 3
+; parameters for types H1 CT CT CT at LINE(675)
+41 40 57 59 9 0.0 0.65084 3
+; parameters for types H1 CT CT OS at LINE(633)
+41 40 57 63 9 0.0 1.046 1
+; parameters for types OS CT CT H1 at LINE(633)
+42 40 57 58 9 0.0 1.046 1
+; parameters for types OS CT CT CT at LINE(675)
+42 40 57 59 9 0.0 0.65084 3
+; parameters for types OS CT CT OS at LINE(592)
+42 40 57 63 9 0.0 0.6025 3
+42 40 57 63 9 0.0 4.9162 2
+; parameters for types CT OS CT H2 at LINE(680)
+40 42 43 44 9 0.0 1.60387 3
+; parameters for types CT OS CT N* at LINE(643)
+40 42 43 45 9 0.0 1.60247 3
+40 42 43 45 9 0.0 2.7196 2
+; parameters for types CT OS CT CT at LINE(575)
+40 42 43 59 9 0.0 1.60247 3
+40 42 43 59 9 180.0 0.4184 2
+; parameters for types OS CT N* CM at LINE(603)
+42 43 45 46 9 0.0 10.46 1
+; parameters for types OS CT N* C at LINE(677)
+42 43 45 55 9 0.0 0 0
+; parameters for types H2 CT N* CM at LINE(677)
+44 43 45 46 9 0.0 0 0
+; parameters for types H2 CT N* C at LINE(677)
+44 43 45 55 9 0.0 0 0
+; parameters for types CT CT N* CM at LINE(677)
+59 43 45 46 9 0.0 0 0
+; parameters for types CT CT N* C at LINE(677)
+59 43 45 55 9 0.0 0 0
+; parameters for types OS CT CT CT at LINE(675)
+42 43 59 57 9 0.0 0.65084 3
+; parameters for types OS CT CT H1 at LINE(633)
+42 43 59 60 9 0.0 1.046 1
+; parameters for types OS CT CT OH at LINE(594)
+42 43 59 61 9 0.0 0.6025 3
+42 43 59 61 9 0.0 4.9162 2
+; parameters for types H2 CT CT CT at LINE(675)
+44 43 59 57 9 0.0 0.65084 3
+; parameters for types H2 CT CT H1 at LINE(675)
+44 43 59 60 9 0.0 0.65084 3
+; parameters for types H2 CT CT OH at LINE(675)
+44 43 59 61 9 0.0 0.65084 3
+; parameters for types N* CT CT CT at LINE(675)
+45 43 59 57 9 0.0 0.65084 3
+; parameters for types N* CT CT H1 at LINE(675)
+45 43 59 60 9 0.0 0.65084 3
+; parameters for types N* CT CT OH at LINE(675)
+45 43 59 61 9 0.0 0.65084 3
+; parameters for types CT N* CM H4 at LINE(673)
+43 45 46 47 9 180.0 7.7404 2
+; parameters for types CT N* CM CM at LINE(673)
+43 45 46 48 9 180.0 7.7404 2
+; parameters for types C N* CM H4 at LINE(673)
+55 45 46 47 9 180.0 7.7404 2
+; parameters for types C N* CM CM at LINE(673)
+55 45 46 48 9 180.0 7.7404 2
+; parameters for types CT N* C NC at LINE(653)
+43 45 55 54 9 180.0 6.0668 2
+; parameters for types CT N* C O at LINE(653)
+43 45 55 56 9 180.0 6.0668 2
+; parameters for types CM N* C NC at LINE(653)
+46 45 55 54 9 180.0 6.0668 2
+; parameters for types CM N* C O at LINE(653)
+46 45 55 56 9 180.0 6.0668 2
+; parameters for types N* CM CM HA at LINE(671)
+45 46 48 49 9 180.0 27.8236 2
+; parameters for types N* CM CM CA at LINE(671)
+45 46 48 50 9 180.0 27.8236 2
+; parameters for types H4 CM CM HA at LINE(671)
+47 46 48 49 9 180.0 27.8236 2
+; parameters for types H4 CM CM CA at LINE(671)
+47 46 48 50 9 180.0 27.8236 2
+; parameters for types CM CM CA N2 at LINE(660)
+46 48 50 51 9 180.0 10.6692 2
+; parameters for types CM CM CA NC at LINE(660)
+46 48 50 54 9 180.0 10.6692 2
+; parameters for types HA CM CA N2 at LINE(660)
+49 48 50 51 9 180.0 10.6692 2
+; parameters for types HA CM CA NC at LINE(660)
+49 48 50 54 9 180.0 10.6692 2
+; parameters for types CM CA N2 H at LINE(662)
+48 50 51 52 9 180.0 10.0416 2
+; parameters for types CM CA N2 H at LINE(662)
+48 50 51 53 9 180.0 10.0416 2
+; parameters for types NC CA N2 H at LINE(662)
+54 50 51 52 9 180.0 10.0416 2
+; parameters for types NC CA N2 H at LINE(662)
+54 50 51 53 9 180.0 10.0416 2
+; parameters for types CM CA NC C at LINE(664)
+48 50 54 55 9 180.0 20.0832 2
+; parameters for types N2 CA NC C at LINE(664)
+51 50 54 55 9 180.0 20.0832 2
+; parameters for types CA NC C N* at LINE(655)
+50 54 55 45 9 180.0 16.736 2
+; parameters for types CA NC C O at LINE(655)
+50 54 55 56 9 180.0 16.736 2
+; parameters for types CT CT CT CT at LINE(620)
+40 57 59 43 9 0.0 0.75312 3
+40 57 59 43 9 180.0 1.046 2
+40 57 59 43 9 180.0 0.8368 1
+; parameters for types CT CT CT H1 at LINE(675)
+40 57 59 60 9 0.0 0.65084 3
+; parameters for types CT CT CT OH at LINE(675)
+40 57 59 61 9 0.0 0.65084 3
+; parameters for types H1 CT CT CT at LINE(675)
+58 57 59 43 9 0.0 0.65084 3
+; parameters for types H1 CT CT H1 at LINE(675)
+58 57 59 60 9 0.0 0.65084 3
+; parameters for types H1 CT CT OH at LINE(634)
+58 57 59 61 9 0.0 1.046 1
+; parameters for types OS CT CT CT at LINE(675)
+63 57 59 43 9 0.0 0.65084 3
+; parameters for types OS CT CT H1 at LINE(633)
+63 57 59 60 9 0.0 1.046 1
+; parameters for types OS CT CT OH at LINE(594)
+63 57 59 61 9 0.0 0.6025 3
+63 57 59 61 9 0.0 4.9162 2
+; parameters for types CT CT OS P at LINE(680)
+40 57 63 64 9 0.0 1.60387 3
+; parameters for types H1 CT OS P at LINE(680)
+58 57 63 64 9 0.0 1.60387 3
+; parameters for types CT CT OS P at LINE(680)
+59 57 63 64 9 0.0 1.60387 3
+; parameters for types CT CT OH HO at LINE(612)
+43 59 61 62 9 0.0 0.66944 3
+43 59 61 62 9 0.0 1.046 1
+; parameters for types CT CT OH HO at LINE(612)
+57 59 61 62 9 0.0 0.66944 3
+57 59 61 62 9 0.0 1.046 1
+; parameters for types H1 CT OH HO at LINE(679)
+60 59 61 62 9 0.0 0.69733 3
+; parameters for types CT OS P O2 at LINE(682)
+57 63 64 65 9 0.0 1.046 3
+; parameters for types CT OS P O2 at LINE(682)
+57 63 64 66 9 0.0 1.046 3
+; parameters for types CT OS P OS at LINE(600)
+57 63 64 67 9 0.0 0.739633693121 3
+57 63 64 67 9 0.0 3.55024172698 2
+; parameters for types OS P OS CI at LINE(556)
+63 64 67 68 9 31.795 0.547864212743 1
+63 64 67 68 9 351.9596 3.71749086551 2
+63 64 67 68 9 357.24748 1.0498598228 3
+; parameters for types O2 P OS CI at LINE(682)
+65 64 67 68 9 0.0 0.739633693121 3
+; parameters for types O2 P OS CI at LINE(682)
+66 64 67 68 9 0.0 0.739633693121 3
+; parameters for types P OS CI H1 at LINE(569)
+64 67 68 69 9 0.0 1.13410735314 3
+; parameters for types P OS CI H1 at LINE(569)
+64 67 68 70 9 0.0 1.13410735314 3
+; parameters for types P OS CI CT at LINE(569)
+64 67 68 71 9 0.0 1.13410735314 3
+; parameters for types OS CI CT H1 at LINE(550)
+67 68 71 72 9 0.0 0.523 1
+; parameters for types OS CI CT OS at LINE(571)
+67 68 71 73 9 0.0 0.32542 3
+; parameters for types OS CI CT CT at LINE(562)
+67 68 71 87 9 190.97653 2.4644595 1
+67 68 71 87 9 295.63279 0.1926775 2
+67 68 71 87 9 348.09535 2.0142405 3
+; parameters for types H1 CI CT H1 at LINE(571)
+69 68 71 72 9 0.0 0.32542 3
+; parameters for types H1 CI CT OS at LINE(548)
+69 68 71 73 9 0.0 0.523 1
+; parameters for types H1 CI CT CT at LINE(571)
+69 68 71 87 9 0.0 0.32542 3
+; parameters for types H1 CI CT H1 at LINE(571)
+70 68 71 72 9 0.0 0.32542 3
+; parameters for types H1 CI CT OS at LINE(548)
+70 68 71 73 9 0.0 0.523 1
+; parameters for types H1 CI CT CT at LINE(571)
+70 68 71 87 9 0.0 0.32542 3
+; parameters for types CI CT OS CT at LINE(546)
+68 71 73 74 9 0.0 0.801235 3
+68 71 73 74 9 180.0 0.2092 2
+; parameters for types H1 CT OS CT at LINE(680)
+72 71 73 74 9 0.0 0.801935 3
+; parameters for types CT CT OS CT at LINE(575)
+87 71 73 74 9 0.0 0.801235 3
+87 71 73 74 9 180.0 0.2092 2
+; parameters for types CI CT CT H1 at LINE(675)
+68 71 87 88 9 0.0 0.32542 3
+; parameters for types CI CT CT CT at LINE(552)
+68 71 87 89 9 0.0 0.37656 3
+68 71 87 89 9 180.0 0.523 2
+68 71 87 89 9 180.0 0.4184 1
+; parameters for types CI CT CT OS at LINE(675)
+68 71 87 93 9 0.0 0.32542 3
+; parameters for types H1 CT CT H1 at LINE(675)
+72 71 87 88 9 0.0 0.32542 3
+; parameters for types H1 CT CT CT at LINE(675)
+72 71 87 89 9 0.0 0.32542 3
+; parameters for types H1 CT CT OS at LINE(633)
+72 71 87 93 9 0.0 0.523 1
+; parameters for types OS CT CT H1 at LINE(633)
+73 71 87 88 9 0.0 0.523 1
+; parameters for types OS CT CT CT at LINE(675)
+73 71 87 89 9 0.0 0.32542 3
+; parameters for types OS CT CT OS at LINE(592)
+73 71 87 93 9 0.0 0.30125 3
+73 71 87 93 9 0.0 2.4581 2
+; parameters for types CT OS CT H2 at LINE(680)
+71 73 74 75 9 0.0 0.801935 3
+; parameters for types CT OS CT N* at LINE(643)
+71 73 74 76 9 0.0 0.801235 3
+71 73 74 76 9 0.0 1.3598 2
+; parameters for types CT OS CT CT at LINE(575)
+71 73 74 89 9 0.0 0.801235 3
+71 73 74 89 9 180.0 0.2092 2
+; parameters for types OS CT N* CM at LINE(603)
+73 74 76 77 9 0.0 5.23 1
+; parameters for types OS CT N* C at LINE(677)
+73 74 76 85 9 0.0 0 0
+; parameters for types H2 CT N* CM at LINE(677)
+75 74 76 77 9 0.0 0 0
+; parameters for types H2 CT N* C at LINE(677)
+75 74 76 85 9 0.0 0 0
+; parameters for types CT CT N* CM at LINE(677)
+89 74 76 77 9 0.0 0 0
+; parameters for types CT CT N* C at LINE(677)
+89 74 76 85 9 0.0 0 0
+; parameters for types OS CT CT CT at LINE(675)
+73 74 89 87 9 0.0 0.32542 3
+; parameters for types OS CT CT H1 at LINE(633)
+73 74 89 90 9 0.0 0.523 1
+; parameters for types OS CT CT OH at LINE(594)
+73 74 89 91 9 0.0 0.30125 3
+73 74 89 91 9 0.0 2.4581 2
+; parameters for types H2 CT CT CT at LINE(675)
+75 74 89 87 9 0.0 0.32542 3
+; parameters for types H2 CT CT H1 at LINE(675)
+75 74 89 90 9 0.0 0.32542 3
+; parameters for types H2 CT CT OH at LINE(675)
+75 74 89 91 9 0.0 0.32542 3
+; parameters for types N* CT CT CT at LINE(675)
+76 74 89 87 9 0.0 0.32542 3
+; parameters for types N* CT CT H1 at LINE(675)
+76 74 89 90 9 0.0 0.32542 3
+; parameters for types N* CT CT OH at LINE(675)
+76 74 89 91 9 0.0 0.32542 3
+; parameters for types CT N* CM H4 at LINE(673)
+74 76 77 78 9 180.0 3.8702 2
+; parameters for types CT N* CM CM at LINE(673)
+74 76 77 79 9 180.0 3.8702 2
+; parameters for types C N* CM H4 at LINE(673)
+85 76 77 78 9 180.0 3.8702 2
+; parameters for types C N* CM CM at LINE(673)
+85 76 77 79 9 180.0 3.8702 2
+; parameters for types CT N* C NA at LINE(653)
+74 76 85 83 9 180.0 3.0334 2
+; parameters for types CT N* C O at LINE(653)
+74 76 85 86 9 180.0 3.0334 2
+; parameters for types CM N* C NA at LINE(653)
+77 76 85 83 9 180.0 3.0334 2
+; parameters for types CM N* C O at LINE(653)
+77 76 85 86 9 180.0 3.0334 2
+; parameters for types N* CM CM HA at LINE(671)
+76 77 79 80 9 180.0 13.9118 2
+; parameters for types N* CM CM C at LINE(671)
+76 77 79 81 9 180.0 13.9118 2
+; parameters for types H4 CM CM HA at LINE(671)
+78 77 79 80 9 180.0 13.9118 2
+; parameters for types H4 CM CM C at LINE(671)
+78 77 79 81 9 180.0 13.9118 2
+; parameters for types CM CM C O at LINE(616)
+77 79 81 82 9 180.0 4.5501 2
+77 79 81 82 9 0.0 0.6276 3
+; parameters for types CM CM C NA at LINE(652)
+77 79 81 83 9 180.0 4.5501 2
+; parameters for types HA CM C O at LINE(652)
+80 79 81 82 9 180.0 4.5501 2
+; parameters for types HA CM C NA at LINE(652)
+80 79 81 83 9 180.0 4.5501 2
+; parameters for types CM C NA H at LINE(654)
+79 81 83 84 9 180.0 2.8242 2
+; parameters for types CM C NA C at LINE(654)
+79 81 83 85 9 180.0 2.8242 2
+; parameters for types O C NA H at LINE(654)
+82 81 83 84 9 180.0 2.8242 2
+; parameters for types O C NA C at LINE(654)
+82 81 83 85 9 180.0 2.8242 2
+; parameters for types C NA C N* at LINE(654)
+81 83 85 76 9 180.0 2.8242 2
+; parameters for types C NA C O at LINE(654)
+81 83 85 86 9 180.0 2.8242 2
+; parameters for types H NA C N* at LINE(654)
+84 83 85 76 9 180.0 2.8242 2
+; parameters for types H NA C O at LINE(654)
+84 83 85 86 9 180.0 2.8242 2
+; parameters for types CT CT CT CT at LINE(620)
+71 87 89 74 9 0.0 0.37656 3
+71 87 89 74 9 180.0 0.523 2
+71 87 89 74 9 180.0 0.4184 1
+; parameters for types CT CT CT H1 at LINE(675)
+71 87 89 90 9 0.0 0.32542 3
+; parameters for types CT CT CT OH at LINE(675)
+71 87 89 91 9 0.0 0.32542 3
+; parameters for types H1 CT CT CT at LINE(675)
+88 87 89 74 9 0.0 0.32542 3
+; parameters for types H1 CT CT H1 at LINE(675)
+88 87 89 90 9 0.0 0.32542 3
+; parameters for types H1 CT CT OH at LINE(634)
+88 87 89 91 9 0.0 0.523 1
+; parameters for types OS CT CT CT at LINE(675)
+93 87 89 74 9 0.0 0.32542 3
+; parameters for types OS CT CT H1 at LINE(633)
+93 87 89 90 9 0.0 0.523 1
+; parameters for types OS CT CT OH at LINE(594)
+93 87 89 91 9 0.0 0.30125 3
+93 87 89 91 9 0.0 2.4581 2
+; parameters for types CT CT OS P at LINE(680)
+71 87 93 94 9 0.0 0.801935 3
+; parameters for types H1 CT OS P at LINE(680)
+88 87 93 94 9 0.0 0.801935 3
+; parameters for types CT CT OS P at LINE(680)
+89 87 93 94 9 0.0 0.801935 3
+; parameters for types CT CT OH HO at LINE(612)
+74 89 91 92 9 0.0 0.33472 3
+74 89 91 92 9 0.0 0.523 1
+; parameters for types CT CT OH HO at LINE(612)
+87 89 91 92 9 0.0 0.33472 3
+87 89 91 92 9 0.0 0.523 1
+; parameters for types H1 CT OH HO at LINE(679)
+90 89 91 92 9 0.0 0.348665 3
+; parameters for types CT OS P O2 at LINE(682)
+87 93 94 95 9 0.0 0.523 3
+; parameters for types CT OS P O2 at LINE(682)
+87 93 94 96 9 0.0 0.523 3
+; parameters for types CT OS P OS at LINE(600)
+87 93 94 97 9 0.0 0.523 3
+87 93 94 97 9 0.0 2.5104 2
+; parameters for types OS P OS CI at LINE(556)
+93 94 97 98 9 31.795 0.3873985 1
+93 94 97 98 9 351.9596 2.628663 2
+93 94 97 98 9 357.24748 0.742363 3
+; parameters for types O2 P OS CI at LINE(682)
+95 94 97 98 9 0.0 0.523 3
+; parameters for types O2 P OS CI at LINE(682)
+96 94 97 98 9 0.0 0.523 3
+; parameters for types P OS CI H1 at LINE(569)
+94 97 98 99 9 0.0 0.801935 3
+; parameters for types P OS CI H1 at LINE(569)
+94 97 98 100 9 0.0 0.801935 3
+; parameters for types P OS CI CT at LINE(569)
+94 97 98 101 9 0.0 0.801935 3
+; parameters for types OS CI CT H1 at LINE(550)
+97 98 101 102 9 0.0 0.523 1
+; parameters for types OS CI CT OS at LINE(571)
+97 98 101 103 9 0.0 0.32542 3
+; parameters for types OS CI CT CT at LINE(562)
+97 98 101 117 9 190.97653 2.4644595 1
+97 98 101 117 9 295.63279 0.1926775 2
+97 98 101 117 9 348.09535 2.0142405 3
+; parameters for types H1 CI CT H1 at LINE(571)
+99 98 101 102 9 0.0 0.32542 3
+; parameters for types H1 CI CT OS at LINE(548)
+99 98 101 103 9 0.0 0.523 1
+; parameters for types H1 CI CT CT at LINE(571)
+99 98 101 117 9 0.0 0.32542 3
+; parameters for types H1 CI CT H1 at LINE(571)
+100 98 101 102 9 0.0 0.32542 3
+; parameters for types H1 CI CT OS at LINE(548)
+100 98 101 103 9 0.0 0.523 1
+; parameters for types H1 CI CT CT at LINE(571)
+100 98 101 117 9 0.0 0.32542 3
+; parameters for types CI CT OS CT at LINE(546)
+98 101 103 104 9 0.0 0.801235 3
+98 101 103 104 9 180.0 0.2092 2
+; parameters for types H1 CT OS CT at LINE(680)
+102 101 103 104 9 0.0 0.801935 3
+; parameters for types CT CT OS CT at LINE(575)
+117 101 103 104 9 0.0 0.801235 3
+117 101 103 104 9 180.0 0.2092 2
+; parameters for types CI CT CT H1 at LINE(675)
+98 101 117 118 9 0.0 0.32542 3
+; parameters for types CI CT CT CT at LINE(552)
+98 101 117 119 9 0.0 0.37656 3
+98 101 117 119 9 180.0 0.523 2
+98 101 117 119 9 180.0 0.4184 1
+; parameters for types CI CT CT OS at LINE(675)
+98 101 117 123 9 0.0 0.32542 3
+; parameters for types H1 CT CT H1 at LINE(675)
+102 101 117 118 9 0.0 0.32542 3
+; parameters for types H1 CT CT CT at LINE(675)
+102 101 117 119 9 0.0 0.32542 3
+; parameters for types H1 CT CT OS at LINE(633)
+102 101 117 123 9 0.0 0.523 1
+; parameters for types OS CT CT H1 at LINE(633)
+103 101 117 118 9 0.0 0.523 1
+; parameters for types OS CT CT CT at LINE(675)
+103 101 117 119 9 0.0 0.32542 3
+; parameters for types OS CT CT OS at LINE(592)
+103 101 117 123 9 0.0 0.30125 3
+103 101 117 123 9 0.0 2.4581 2
+; parameters for types CT OS CT H2 at LINE(680)
+101 103 104 105 9 0.0 0.801935 3
+; parameters for types CT OS CT N* at LINE(643)
+101 103 104 106 9 0.0 0.801235 3
+101 103 104 106 9 0.0 1.3598 2
+; parameters for types CT OS CT CT at LINE(575)
+101 103 104 119 9 0.0 0.801235 3
+101 103 104 119 9 180.0 0.2092 2
+; parameters for types OS CT N* CM at LINE(603)
+103 104 106 107 9 0.0 5.23 1
+; parameters for types OS CT N* C at LINE(677)
+103 104 106 115 9 0.0 0 0
+; parameters for types H2 CT N* CM at LINE(677)
+105 104 106 107 9 0.0 0 0
+; parameters for types H2 CT N* C at LINE(677)
+105 104 106 115 9 0.0 0 0
+; parameters for types CT CT N* CM at LINE(677)
+119 104 106 107 9 0.0 0 0
+; parameters for types CT CT N* C at LINE(677)
+119 104 106 115 9 0.0 0 0
+; parameters for types OS CT CT CT at LINE(675)
+103 104 119 117 9 0.0 0.32542 3
+; parameters for types OS CT CT H1 at LINE(633)
+103 104 119 120 9 0.0 0.523 1
+; parameters for types OS CT CT OH at LINE(594)
+103 104 119 121 9 0.0 0.30125 3
+103 104 119 121 9 0.0 2.4581 2
+; parameters for types H2 CT CT CT at LINE(675)
+105 104 119 117 9 0.0 0.32542 3
+; parameters for types H2 CT CT H1 at LINE(675)
+105 104 119 120 9 0.0 0.32542 3
+; parameters for types H2 CT CT OH at LINE(675)
+105 104 119 121 9 0.0 0.32542 3
+; parameters for types N* CT CT CT at LINE(675)
+106 104 119 117 9 0.0 0.32542 3
+; parameters for types N* CT CT H1 at LINE(675)
+106 104 119 120 9 0.0 0.32542 3
+; parameters for types N* CT CT OH at LINE(675)
+106 104 119 121 9 0.0 0.32542 3
+; parameters for types CT N* CM H4 at LINE(673)
+104 106 107 108 9 180.0 3.8702 2
+; parameters for types CT N* CM CM at LINE(673)
+104 106 107 109 9 180.0 3.8702 2
+; parameters for types C N* CM H4 at LINE(673)
+115 106 107 108 9 180.0 3.8702 2
+; parameters for types C N* CM CM at LINE(673)
+115 106 107 109 9 180.0 3.8702 2
+; parameters for types CT N* C NA at LINE(653)
+104 106 115 113 9 180.0 3.0334 2
+; parameters for types CT N* C O at LINE(653)
+104 106 115 116 9 180.0 3.0334 2
+; parameters for types CM N* C NA at LINE(653)
+107 106 115 113 9 180.0 3.0334 2
+; parameters for types CM N* C O at LINE(653)
+107 106 115 116 9 180.0 3.0334 2
+; parameters for types N* CM CM HA at LINE(671)
+106 107 109 110 9 180.0 13.9118 2
+; parameters for types N* CM CM C at LINE(671)
+106 107 109 111 9 180.0 13.9118 2
+; parameters for types H4 CM CM HA at LINE(671)
+108 107 109 110 9 180.0 13.9118 2
+; parameters for types H4 CM CM C at LINE(671)
+108 107 109 111 9 180.0 13.9118 2
+; parameters for types CM CM C O at LINE(616)
+107 109 111 112 9 180.0 4.5501 2
+107 109 111 112 9 0.0 0.6276 3
+; parameters for types CM CM C NA at LINE(652)
+107 109 111 113 9 180.0 4.5501 2
+; parameters for types HA CM C O at LINE(652)
+110 109 111 112 9 180.0 4.5501 2
+; parameters for types HA CM C NA at LINE(652)
+110 109 111 113 9 180.0 4.5501 2
+; parameters for types CM C NA H at LINE(654)
+109 111 113 114 9 180.0 2.8242 2
+; parameters for types CM C NA C at LINE(654)
+109 111 113 115 9 180.0 2.8242 2
+; parameters for types O C NA H at LINE(654)
+112 111 113 114 9 180.0 2.8242 2
+; parameters for types O C NA C at LINE(654)
+112 111 113 115 9 180.0 2.8242 2
+; parameters for types C NA C N* at LINE(654)
+111 113 115 106 9 180.0 2.8242 2
+; parameters for types C NA C O at LINE(654)
+111 113 115 116 9 180.0 2.8242 2
+; parameters for types H NA C N* at LINE(654)
+114 113 115 106 9 180.0 2.8242 2
+; parameters for types H NA C O at LINE(654)
+114 113 115 116 9 180.0 2.8242 2
+; parameters for types CT CT CT CT at LINE(620)
+101 117 119 104 9 0.0 0.37656 3
+101 117 119 104 9 180.0 0.523 2
+101 117 119 104 9 180.0 0.4184 1
+; parameters for types CT CT CT H1 at LINE(675)
+101 117 119 120 9 0.0 0.32542 3
+; parameters for types CT CT CT OH at LINE(675)
+101 117 119 121 9 0.0 0.32542 3
+; parameters for types H1 CT CT CT at LINE(675)
+118 117 119 104 9 0.0 0.32542 3
+; parameters for types H1 CT CT H1 at LINE(675)
+118 117 119 120 9 0.0 0.32542 3
+; parameters for types H1 CT CT OH at LINE(634)
+118 117 119 121 9 0.0 0.523 1
+; parameters for types OS CT CT CT at LINE(675)
+123 117 119 104 9 0.0 0.32542 3
+; parameters for types OS CT CT H1 at LINE(633)
+123 117 119 120 9 0.0 0.523 1
+; parameters for types OS CT CT OH at LINE(594)
+123 117 119 121 9 0.0 0.30125 3
+123 117 119 121 9 0.0 2.4581 2
+; parameters for types CT CT OS P at LINE(680)
+101 117 123 124 9 0.0 0.801935 3
+; parameters for types H1 CT OS P at LINE(680)
+118 117 123 124 9 0.0 0.801935 3
+; parameters for types CT CT OS P at LINE(680)
+119 117 123 124 9 0.0 0.801935 3
+; parameters for types CT CT OH HO at LINE(612)
+104 119 121 122 9 0.0 0.33472 3
+104 119 121 122 9 0.0 0.523 1
+; parameters for types CT CT OH HO at LINE(612)
+117 119 121 122 9 0.0 0.33472 3
+117 119 121 122 9 0.0 0.523 1
+; parameters for types H1 CT OH HO at LINE(679)
+120 119 121 122 9 0.0 0.348665 3
+; parameters for types CT OS P O2 at LINE(682)
+117 123 124 125 9 0.0 0.523 3
+; parameters for types CT OS P O2 at LINE(682)
+117 123 124 126 9 0.0 0.523 3
+; parameters for types CT OS P OS at LINE(600)
+117 123 124 127 9 0.0 0.523 3
+117 123 124 127 9 0.0 2.5104 2
+; parameters for types OS P OS CI at LINE(556)
+123 124 127 128 9 31.795 0.3873985 1
+123 124 127 128 9 351.9596 2.628663 2
+123 124 127 128 9 357.24748 0.742363 3
+; parameters for types O2 P OS CI at LINE(682)
+125 124 127 128 9 0.0 0.523 3
+; parameters for types O2 P OS CI at LINE(682)
+126 124 127 128 9 0.0 0.523 3
+; parameters for types P OS CI H1 at LINE(569)
+124 127 128 129 9 0.0 0.801935 3
+; parameters for types P OS CI H1 at LINE(569)
+124 127 128 130 9 0.0 0.801935 3
+; parameters for types P OS CI CT at LINE(569)
+124 127 128 131 9 0.0 0.801935 3
+; parameters for types OS CI CT H1 at LINE(550)
+127 128 131 132 9 0.0 0.523 1
+; parameters for types OS CI CT OS at LINE(571)
+127 128 131 133 9 0.0 0.32542 3
+; parameters for types OS CI CT CT at LINE(562)
+127 128 131 148 9 190.97653 2.4644595 1
+127 128 131 148 9 295.63279 0.1926775 2
+127 128 131 148 9 348.09535 2.0142405 3
+; parameters for types H1 CI CT H1 at LINE(571)
+129 128 131 132 9 0.0 0.32542 3
+; parameters for types H1 CI CT OS at LINE(548)
+129 128 131 133 9 0.0 0.523 1
+; parameters for types H1 CI CT CT at LINE(571)
+129 128 131 148 9 0.0 0.32542 3
+; parameters for types H1 CI CT H1 at LINE(571)
+130 128 131 132 9 0.0 0.32542 3
+; parameters for types H1 CI CT OS at LINE(548)
+130 128 131 133 9 0.0 0.523 1
+; parameters for types H1 CI CT CT at LINE(571)
+130 128 131 148 9 0.0 0.32542 3
+; parameters for types CI CT OS CT at LINE(546)
+128 131 133 134 9 0.0 0.801235 3
+128 131 133 134 9 180.0 0.2092 2
+; parameters for types H1 CT OS CT at LINE(680)
+132 131 133 134 9 0.0 0.801935 3
+; parameters for types CT CT OS CT at LINE(575)
+148 131 133 134 9 0.0 0.801235 3
+148 131 133 134 9 180.0 0.2092 2
+; parameters for types CI CT CT H1 at LINE(675)
+128 131 148 149 9 0.0 0.32542 3
+; parameters for types CI CT CT CT at LINE(552)
+128 131 148 150 9 0.0 0.37656 3
+128 131 148 150 9 180.0 0.523 2
+128 131 148 150 9 180.0 0.4184 1
+; parameters for types CI CT CT OS at LINE(675)
+128 131 148 154 9 0.0 0.32542 3
+; parameters for types H1 CT CT H1 at LINE(675)
+132 131 148 149 9 0.0 0.32542 3
+; parameters for types H1 CT CT CT at LINE(675)
+132 131 148 150 9 0.0 0.32542 3
+; parameters for types H1 CT CT OS at LINE(633)
+132 131 148 154 9 0.0 0.523 1
+; parameters for types OS CT CT H1 at LINE(633)
+133 131 148 149 9 0.0 0.523 1
+; parameters for types OS CT CT CT at LINE(675)
+133 131 148 150 9 0.0 0.32542 3
+; parameters for types OS CT CT OS at LINE(592)
+133 131 148 154 9 0.0 0.30125 3
+133 131 148 154 9 0.0 2.4581 2
+; parameters for types CT OS CT H2 at LINE(680)
+131 133 134 135 9 0.0 0.801935 3
+; parameters for types CT OS CT N* at LINE(643)
+131 133 134 136 9 0.0 0.801235 3
+131 133 134 136 9 0.0 1.3598 2
+; parameters for types CT OS CT CT at LINE(575)
+131 133 134 150 9 0.0 0.801235 3
+131 133 134 150 9 180.0 0.2092 2
+; parameters for types OS CT N* CM at LINE(603)
+133 134 136 137 9 0.0 5.23 1
+; parameters for types OS CT N* C at LINE(677)
+133 134 136 146 9 0.0 0 0
+; parameters for types H2 CT N* CM at LINE(677)
+135 134 136 137 9 0.0 0 0
+; parameters for types H2 CT N* C at LINE(677)
+135 134 136 146 9 0.0 0 0
+; parameters for types CT CT N* CM at LINE(677)
+150 134 136 137 9 0.0 0 0
+; parameters for types CT CT N* C at LINE(677)
+150 134 136 146 9 0.0 0 0
+; parameters for types OS CT CT CT at LINE(675)
+133 134 150 148 9 0.0 0.32542 3
+; parameters for types OS CT CT H1 at LINE(633)
+133 134 150 151 9 0.0 0.523 1
+; parameters for types OS CT CT OH at LINE(594)
+133 134 150 152 9 0.0 0.30125 3
+133 134 150 152 9 0.0 2.4581 2
+; parameters for types H2 CT CT CT at LINE(675)
+135 134 150 148 9 0.0 0.32542 3
+; parameters for types H2 CT CT H1 at LINE(675)
+135 134 150 151 9 0.0 0.32542 3
+; parameters for types H2 CT CT OH at LINE(675)
+135 134 150 152 9 0.0 0.32542 3
+; parameters for types N* CT CT CT at LINE(675)
+136 134 150 148 9 0.0 0.32542 3
+; parameters for types N* CT CT H1 at LINE(675)
+136 134 150 151 9 0.0 0.32542 3
+; parameters for types N* CT CT OH at LINE(675)
+136 134 150 152 9 0.0 0.32542 3
+; parameters for types CT N* CM H4 at LINE(673)
+134 136 137 138 9 180.0 3.8702 2
+; parameters for types CT N* CM CM at LINE(673)
+134 136 137 139 9 180.0 3.8702 2
+; parameters for types C N* CM H4 at LINE(673)
+146 136 137 138 9 180.0 3.8702 2
+; parameters for types C N* CM CM at LINE(673)
+146 136 137 139 9 180.0 3.8702 2
+; parameters for types CT N* C NC at LINE(653)
+134 136 146 145 9 180.0 3.0334 2
+; parameters for types CT N* C O at LINE(653)
+134 136 146 147 9 180.0 3.0334 2
+; parameters for types CM N* C NC at LINE(653)
+137 136 146 145 9 180.0 3.0334 2
+; parameters for types CM N* C O at LINE(653)
+137 136 146 147 9 180.0 3.0334 2
+; parameters for types N* CM CM HA at LINE(671)
+136 137 139 140 9 180.0 13.9118 2
+; parameters for types N* CM CM CA at LINE(671)
+136 137 139 141 9 180.0 13.9118 2
+; parameters for types H4 CM CM HA at LINE(671)
+138 137 139 140 9 180.0 13.9118 2
+; parameters for types H4 CM CM CA at LINE(671)
+138 137 139 141 9 180.0 13.9118 2
+; parameters for types CM CM CA N2 at LINE(660)
+137 139 141 142 9 180.0 5.3346 2
+; parameters for types CM CM CA NC at LINE(660)
+137 139 141 145 9 180.0 5.3346 2
+; parameters for types HA CM CA N2 at LINE(660)
+140 139 141 142 9 180.0 5.3346 2
+; parameters for types HA CM CA NC at LINE(660)
+140 139 141 145 9 180.0 5.3346 2
+; parameters for types CM CA N2 H at LINE(662)
+139 141 142 143 9 180.0 5.0208 2
+; parameters for types CM CA N2 H at LINE(662)
+139 141 142 144 9 180.0 5.0208 2
+; parameters for types NC CA N2 H at LINE(662)
+145 141 142 143 9 180.0 5.0208 2
+; parameters for types NC CA N2 H at LINE(662)
+145 141 142 144 9 180.0 5.0208 2
+; parameters for types CM CA NC C at LINE(664)
+139 141 145 146 9 180.0 10.0416 2
+; parameters for types N2 CA NC C at LINE(664)
+142 141 145 146 9 180.0 10.0416 2
+; parameters for types CA NC C N* at LINE(655)
+141 145 146 136 9 180.0 8.368 2
+; parameters for types CA NC C O at LINE(655)
+141 145 146 147 9 180.0 8.368 2
+; parameters for types CT CT CT CT at LINE(620)
+131 148 150 134 9 0.0 0.37656 3
+131 148 150 134 9 180.0 0.523 2
+131 148 150 134 9 180.0 0.4184 1
+; parameters for types CT CT CT H1 at LINE(675)
+131 148 150 151 9 0.0 0.32542 3
+; parameters for types CT CT CT OH at LINE(675)
+131 148 150 152 9 0.0 0.32542 3
+; parameters for types H1 CT CT CT at LINE(675)
+149 148 150 134 9 0.0 0.32542 3
+; parameters for types H1 CT CT H1 at LINE(675)
+149 148 150 151 9 0.0 0.32542 3
+; parameters for types H1 CT CT OH at LINE(634)
+149 148 150 152 9 0.0 0.523 1
+; parameters for types OS CT CT CT at LINE(675)
+154 148 150 134 9 0.0 0.32542 3
+; parameters for types OS CT CT H1 at LINE(633)
+154 148 150 151 9 0.0 0.523 1
+; parameters for types OS CT CT OH at LINE(594)
+154 148 150 152 9 0.0 0.30125 3
+154 148 150 152 9 0.0 2.4581 2
+; parameters for types CT CT OS P at LINE(680)
+131 148 154 155 9 0.0 0.801935 3
+; parameters for types H1 CT OS P at LINE(680)
+149 148 154 155 9 0.0 0.801935 3
+; parameters for types CT CT OS P at LINE(680)
+150 148 154 155 9 0.0 0.801935 3
+; parameters for types CT CT OH HO at LINE(612)
+134 150 152 153 9 0.0 0.33472 3
+134 150 152 153 9 0.0 0.523 1
+; parameters for types CT CT OH HO at LINE(612)
+148 150 152 153 9 0.0 0.33472 3
+148 150 152 153 9 0.0 0.523 1
+; parameters for types H1 CT OH HO at LINE(679)
+151 150 152 153 9 0.0 0.348665 3
+; parameters for types CT OS P O2 at LINE(682)
+148 154 155 156 9 0.0 0.523 3
+; parameters for types CT OS P O2 at LINE(682)
+148 154 155 157 9 0.0 0.523 3
+; parameters for types CT OS P OS at LINE(600)
+148 154 155 158 9 0.0 0.523 3
+148 154 155 158 9 0.0 2.5104 2
+; parameters for types OS P OS CI at LINE(556)
+154 155 158 159 9 31.795 0.3873985 1
+154 155 158 159 9 351.9596 2.628663 2
+154 155 158 159 9 357.24748 0.742363 3
+; parameters for types O2 P OS CI at LINE(682)
+156 155 158 159 9 0.0 0.523 3
+; parameters for types O2 P OS CI at LINE(682)
+157 155 158 159 9 0.0 0.523 3
+; parameters for types P OS CI H1 at LINE(569)
+155 158 159 160 9 0.0 0.801935 3
+; parameters for types P OS CI H1 at LINE(569)
+155 158 159 161 9 0.0 0.801935 3
+; parameters for types P OS CI CT at LINE(569)
+155 158 159 162 9 0.0 0.801935 3
+; parameters for types OS CI CT H1 at LINE(550)
+158 159 162 163 9 0.0 0.523 1
+; parameters for types OS CI CT OS at LINE(571)
+158 159 162 164 9 0.0 0.32542 3
+; parameters for types OS CI CT CT at LINE(562)
+158 159 162 182 9 190.97653 2.4644595 1
+158 159 162 182 9 295.63279 0.1926775 2
+158 159 162 182 9 348.09535 2.0142405 3
+; parameters for types H1 CI CT H1 at LINE(571)
+160 159 162 163 9 0.0 0.32542 3
+; parameters for types H1 CI CT OS at LINE(548)
+160 159 162 164 9 0.0 0.523 1
+; parameters for types H1 CI CT CT at LINE(571)
+160 159 162 182 9 0.0 0.32542 3
+; parameters for types H1 CI CT H1 at LINE(571)
+161 159 162 163 9 0.0 0.32542 3
+; parameters for types H1 CI CT OS at LINE(548)
+161 159 162 164 9 0.0 0.523 1
+; parameters for types H1 CI CT CT at LINE(571)
+161 159 162 182 9 0.0 0.32542 3
+; parameters for types CI CT OS CT at LINE(546)
+159 162 164 165 9 0.0 0.801235 3
+159 162 164 165 9 180.0 0.2092 2
+; parameters for types H1 CT OS CT at LINE(680)
+163 162 164 165 9 0.0 0.801935 3
+; parameters for types CT CT OS CT at LINE(575)
+182 162 164 165 9 0.0 0.801235 3
+182 162 164 165 9 180.0 0.2092 2
+; parameters for types CI CT CT H1 at LINE(675)
+159 162 182 183 9 0.0 0.32542 3
+; parameters for types CI CT CT CT at LINE(552)
+159 162 182 184 9 0.0 0.37656 3
+159 162 182 184 9 180.0 0.523 2
+159 162 182 184 9 180.0 0.4184 1
+; parameters for types CI CT CT OS at LINE(675)
+159 162 182 188 9 0.0 0.32542 3
+; parameters for types H1 CT CT H1 at LINE(675)
+163 162 182 183 9 0.0 0.32542 3
+; parameters for types H1 CT CT CT at LINE(675)
+163 162 182 184 9 0.0 0.32542 3
+; parameters for types H1 CT CT OS at LINE(633)
+163 162 182 188 9 0.0 0.523 1
+; parameters for types OS CT CT H1 at LINE(633)
+164 162 182 183 9 0.0 0.523 1
+; parameters for types OS CT CT CT at LINE(675)
+164 162 182 184 9 0.0 0.32542 3
+; parameters for types OS CT CT OS at LINE(592)
+164 162 182 188 9 0.0 0.30125 3
+164 162 182 188 9 0.0 2.4581 2
+; parameters for types CT OS CT H2 at LINE(680)
+162 164 165 166 9 0.0 0.801935 3
+; parameters for types CT OS CT N* at LINE(643)
+162 164 165 167 9 0.0 0.801235 3
+162 164 165 167 9 0.0 1.3598 2
+; parameters for types CT OS CT CT at LINE(575)
+162 164 165 184 9 0.0 0.801235 3
+162 164 165 184 9 180.0 0.2092 2
+; parameters for types OS CT N* CK at LINE(602)
+164 165 167 168 9 0.0 5.23 1
+; parameters for types OS CT N* CB at LINE(677)
+164 165 167 181 9 0.0 0 0
+; parameters for types H2 CT N* CK at LINE(677)
+166 165 167 168 9 0.0 0 0
+; parameters for types H2 CT N* CB at LINE(677)
+166 165 167 181 9 0.0 0 0
+; parameters for types CT CT N* CK at LINE(677)
+184 165 167 168 9 0.0 0 0
+; parameters for types CT CT N* CB at LINE(677)
+184 165 167 181 9 0.0 0 0
+; parameters for types OS CT CT CT at LINE(675)
+164 165 184 182 9 0.0 0.32542 3
+; parameters for types OS CT CT H1 at LINE(633)
+164 165 184 185 9 0.0 0.523 1
+; parameters for types OS CT CT OH at LINE(594)
+164 165 184 186 9 0.0 0.30125 3
+164 165 184 186 9 0.0 2.4581 2
+; parameters for types H2 CT CT CT at LINE(675)
+166 165 184 182 9 0.0 0.32542 3
+; parameters for types H2 CT CT H1 at LINE(675)
+166 165 184 185 9 0.0 0.32542 3
+; parameters for types H2 CT CT OH at LINE(675)
+166 165 184 186 9 0.0 0.32542 3
+; parameters for types N* CT CT CT at LINE(675)
+167 165 184 182 9 0.0 0.32542 3
+; parameters for types N* CT CT H1 at LINE(675)
+167 165 184 185 9 0.0 0.32542 3
+; parameters for types N* CT CT OH at LINE(675)
+167 165 184 186 9 0.0 0.32542 3
+; parameters for types CT N* CK H5 at LINE(669)
+165 167 168 169 9 180.0 3.5564 2
+; parameters for types CT N* CK NB at LINE(669)
+165 167 168 170 9 180.0 3.5564 2
+; parameters for types CB N* CK H5 at LINE(669)
+181 167 168 169 9 180.0 3.5564 2
+; parameters for types CB N* CK NB at LINE(669)
+181 167 168 170 9 180.0 3.5564 2
+; parameters for types CT N* CB CB at LINE(666)
+165 167 181 171 9 180.0 3.4518 2
+; parameters for types CT N* CB NC at LINE(666)
+165 167 181 180 9 180.0 3.4518 2
+; parameters for types CK N* CB CB at LINE(666)
+168 167 181 171 9 180.0 3.4518 2
+; parameters for types CK N* CB NC at LINE(666)
+168 167 181 180 9 180.0 3.4518 2
+; parameters for types N* CK NB CB at LINE(670)
+167 168 170 171 9 180.0 20.92 2
+; parameters for types H5 CK NB CB at LINE(670)
+169 168 170 171 9 180.0 20.92 2
+; parameters for types CK NB CB C at LINE(667)
+168 170 171 172 9 180.0 5.3346 2
+; parameters for types CK NB CB CB at LINE(667)
+168 170 171 181 9 180.0 5.3346 2
+; parameters for types NB CB C O at LINE(651)
+170 171 172 173 9 180.0 6.276 2
+; parameters for types NB CB C NA at LINE(651)
+170 171 172 174 9 180.0 6.276 2
+; parameters for types CB CB C O at LINE(651)
+181 171 172 173 9 180.0 6.276 2
+; parameters for types CB CB C NA at LINE(651)
+181 171 172 174 9 180.0 6.276 2
+; parameters for types NB CB CB N* at LINE(665)
+170 171 181 167 9 180.0 11.4014 2
+; parameters for types NB CB CB NC at LINE(665)
+170 171 181 180 9 180.0 11.4014 2
+; parameters for types C CB CB N* at LINE(665)
+172 171 181 167 9 180.0 11.4014 2
+; parameters for types C CB CB NC at LINE(665)
+172 171 181 180 9 180.0 11.4014 2
+; parameters for types CB C NA H at LINE(654)
+171 172 174 175 9 180.0 2.8242 2
+; parameters for types CB C NA CA at LINE(654)
+171 172 174 176 9 180.0 2.8242 2
+; parameters for types O C NA H at LINE(654)
+173 172 174 175 9 180.0 2.8242 2
+; parameters for types O C NA CA at LINE(654)
+173 172 174 176 9 180.0 2.8242 2
+; parameters for types C NA CA N2 at LINE(663)
+172 174 176 177 9 180.0 3.138 2
+; parameters for types C NA CA NC at LINE(663)
+172 174 176 180 9 180.0 3.138 2
+; parameters for types H NA CA N2 at LINE(663)
+175 174 176 177 9 180.0 3.138 2
+; parameters for types H NA CA NC at LINE(663)
+175 174 176 180 9 180.0 3.138 2
+; parameters for types NA CA N2 H at LINE(662)
+174 176 177 178 9 180.0 5.0208 2
+; parameters for types NA CA N2 H at LINE(662)
+174 176 177 179 9 180.0 5.0208 2
+; parameters for types NC CA N2 H at LINE(662)
+180 176 177 178 9 180.0 5.0208 2
+; parameters for types NC CA N2 H at LINE(662)
+180 176 177 179 9 180.0 5.0208 2
+; parameters for types NA CA NC CB at LINE(664)
+174 176 180 181 9 180.0 10.0416 2
+; parameters for types N2 CA NC CB at LINE(664)
+177 176 180 181 9 180.0 10.0416 2
+; parameters for types CA NC CB N* at LINE(668)
+176 180 181 167 9 180.0 8.6818 2
+; parameters for types CA NC CB CB at LINE(668)
+176 180 181 171 9 180.0 8.6818 2
+; parameters for types CT CT CT CT at LINE(620)
+162 182 184 165 9 0.0 0.37656 3
+162 182 184 165 9 180.0 0.523 2
+162 182 184 165 9 180.0 0.4184 1
+; parameters for types CT CT CT H1 at LINE(675)
+162 182 184 185 9 0.0 0.32542 3
+; parameters for types CT CT CT OH at LINE(675)
+162 182 184 186 9 0.0 0.32542 3
+; parameters for types H1 CT CT CT at LINE(675)
+183 182 184 165 9 0.0 0.32542 3
+; parameters for types H1 CT CT H1 at LINE(675)
+183 182 184 185 9 0.0 0.32542 3
+; parameters for types H1 CT CT OH at LINE(634)
+183 182 184 186 9 0.0 0.523 1
+; parameters for types OS CT CT CT at LINE(675)
+188 182 184 165 9 0.0 0.32542 3
+; parameters for types OS CT CT H1 at LINE(633)
+188 182 184 185 9 0.0 0.523 1
+; parameters for types OS CT CT OH at LINE(594)
+188 182 184 186 9 0.0 0.30125 3
+188 182 184 186 9 0.0 2.4581 2
+; parameters for types CT CT OS P at LINE(680)
+162 182 188 189 9 0.0 1.13410735314 3
+; parameters for types H1 CT OS P at LINE(680)
+183 182 188 189 9 0.0 1.13410735314 3
+; parameters for types CT CT OS P at LINE(680)
+184 182 188 189 9 0.0 1.13410735314 3
+; parameters for types CT CT OH HO at LINE(612)
+165 184 186 187 9 0.0 0.33472 3
+165 184 186 187 9 0.0 0.523 1
+; parameters for types CT CT OH HO at LINE(612)
+182 184 186 187 9 0.0 0.33472 3
+182 184 186 187 9 0.0 0.523 1
+; parameters for types H1 CT OH HO at LINE(679)
+185 184 186 187 9 0.0 0.348665 3
+; parameters for types CT OS P O2 at LINE(682)
+182 188 189 190 9 0.0 0.739633693121 3
+; parameters for types CT OS P O2 at LINE(682)
+182 188 189 191 9 0.0 0.739633693121 3
+; parameters for types CT OS P OS at LINE(600)
+182 188 189 192 9 0.0 0.739633693121 3
+182 188 189 192 9 0.0 3.55024172698 2
+; parameters for types OS P OS CI at LINE(556)
+188 189 192 193 9 31.795 0.547864212743 1
+188 189 192 193 9 351.9596 3.71749086551 2
+188 189 192 193 9 357.24748 1.0498598228 3
+; parameters for types O2 P OS CI at LINE(682)
+190 189 192 193 9 0.0 1.046 3
+; parameters for types O2 P OS CI at LINE(682)
+191 189 192 193 9 0.0 1.046 3
+; parameters for types P OS CI H1 at LINE(569)
+189 192 193 194 9 0.0 1.60387 3
+; parameters for types P OS CI H1 at LINE(569)
+189 192 193 195 9 0.0 1.60387 3
+; parameters for types P OS CI CT at LINE(569)
+189 192 193 196 9 0.0 1.60387 3
+; parameters for types OS CI CT H1 at LINE(550)
+192 193 196 197 9 0.0 1.046 1
+; parameters for types OS CI CT OS at LINE(571)
+192 193 196 198 9 0.0 0.65084 3
+; parameters for types OS CI CT CT at LINE(562)
+192 193 196 216 9 190.97653 4.928919 1
+192 193 196 216 9 295.63279 0.385355 2
+192 193 196 216 9 348.09535 4.028481 3
+; parameters for types H1 CI CT H1 at LINE(571)
+194 193 196 197 9 0.0 0.65084 3
+; parameters for types H1 CI CT OS at LINE(548)
+194 193 196 198 9 0.0 1.046 1
+; parameters for types H1 CI CT CT at LINE(571)
+194 193 196 216 9 0.0 0.65084 3
+; parameters for types H1 CI CT H1 at LINE(571)
+195 193 196 197 9 0.0 0.65084 3
+; parameters for types H1 CI CT OS at LINE(548)
+195 193 196 198 9 0.0 1.046 1
+; parameters for types H1 CI CT CT at LINE(571)
+195 193 196 216 9 0.0 0.65084 3
+; parameters for types CI CT OS CT at LINE(546)
+193 196 198 199 9 0.0 1.60247 3
+193 196 198 199 9 180.0 0.4184 2
+; parameters for types H1 CT OS CT at LINE(680)
+197 196 198 199 9 0.0 1.60387 3
+; parameters for types CT CT OS CT at LINE(575)
+216 196 198 199 9 0.0 1.60247 3
+216 196 198 199 9 180.0 0.4184 2
+; parameters for types CI CT CT H1 at LINE(675)
+193 196 216 217 9 0.0 0.65084 3
+; parameters for types CI CT CT CT at LINE(552)
+193 196 216 218 9 0.0 0.75312 3
+193 196 216 218 9 180.0 1.046 2
+193 196 216 218 9 180.0 0.8368 1
+; parameters for types CI CT CT OS at LINE(675)
+193 196 216 222 9 0.0 0.65084 3
+; parameters for types H1 CT CT H1 at LINE(675)
+197 196 216 217 9 0.0 0.65084 3
+; parameters for types H1 CT CT CT at LINE(675)
+197 196 216 218 9 0.0 0.65084 3
+; parameters for types H1 CT CT OS at LINE(633)
+197 196 216 222 9 0.0 1.046 1
+; parameters for types OS CT CT H1 at LINE(633)
+198 196 216 217 9 0.0 1.046 1
+; parameters for types OS CT CT CT at LINE(675)
+198 196 216 218 9 0.0 0.65084 3
+; parameters for types OS CT CT OS at LINE(592)
+198 196 216 222 9 0.0 0.6025 3
+198 196 216 222 9 0.0 4.9162 2
+; parameters for types CT OS CT H2 at LINE(680)
+196 198 199 200 9 0.0 1.60387 3
+; parameters for types CT OS CT N* at LINE(643)
+196 198 199 201 9 0.0 1.60247 3
+196 198 199 201 9 0.0 2.7196 2
+; parameters for types CT OS CT CT at LINE(575)
+196 198 199 218 9 0.0 1.60247 3
+196 198 199 218 9 180.0 0.4184 2
+; parameters for types OS CT N* CK at LINE(602)
+198 199 201 202 9 0.0 10.46 1
+; parameters for types OS CT N* CB at LINE(677)
+198 199 201 215 9 0.0 0 0
+; parameters for types H2 CT N* CK at LINE(677)
+200 199 201 202 9 0.0 0 0
+; parameters for types H2 CT N* CB at LINE(677)
+200 199 201 215 9 0.0 0 0
+; parameters for types CT CT N* CK at LINE(677)
+218 199 201 202 9 0.0 0 0
+; parameters for types CT CT N* CB at LINE(677)
+218 199 201 215 9 0.0 0 0
+; parameters for types OS CT CT CT at LINE(675)
+198 199 218 216 9 0.0 0.65084 3
+; parameters for types OS CT CT H1 at LINE(633)
+198 199 218 219 9 0.0 1.046 1
+; parameters for types OS CT CT OH at LINE(594)
+198 199 218 220 9 0.0 0.6025 3
+198 199 218 220 9 0.0 4.9162 2
+; parameters for types H2 CT CT CT at LINE(675)
+200 199 218 216 9 0.0 0.65084 3
+; parameters for types H2 CT CT H1 at LINE(675)
+200 199 218 219 9 0.0 0.65084 3
+; parameters for types H2 CT CT OH at LINE(675)
+200 199 218 220 9 0.0 0.65084 3
+; parameters for types N* CT CT CT at LINE(675)
+201 199 218 216 9 0.0 0.65084 3
+; parameters for types N* CT CT H1 at LINE(675)
+201 199 218 219 9 0.0 0.65084 3
+; parameters for types N* CT CT OH at LINE(675)
+201 199 218 220 9 0.0 0.65084 3
+; parameters for types CT N* CK H5 at LINE(669)
+199 201 202 203 9 180.0 7.1128 2
+; parameters for types CT N* CK NB at LINE(669)
+199 201 202 204 9 180.0 7.1128 2
+; parameters for types CB N* CK H5 at LINE(669)
+215 201 202 203 9 180.0 7.1128 2
+; parameters for types CB N* CK NB at LINE(669)
+215 201 202 204 9 180.0 7.1128 2
+; parameters for types CT N* CB CB at LINE(666)
+199 201 215 205 9 180.0 6.9036 2
+; parameters for types CT N* CB NC at LINE(666)
+199 201 215 214 9 180.0 6.9036 2
+; parameters for types CK N* CB CB at LINE(666)
+202 201 215 205 9 180.0 6.9036 2
+; parameters for types CK N* CB NC at LINE(666)
+202 201 215 214 9 180.0 6.9036 2
+; parameters for types N* CK NB CB at LINE(670)
+201 202 204 205 9 180.0 41.84 2
+; parameters for types H5 CK NB CB at LINE(670)
+203 202 204 205 9 180.0 41.84 2
+; parameters for types CK NB CB C at LINE(667)
+202 204 205 206 9 180.0 10.6692 2
+; parameters for types CK NB CB CB at LINE(667)
+202 204 205 215 9 180.0 10.6692 2
+; parameters for types NB CB C O at LINE(651)
+204 205 206 207 9 180.0 12.552 2
+; parameters for types NB CB C NA at LINE(651)
+204 205 206 208 9 180.0 12.552 2
+; parameters for types CB CB C O at LINE(651)
+215 205 206 207 9 180.0 12.552 2
+; parameters for types CB CB C NA at LINE(651)
+215 205 206 208 9 180.0 12.552 2
+; parameters for types NB CB CB N* at LINE(665)
+204 205 215 201 9 180.0 22.8028 2
+; parameters for types NB CB CB NC at LINE(665)
+204 205 215 214 9 180.0 22.8028 2
+; parameters for types C CB CB N* at LINE(665)
+206 205 215 201 9 180.0 22.8028 2
+; parameters for types C CB CB NC at LINE(665)
+206 205 215 214 9 180.0 22.8028 2
+; parameters for types CB C NA H at LINE(654)
+205 206 208 209 9 180.0 5.6484 2
+; parameters for types CB C NA CA at LINE(654)
+205 206 208 210 9 180.0 5.6484 2
+; parameters for types O C NA H at LINE(654)
+207 206 208 209 9 180.0 5.6484 2
+; parameters for types O C NA CA at LINE(654)
+207 206 208 210 9 180.0 5.6484 2
+; parameters for types C NA CA N2 at LINE(663)
+206 208 210 211 9 180.0 6.276 2
+; parameters for types C NA CA NC at LINE(663)
+206 208 210 214 9 180.0 6.276 2
+; parameters for types H NA CA N2 at LINE(663)
+209 208 210 211 9 180.0 6.276 2
+; parameters for types H NA CA NC at LINE(663)
+209 208 210 214 9 180.0 6.276 2
+; parameters for types NA CA N2 H at LINE(662)
+208 210 211 212 9 180.0 10.0416 2
+; parameters for types NA CA N2 H at LINE(662)
+208 210 211 213 9 180.0 10.0416 2
+; parameters for types NC CA N2 H at LINE(662)
+214 210 211 212 9 180.0 10.0416 2
+; parameters for types NC CA N2 H at LINE(662)
+214 210 211 213 9 180.0 10.0416 2
+; parameters for types NA CA NC CB at LINE(664)
+208 210 214 215 9 180.0 20.0832 2
+; parameters for types N2 CA NC CB at LINE(664)
+211 210 214 215 9 180.0 20.0832 2
+; parameters for types CA NC CB N* at LINE(668)
+210 214 215 201 9 180.0 17.3636 2
+; parameters for types CA NC CB CB at LINE(668)
+210 214 215 205 9 180.0 17.3636 2
+; parameters for types CT CT CT CT at LINE(620)
+196 216 218 199 9 0.0 0.75312 3
+196 216 218 199 9 180.0 1.046 2
+196 216 218 199 9 180.0 0.8368 1
+; parameters for types CT CT CT H1 at LINE(675)
+196 216 218 219 9 0.0 0.65084 3
+; parameters for types CT CT CT OH at LINE(675)
+196 216 218 220 9 0.0 0.65084 3
+; parameters for types H1 CT CT CT at LINE(675)
+217 216 218 199 9 0.0 0.65084 3
+; parameters for types H1 CT CT H1 at LINE(675)
+217 216 218 219 9 0.0 0.65084 3
+; parameters for types H1 CT CT OH at LINE(634)
+217 216 218 220 9 0.0 1.046 1
+; parameters for types OS CT CT CT at LINE(675)
+222 216 218 199 9 0.0 0.65084 3
+; parameters for types OS CT CT H1 at LINE(633)
+222 216 218 219 9 0.0 1.046 1
+; parameters for types OS CT CT OH at LINE(594)
+222 216 218 220 9 0.0 0.6025 3
+222 216 218 220 9 0.0 4.9162 2
+; parameters for types CT CT OS P at LINE(680)
+196 216 222 223 9 0.0 1.60387 3
+; parameters for types H1 CT OS P at LINE(680)
+217 216 222 223 9 0.0 1.60387 3
+; parameters for types CT CT OS P at LINE(680)
+218 216 222 223 9 0.0 1.60387 3
+; parameters for types CT CT OH HO at LINE(612)
+199 218 220 221 9 0.0 0.66944 3
+199 218 220 221 9 0.0 1.046 1
+; parameters for types CT CT OH HO at LINE(612)
+216 218 220 221 9 0.0 0.66944 3
+216 218 220 221 9 0.0 1.046 1
+; parameters for types H1 CT OH HO at LINE(679)
+219 218 220 221 9 0.0 0.69733 3
+; parameters for types CT OS P O2 at LINE(682)
+216 222 223 224 9 0.0 1.046 3
+; parameters for types CT OS P O2 at LINE(682)
+216 222 223 225 9 0.0 1.046 3
+; parameters for types CT OS P OS at LINE(600)
+216 222 223 226 9 0.0 1.046 3
+216 222 223 226 9 0.0 5.0208 2
+; parameters for types OS P OS CI at LINE(556)
+222 223 226 227 9 31.795 0.774797 1
+222 223 226 227 9 351.9596 5.257326 2
+222 223 226 227 9 357.24748 1.484726 3
+; parameters for types O2 P OS CI at LINE(682)
+224 223 226 227 9 0.0 1.046 3
+; parameters for types O2 P OS CI at LINE(682)
+225 223 226 227 9 0.0 1.046 3
+; parameters for types P OS CI H1 at LINE(569)
+223 226 227 228 9 0.0 1.60387 3
+; parameters for types P OS CI H1 at LINE(569)
+223 226 227 229 9 0.0 1.60387 3
+; parameters for types P OS CI CT at LINE(569)
+223 226 227 230 9 0.0 1.60387 3
+; parameters for types OS CI CT H1 at LINE(550)
+226 227 230 231 9 0.0 1.046 1
+; parameters for types OS CI CT OS at LINE(571)
+226 227 230 232 9 0.0 0.65084 3
+; parameters for types OS CI CT CT at LINE(562)
+226 227 230 247 9 190.97653 4.928919 1
+226 227 230 247 9 295.63279 0.385355 2
+226 227 230 247 9 348.09535 4.028481 3
+; parameters for types H1 CI CT H1 at LINE(571)
+228 227 230 231 9 0.0 0.65084 3
+; parameters for types H1 CI CT OS at LINE(548)
+228 227 230 232 9 0.0 1.046 1
+; parameters for types H1 CI CT CT at LINE(571)
+228 227 230 247 9 0.0 0.65084 3
+; parameters for types H1 CI CT H1 at LINE(571)
+229 227 230 231 9 0.0 0.65084 3
+; parameters for types H1 CI CT OS at LINE(548)
+229 227 230 232 9 0.0 1.046 1
+; parameters for types H1 CI CT CT at LINE(571)
+229 227 230 247 9 0.0 0.65084 3
+; parameters for types CI CT OS CT at LINE(546)
+227 230 232 233 9 0.0 1.60247 3
+227 230 232 233 9 180.0 0.4184 2
+; parameters for types H1 CT OS CT at LINE(680)
+231 230 232 233 9 0.0 1.60387 3
+; parameters for types CT CT OS CT at LINE(575)
+247 230 232 233 9 0.0 1.60247 3
+247 230 232 233 9 180.0 0.4184 2
+; parameters for types CI CT CT H1 at LINE(675)
+227 230 247 248 9 0.0 0.65084 3
+; parameters for types CI CT CT CT at LINE(552)
+227 230 247 249 9 0.0 0.75312 3
+227 230 247 249 9 180.0 1.046 2
+227 230 247 249 9 180.0 0.8368 1
+; parameters for types CI CT CT OH at LINE(675)
+227 230 247 253 9 0.0 0.65084 3
+; parameters for types H1 CT CT H1 at LINE(675)
+231 230 247 248 9 0.0 0.65084 3
+; parameters for types H1 CT CT CT at LINE(675)
+231 230 247 249 9 0.0 0.65084 3
+; parameters for types H1 CT CT OH at LINE(634)
+231 230 247 253 9 0.0 1.046 1
+; parameters for types OS CT CT H1 at LINE(633)
+232 230 247 248 9 0.0 1.046 1
+; parameters for types OS CT CT CT at LINE(675)
+232 230 247 249 9 0.0 0.65084 3
+; parameters for types OS CT CT OH at LINE(594)
+232 230 247 253 9 0.0 0.6025 3
+232 230 247 253 9 0.0 4.9162 2
+; parameters for types CT OS CT H2 at LINE(680)
+230 232 233 234 9 0.0 1.60387 3
+; parameters for types CT OS CT N* at LINE(643)
+230 232 233 235 9 0.0 1.60247 3
+230 232 233 235 9 0.0 2.7196 2
+; parameters for types CT OS CT CT at LINE(575)
+230 232 233 249 9 0.0 1.60247 3
+230 232 233 249 9 180.0 0.4184 2
+; parameters for types OS CT N* CM at LINE(603)
+232 233 235 236 9 0.0 10.46 1
+; parameters for types OS CT N* C at LINE(677)
+232 233 235 245 9 0.0 0 0
+; parameters for types H2 CT N* CM at LINE(677)
+234 233 235 236 9 0.0 0 0
+; parameters for types H2 CT N* C at LINE(677)
+234 233 235 245 9 0.0 0 0
+; parameters for types CT CT N* CM at LINE(677)
+249 233 235 236 9 0.0 0 0
+; parameters for types CT CT N* C at LINE(677)
+249 233 235 245 9 0.0 0 0
+; parameters for types OS CT CT CT at LINE(675)
+232 233 249 247 9 0.0 0.65084 3
+; parameters for types OS CT CT H1 at LINE(633)
+232 233 249 250 9 0.0 1.046 1
+; parameters for types OS CT CT OH at LINE(594)
+232 233 249 251 9 0.0 0.6025 3
+232 233 249 251 9 0.0 4.9162 2
+; parameters for types H2 CT CT CT at LINE(675)
+234 233 249 247 9 0.0 0.65084 3
+; parameters for types H2 CT CT H1 at LINE(675)
+234 233 249 250 9 0.0 0.65084 3
+; parameters for types H2 CT CT OH at LINE(675)
+234 233 249 251 9 0.0 0.65084 3
+; parameters for types N* CT CT CT at LINE(675)
+235 233 249 247 9 0.0 0.65084 3
+; parameters for types N* CT CT H1 at LINE(675)
+235 233 249 250 9 0.0 0.65084 3
+; parameters for types N* CT CT OH at LINE(675)
+235 233 249 251 9 0.0 0.65084 3
+; parameters for types CT N* CM H4 at LINE(673)
+233 235 236 237 9 180.0 7.7404 2
+; parameters for types CT N* CM CM at LINE(673)
+233 235 236 238 9 180.0 7.7404 2
+; parameters for types C N* CM H4 at LINE(673)
+245 235 236 237 9 180.0 7.7404 2
+; parameters for types C N* CM CM at LINE(673)
+245 235 236 238 9 180.0 7.7404 2
+; parameters for types CT N* C NC at LINE(653)
+233 235 245 244 9 180.0 6.0668 2
+; parameters for types CT N* C O at LINE(653)
+233 235 245 246 9 180.0 6.0668 2
+; parameters for types CM N* C NC at LINE(653)
+236 235 245 244 9 180.0 6.0668 2
+; parameters for types CM N* C O at LINE(653)
+236 235 245 246 9 180.0 6.0668 2
+; parameters for types N* CM CM HA at LINE(671)
+235 236 238 239 9 180.0 27.8236 2
+; parameters for types N* CM CM CA at LINE(671)
+235 236 238 240 9 180.0 27.8236 2
+; parameters for types H4 CM CM HA at LINE(671)
+237 236 238 239 9 180.0 27.8236 2
+; parameters for types H4 CM CM CA at LINE(671)
+237 236 238 240 9 180.0 27.8236 2
+; parameters for types CM CM CA N2 at LINE(660)
+236 238 240 241 9 180.0 10.6692 2
+; parameters for types CM CM CA NC at LINE(660)
+236 238 240 244 9 180.0 10.6692 2
+; parameters for types HA CM CA N2 at LINE(660)
+239 238 240 241 9 180.0 10.6692 2
+; parameters for types HA CM CA NC at LINE(660)
+239 238 240 244 9 180.0 10.6692 2
+; parameters for types CM CA N2 H at LINE(662)
+238 240 241 242 9 180.0 10.0416 2
+; parameters for types CM CA N2 H at LINE(662)
+238 240 241 243 9 180.0 10.0416 2
+; parameters for types NC CA N2 H at LINE(662)
+244 240 241 242 9 180.0 10.0416 2
+; parameters for types NC CA N2 H at LINE(662)
+244 240 241 243 9 180.0 10.0416 2
+; parameters for types CM CA NC C at LINE(664)
+238 240 244 245 9 180.0 20.0832 2
+; parameters for types N2 CA NC C at LINE(664)
+241 240 244 245 9 180.0 20.0832 2
+; parameters for types CA NC C N* at LINE(655)
+240 244 245 235 9 180.0 16.736 2
+; parameters for types CA NC C O at LINE(655)
+240 244 245 246 9 180.0 16.736 2
+; parameters for types CT CT CT CT at LINE(620)
+230 247 249 233 9 0.0 0.75312 3
+230 247 249 233 9 180.0 1.046 2
+230 247 249 233 9 180.0 0.8368 1
+; parameters for types CT CT CT H1 at LINE(675)
+230 247 249 250 9 0.0 0.65084 3
+; parameters for types CT CT CT OH at LINE(675)
+230 247 249 251 9 0.0 0.65084 3
+; parameters for types H1 CT CT CT at LINE(675)
+248 247 249 233 9 0.0 0.65084 3
+; parameters for types H1 CT CT H1 at LINE(675)
+248 247 249 250 9 0.0 0.65084 3
+; parameters for types H1 CT CT OH at LINE(634)
+248 247 249 251 9 0.0 1.046 1
+; parameters for types OH CT CT CT at LINE(675)
+253 247 249 233 9 0.0 0.65084 3
+; parameters for types OH CT CT H1 at LINE(634)
+253 247 249 250 9 0.0 1.046 1
+; parameters for types OH CT CT OH at LINE(596)
+253 247 249 251 9 0.0 0.6025 3
+253 247 249 251 9 0.0 4.9162 2
+; parameters for types CT CT OH HO at LINE(612)
+230 247 253 254 9 0.0 0.66944 3
+230 247 253 254 9 0.0 1.046 1
+; parameters for types H1 CT OH HO at LINE(679)
+248 247 253 254 9 0.0 0.69733 3
+; parameters for types CT CT OH HO at LINE(612)
+249 247 253 254 9 0.0 0.66944 3
+249 247 253 254 9 0.0 1.046 1
+; parameters for types CT CT OH HO at LINE(612)
+233 249 251 252 9 0.0 0.66944 3
+233 249 251 252 9 0.0 1.046 1
+; parameters for types CT CT OH HO at LINE(612)
+247 249 251 252 9 0.0 0.66944 3
+247 249 251 252 9 0.0 1.046 1
+; parameters for types H1 CT OH HO at LINE(679)
+250 249 251 252 9 0.0 0.69733 3
+
+[ dihedrals ]
+; ai aj ak al funct c0 c1 c2 c3
+; parameters for types CT N* CK CB at LINE(498)
+9 11 12 25 4 180.00 4.184 2
+; parameters for types N* NB CK H5 at LINE(534)
+11 14 12 13 4 180.00 4.6024 2
+; parameters for types CB NA C O at LINE(525)
+15 18 16 17 4 180.00 43.932 2
+; parameters for types C CA NA H at LINE(528)
+16 20 18 19 4 180.00 4.184 2
+; parameters for types CA H N2 H at LINE(527)
+20 22 21 23 4 180.00 4.184 2
+; parameters for types N2 NA CA NC at LINE(520)
+21 18 20 24 4 180.00 4.6024 2
+; parameters for types CT N* CM C at LINE(500)
+43 45 46 55 4 180.00 4.184 2
+; parameters for types N* CM CM H4 at LINE(535)
+45 48 46 47 4 180.00 4.6024 2
+; parameters for types N* NC C O at LINE(525)
+45 54 55 56 4 180.00 43.932 2
+; parameters for types CM CA CM HA at LINE(536)
+46 50 48 49 4 180.00 4.6024 2
+; parameters for types CM N2 CA NC at LINE(518)
+48 51 50 54 4 180.00 4.6024 2
+; parameters for types CA H N2 H at LINE(527)
+50 52 51 53 4 180.00 4.184 2
+; parameters for types CT N* CM C at LINE(500)
+74 76 77 85 4 180.00 2.092 2
+; parameters for types N* CM CM H4 at LINE(535)
+76 79 77 78 4 180.00 2.3012 2
+; parameters for types N* NA C O at LINE(525)
+76 83 85 86 4 180.00 21.966 2
+; parameters for types CM C CM HA at LINE(536)
+77 81 79 80 4 180.00 2.3012 2
+; parameters for types CM NA C O at LINE(525)
+79 83 81 82 4 180.00 21.966 2
+; parameters for types C C NA H at LINE(528)
+81 85 83 84 4 180.00 2.092 2
+; parameters for types CT N* CM C at LINE(500)
+104 106 107 115 4 180.00 2.092 2
+; parameters for types N* CM CM H4 at LINE(535)
+106 109 107 108 4 180.00 2.3012 2
+; parameters for types N* NA C O at LINE(525)
+106 113 115 116 4 180.00 21.966 2
+; parameters for types CM C CM HA at LINE(536)
+107 111 109 110 4 180.00 2.3012 2
+; parameters for types CM NA C O at LINE(525)
+109 113 111 112 4 180.00 21.966 2
+; parameters for types C C NA H at LINE(528)
+111 115 113 114 4 180.00 2.092 2
+; parameters for types CT N* CM C at LINE(500)
+134 136 137 146 4 180.00 2.092 2
+; parameters for types N* CM CM H4 at LINE(535)
+136 139 137 138 4 180.00 2.3012 2
+; parameters for types N* NC C O at LINE(525)
+136 145 146 147 4 180.00 21.966 2
+; parameters for types CM CA CM HA at LINE(536)
+137 141 139 140 4 180.00 2.3012 2
+; parameters for types CM N2 CA NC at LINE(518)
+139 142 141 145 4 180.00 2.3012 2
+; parameters for types CA H N2 H at LINE(527)
+141 143 142 144 4 180.00 2.092 2
+; parameters for types CT N* CK CB at LINE(498)
+165 167 168 181 4 180.00 2.092 2
+; parameters for types N* NB CK H5 at LINE(534)
+167 170 168 169 4 180.00 2.3012 2
+; parameters for types CB NA C O at LINE(525)
+171 174 172 173 4 180.00 21.966 2
+; parameters for types C CA NA H at LINE(528)
+172 176 174 175 4 180.00 2.092 2
+; parameters for types CA H N2 H at LINE(527)
+176 178 177 179 4 180.00 2.092 2
+; parameters for types N2 NA CA NC at LINE(520)
+177 174 176 180 4 180.00 2.3012 2
+; parameters for types CT N* CK CB at LINE(498)
+199 201 202 215 4 180.00 4.184 2
+; parameters for types N* NB CK H5 at LINE(534)
+201 204 202 203 4 180.00 4.6024 2
+; parameters for types CB NA C O at LINE(525)
+205 208 206 207 4 180.00 43.932 2
+; parameters for types C CA NA H at LINE(528)
+206 210 208 209 4 180.00 4.184 2
+; parameters for types CA H N2 H at LINE(527)
+210 212 211 213 4 180.00 4.184 2
+; parameters for types N2 NA CA NC at LINE(520)
+211 208 210 214 4 180.00 4.6024 2
+; parameters for types CT N* CM C at LINE(500)
+233 235 236 245 4 180.00 4.184 2
+; parameters for types N* CM CM H4 at LINE(535)
+235 238 236 237 4 180.00 4.6024 2
+; parameters for types N* NC C O at LINE(525)
+235 244 245 246 4 180.00 43.932 2
+; parameters for types CM CA CM HA at LINE(536)
+236 240 238 239 4 180.00 4.6024 2
+; parameters for types CM N2 CA NC at LINE(518)
+238 241 240 244 4 180.00 4.6024 2
+; parameters for types CA H N2 H at LINE(527)
+240 242 241 243 4 180.00 4.184 2
+
+; Include Position restraint file
+
+; Include water topology
+[ moleculetype ]
+; molname nrexcl
+SOL 2
+
+[ atoms ]
+; id at type res nr res name at name cg nr charge mass
+ 1 OW 1 SOL OW 1 -0.834 16.00000
+ 2 HW 1 SOL HW1 1 0.417 1.00800
+ 3 HW 1 SOL HW2 1 0.417 1.00800
+
+
+[ settles ]
+; OW funct doh dhh
+1 1 0.09572 0.15139
+
+[ exclusions ]
+1 2 3
+2 1 3
+3 1 2
+
+
+
+; Include topology for ions
+[ moleculetype ]
+; molname nrexcl
+IB+ 1 ; big positive ion
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 IB 1 IB+ IB 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+CA 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 C0 1 CA CA 1 2.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+CL 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 Cl 1 CL CL 1 -1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+NA 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 Na 1 NA NA 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+MG 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 MG 1 MG MG 1 2.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+K 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 K 1 K K 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+RB 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 Rb 1 RB RB 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+CS 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 Cs 1 CS CS 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+LI 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 Li 1 LI LI 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+ZN 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 Zn 1 ZN ZN 1 2.00000
+
+[ system ]
+; Name
+30S RIBOSOMAL PROTEIN S15/RNA COMPLEX in water
+
+[ molecules ]
+; Compound #mols
+RNA_chain_B 1
+SOL 2266
+NA 14
+CL 7
diff --git a/regtest/basic/rt-hrex-1/processed.top b/regtest/basic/rt-hrex-1/processed.top
new file mode 100644
index 0000000000000000000000000000000000000000..ee9905f2c788f65575969d4cf73e31dce6b20451
--- /dev/null
+++ b/regtest/basic/rt-hrex-1/processed.top
@@ -0,0 +1,3329 @@
+;
+; File 'topol.top' was generated
+; By user: bussi (3321)
+; On host: tredici.sbp.sissa.it
+; At date: Wed Apr 3 11:55:15 2013
+;
+; This is a standalone topology file
+;
+; It was generated using program:
+; pdb2gmx_mpi_d - VERSION 4.6.1
+;
+; Command line was:
+; pdb2gmx_mpi_d -f hpin.pdb -ff amber99sb_parmbsc0 -water TIP3P
+;
+; Force field was read from current directory or a relative path - path added.
+;
+
+; Include forcefield parameters
+********************************************************************
+* The original ffamber ports were written by Eric J. Sorin, *
+* CSU Long Beach, Dept. of Chem & Biochem, and have now been *
+* integrated with the standard gromacs distribution. *
+* (Please don't blame Eric for errors we might have introduced.) *
+* For the implementation/validation, please read/cite: *
+* Sorin & Pande (2005). Biophys. J. 88(4), 2472-2493. *
+* For related material and updates, please consult *
+* http://chemistry.csulb.edu/ffamber/ *
+********************************************************************
+
+
+[ defaults ]
+; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
+1 2 yes 0.5 0.8333
+
+[ atomtypes ]
+; name at.num mass charge ptype sigma epsilon
+Br 35 79.90 0.0000 A 0.00000e+00 0.00000e+00
+C 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CA 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CB 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CC 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CK 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CM 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CN 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CQ 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CR 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CT 6 12.01 0.0000 A 3.39967e-01 4.57730e-01
+CV 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+CW 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+C* 6 12.01 0.0000 A 3.39967e-01 3.59824e-01
+C0 20 40.08 0.0000 A 3.05240e-01 1.92376e+00
+F 9 19.00 0.0000 A 3.11815e-01 2.55224e-01
+H 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
+HC 1 1.008 0.0000 A 2.64953e-01 6.56888e-02
+H1 1 1.008 0.0000 A 2.47135e-01 6.56888e-02
+H2 1 1.008 0.0000 A 2.29317e-01 6.56888e-02
+H3 1 1.008 0.0000 A 2.11499e-01 6.56888e-02
+HA 1 1.008 0.0000 A 2.59964e-01 6.27600e-02
+H4 1 1.008 0.0000 A 2.51055e-01 6.27600e-02
+H5 1 1.008 0.0000 A 2.42146e-01 6.27600e-02
+HO 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+HS 1 1.008 0.0000 A 1.06908e-01 6.56888e-02
+HW 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+HP 1 1.008 0.0000 A 1.95998e-01 6.56888e-02
+I 53 126.9 0.0000 A 4.18722e-01 1.67360e+00
+Cl 17 35.45 0.0000 A 4.40104e-01 4.18400e-01
+Na 11 22.99 0.0000 A 3.32840e-01 1.15897e-02
+IB 0 131.0 0.0000 A 8.90899e-01 4.18400e-01
+MG 12 24.305 0.0000 A 1.41225e-01 3.74342e+00
+N 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+NA 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+NB 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+NC 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+N2 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+N3 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+N* 7 14.01 0.0000 A 3.25000e-01 7.11280e-01
+O 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
+OW 8 16.00 0.0000 A 3.15061e-01 6.36386e-01
+OH 8 16.00 0.0000 A 3.06647e-01 8.80314e-01
+OS 8 16.00 0.0000 A 3.00001e-01 7.11280e-01
+O2 8 16.00 0.0000 A 2.95992e-01 8.78640e-01
+P 15 30.97 0.0000 A 3.74177e-01 8.36800e-01
+S 16 32.06 0.0000 A 3.56359e-01 1.04600e+00
+SH 16 32.06 0.0000 A 3.56359e-01 1.04600e+00
+CU 29 63.55 0.0000 A 3.39967e-01 3.59824e-01
+FE 26 55.00 0.0000 A 0.00000e+00 0.00000e+00
+K 19 39.10 0.0000 A 4.73602e-01 1.37235e-03
+Rb 37 85.47 0.0000 A 5.26699e-01 7.11280e-04
+Cs 55 132.91 0.0000 A 6.04920e-01 3.37230e-04
+; spc water - use only with spc.itp & settles
+OW_spc 8 15.9994 0.0000 A 3.16557e-01 6.50629e-01
+HW_spc 1 1.0080 0.0000 A 0.00000e+00 0.00000e+00
+Li 3 6.94 0.0000 A 2.02590e-01 7.65672e-02
+Zn 30 65.4 0.0000 A 1.95998e-01 5.23000e-02
+;tip4p-EW
+HW_tip4pew 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+OW_tip4pew 8 16.00 0.0000 A 3.16435e-01 6.80946e-01
+; tip4p
+HW_tip4p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+OW_tip4p 8 16.00 0.0000 A 3.15365e-01 6.48520e-01
+;tip5p
+HW_tip5p 1 1.008 0.0000 A 0.00000e+00 0.00000e+00
+OW_tip5p 8 16.00 0.0000 A 3.12000e-01 6.69440e-01
+; dummy defs
+; MW=Dummy mass for tip4p/EW/5p water extra point charge
+MW 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00
+; Dummy masses for rigid CH3 and NH3 groups
+MCH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00
+MNH3 0 0.0000 0.0000 A 0.00000e+00 0.00000e+00
+;
+; New atomtype for C5' in DNA/RNA (checked with conversion and is the same as CT)
+;
+CI 6 12.01 0.0000 A 3.39967e-01 4.57730e-01
+[ bondtypes ]
+; i j func b0 kb
+ C C 1 0.1525 259408.0 ; new99
+ C OS 1 0.1323 376560.0 ; new99
+ C H4 1 0.1080 307105.6 ; new99
+ C H5 1 0.1080 307105.6 ; new99
+ CA OH 1 0.1364 376560.0 ; new99
+ CM OS 1 0.1240 401664.0 ; new99
+ Cl CT 1 0.1766 194137.6 ; new99
+ Br CT 1 0.1944 133051.2 ; new99
+ I CT 1 0.2166 123846.4 ; new99
+ F CA 1 0.1359 323004.8 ; new99
+ Cl CA 1 0.1727 161502.4 ; new99
+ I CA 1 0.2075 143092.8 ; new99
+ Br CA 1 0.1890 143929.6 ; new99
+ OW HW 1 0.09572 462750.4 ; P water
+ HW HW 1 0.15136 462750.4 ; P water
+ C CA 1 0.14090 392459.2 ; 7,(1986),230; TYR
+ C CB 1 0.14190 374049.6 ; 7,(1986),230; GUA
+ C CM 1 0.14440 343088.0 ; 7,(1986),230; THY,URA
+ C CT 1 0.15220 265265.6 ; 7,(1986),230; AA
+ C N* 1 0.13830 354803.2 ; 7,(1986),230; CYT,URA
+ C NA 1 0.13880 349782.4 ; 7,(1986),230; GUA.URA
+ C NC 1 0.13580 382417.6 ; 7,(1986),230; CYT
+ C O 1 0.12290 476976.0 ; 7,(1986),230; AA,CYT,GUA,THY,URA
+ C O2 1 0.12500 548940.8 ; 7,(1986),230; GLU,ASP
+ C OH 1 0.13640 376560.0 ; 7,(1986),230; TYR
+ CA CA 1 0.14000 392459.2 ; 7,(1986),230; BENZENE,PHE,TRP,TYR
+ CA CB 1 0.14040 392459.2 ; 7,(1986),230; ADE,TRP
+ CA CM 1 0.14330 357313.6 ; 7,(1986),230; CYT
+ CA CT 1 0.15100 265265.6 ; 7,(1986),230; PHE,TYR
+ CA HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; PHE,TRP,TYR
+ CA H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; no assigned
+ CA N2 1 0.13400 402500.8 ; 7,(1986),230; ARG,CYT,GUA
+ CA NA 1 0.13810 357313.6 ; 7,(1986),230; GUA
+ CA NC 1 0.13390 404174.4 ; 7,(1986),230; ADE,CYT,GUA
+ CB CB 1 0.13700 435136.0 ; 7,(1986),230; ADE,GUA
+ CB N* 1 0.13740 364844.8 ; 7,(1986),230; ADE,GUA
+ CB NB 1 0.13910 346435.2 ; 7,(1986),230; ADE,GUA
+ CB NC 1 0.13540 385764.8 ; 7,(1986),230; ADE,GUA
+ CK H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE,GUA
+ CK N* 1 0.13710 368192.0 ; 7,(1986),230; ADE,GUA
+ CK NB 1 0.13040 442667.2 ; 7,(1986),230; ADE,GUA
+ CM CM 1 0.13500 459403.2 ; 7,(1986),230; CYT,THY,URA
+ CM CT 1 0.15100 265265.6 ; 7,(1986),230; THY
+ CM HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA
+ CM H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA
+ CM H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; not assigned
+ CM N* 1 0.13650 374886.4 ; 7,(1986),230; CYT,THY,URA
+ CQ H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE
+ CQ NC 1 0.13240 420073.6 ; 7,(1986),230; ADE
+ CT CT 1 0.15260 259408.0 ; 7,(1986),230; AA, SUGARS
+ CT HC 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, SUGARS
+ CT H1 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, RIBOSE
+ CT H2 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; SUGARS
+ CT H3 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; not assigned
+ CT HP 1 0.10900 284512.0 ; nged from 331; AA-lysine, methyl ammonium cation
+ CT N* 1 0.14750 282001.6 ; 7,(1986),230; ADE,CYT,GUA,THY,URA
+ CT N2 1 0.14630 282001.6 ; 7,(1986),230; ARG
+ CT OH 1 0.14100 267776.0 ; 7,(1986),230; SUGARS
+ CT OS 1 0.14100 267776.0 ; 7,(1986),230; NUCLEIC ACIDS
+ H N2 1 0.10100 363171.2 ; 7,(1986),230; ADE,CYT,GUA,ARG
+ H N* 1 0.10100 363171.2 ; plain unmethylated bases ADE,CYT,GUA,ARG
+ H NA 1 0.10100 363171.2 ; 7,(1986),230; GUA,URA,HIS
+ HO OH 1 0.09600 462750.4 ; 7,(1986),230; SUGARS,SER,TYR
+ HO OS 1 0.09600 462750.4 ; 7,(1986),230; NUCLEOTIDE ENDS
+ O2 P 1 0.14800 439320.0 ; 7,(1986),230; NA PHOSPHATES
+ OH P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES
+ OS P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES
+ C* HC 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes, not needed AA
+ C N 1 0.13350 410032.0 ; 7,(1986),230; AA
+ C* CB 1 0.14590 324678.4 ; 7,(1986),230; TRP
+ C* CT 1 0.14950 265265.6 ; 7,(1986),230; TRP
+ C* CW 1 0.13520 456892.8 ; 7,(1986),230; TRP
+ CA CN 1 0.14000 392459.2 ; 7,(1986),230; TRP
+ CB CN 1 0.14190 374049.6 ; 7,(1986),230; TRP
+ CC CT 1 0.15040 265265.6 ; 7,(1986),230; HIS
+ CC CV 1 0.13750 428441.6 ; 7,(1986),230; HIS(delta)
+ CC CW 1 0.13710 433462.4 ; 7,(1986),230; HIS(epsilon)
+ CC NA 1 0.13850 353129.6 ; 7,(1986),230; HIS
+ CC NB 1 0.13940 343088.0 ; 7,(1986),230; HIS
+ CN NA 1 0.13800 358150.4 ; 7,(1986),230; TRP
+ CR H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS
+ CR NA 1 0.13430 399153.6 ; 7,(1986),230; HIS
+ CR NB 1 0.13350 408358.4 ; 7,(1986),230; HIS
+ CT N 1 0.14490 282001.6 ; 7,(1986),230; AA
+ CT N3 1 0.14710 307105.6 ; 7,(1986),230; LYS
+ CT S 1 0.18100 189953.6 ; ged from 222.0 based on dimethylS nmodes
+ CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes
+ CV H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; HIS
+ CV NB 1 0.13940 343088.0 ; 7,(1986),230; HIS
+ CW H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS(epsilon,+)
+ CW NA 1 0.13810 357313.6 ; 7,(1986),230; HIS,TRP
+ H N 1 0.10100 363171.2 ; 7,(1986),230; AA
+ H N3 1 0.10100 363171.2 ; 7,(1986),230; LYS
+ HS SH 1 0.13360 229283.2 ; 7,(1986),230; CYS
+ S S 1 0.20380 138908.8 ; 7,(1986),230; CYX (SCHERAGA)
+ CT F 1 0.13800 307105.6 ; 13,(1992),963;CF4; R0=1.332 FOR CHF3
+;
+; New atomtype for C5' in DNA/RNA (checked with conversion and is the same as CT)
+;
+ CI H1 1 0.10900 284512.0
+ CI CT 1 0.15260 259408.0
+ CI OH 1 0.14100 267776.0
+ CI OS 1 0.14100 267776.0
+
+
+[ constrainttypes ]
+; this section is implemented manually from bond & angle values
+
+; constraints for rigid CH3 groups
+ MCH3 CT 2 0.166426
+ MCH3 S 2 0.193875
+ MCH3 MCH3 2 0.092163
+; constraints for rigid NH3 groups
+ MNH3 CT 2 0.158254
+ MNH3 MNH3 2 0.080229
+
+; angle-derived constraints for OH and SH groups in proteins
+; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
+ C HO 2 0.195074
+ CA HO 2 0.195074
+ CT HO 2 0.194132
+ CT HS 2 0.235935
+
+
+
+[ angletypes ]
+; i j k func th0 cth
+HW OW HW 1 104.520 836.800 ; TIP3P water
+HW HW OW 1 127.740 0.000 ; (found in crystallographic water with 3 bonds)
+C C O 1 120.000 669.440 ; new99
+C C OH 1 120.000 669.440 ; new99
+CT C CT 1 117.000 527.184 ; new99
+CT C OS 1 115.000 669.440 ; new99
+O C OS 1 125.000 669.440 ; new99
+H4 C C 1 120.000 418.400 ; new99
+H4 C CM 1 115.000 418.400 ; new99
+H4 C CT 1 115.000 418.400 ; new99
+H4 C O 1 120.000 418.400 ; new99
+H4 C OH 1 120.000 418.400 ; new99
+H5 C N 1 120.000 418.400 ; new99
+H5 C O 1 119.000 418.400 ; new99
+H5 C OH 1 107.000 418.400 ; new99
+H5 C OS 1 107.000 418.400 ; new99
+CA CA OH 1 120.000 585.760 ; new99
+CA OH HO 1 113.000 418.400 ; new99
+F CA CA 1 121.000 585.760 ; new99
+Cl CA CA 1 118.800 585.760 ; new99
+Br CA CA 1 118.800 585.760 ; new99
+I CA CA 1 118.800 585.760 ; new99
+CM CM OS 1 125.000 669.440 ; new99
+H4 CM OS 1 113.000 418.400 ; new99
+HA CM HA 1 120.000 292.880 ; new99
+HA CM CT 1 120.000 418.400 ; new99
+H1 CT CM 1 109.500 418.400 ; new99
+HC CT CM 1 109.500 418.400 ; new99
+C CT OS 1 109.500 502.080 ; new99
+CM CT CT 1 111.000 527.184 ; new99
+CM CT OS 1 109.500 418.400 ; new99
+CT CT CA 1 114.000 527.184 ; new99
+OS CT OS 1 101.000 502.080 ; new99
+F CT CT 1 109.000 418.400 ; new99
+F CT H2 1 109.500 418.400 ; new99
+Cl CT CT 1 108.500 418.400 ; new99
+Cl CT H1 1 108.500 418.400 ; new99
+Br CT CT 1 108.000 418.400 ; new99
+Br CT H1 1 106.500 418.400 ; new99
+I CT CT 1 106.000 418.400 ; new99
+CB C NA 1 111.300 585.760 ; NA
+CB C O 1 128.800 669.440 ;
+CM C NA 1 114.100 585.760 ;
+CM C O 1 125.300 669.440 ;
+CT C O 1 120.400 669.440 ;
+CT C O2 1 117.000 585.760 ;
+CT C OH 1 110.000 669.440 ; new99
+N* C NA 1 115.400 585.760 ;
+N* C NC 1 118.600 585.760 ;
+N* C O 1 120.900 669.440 ;
+NA C O 1 120.600 669.440 ;
+NC C O 1 122.500 669.440 ;
+CT C N 1 116.600 585.760 ; AA general
+N C O 1 122.900 669.440 ; AA general
+O C O 1 126.000 669.440 ; AA COO- terminal residues
+O2 C O2 1 126.000 669.440 ; AA GLU (SCH JPC 79,2379)
+O C OH 1 120.000 669.440 ;
+CA C CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA tyr
+CA C OH 1 120.000 585.760 ; AA tyr
+C CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
+CA CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
+CA CA CB 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
+CA CA CT 1 120.000 585.760 ;
+CA CA HA 1 120.000 418.400 ; new99
+CA CA H4 1 120.000 418.400 ; new99
+CB CA HA 1 120.000 418.400 ; new99
+CB CA H4 1 120.000 418.400 ; new99
+CB CA N2 1 123.500 585.760 ;
+CB CA NC 1 117.300 585.760 ;
+CM CA N2 1 120.100 585.760 ;
+CM CA NC 1 121.500 585.760 ;
+N2 CA NA 1 116.000 585.760 ;
+N2 CA NC 1 119.300 585.760 ;
+NA CA NC 1 123.300 585.760 ;
+C CA HA 1 120.000 418.400 ; new99 tyr
+N2 CA N2 1 120.000 585.760 ; AA arg
+CN CA HA 1 120.000 418.400 ; new99 trp
+CA CA CN 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+C CB CB 1 119.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA gua
+C CB NB 1 130.000 585.760 ;
+CA CB CB 1 117.300 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA ade
+CA CB NB 1 132.400 585.760 ;
+CB CB N* 1 106.200 585.760 ;
+CB CB NB 1 110.400 585.760 ;
+CB CB NC 1 127.700 585.760 ;
+N* CB NC 1 126.200 585.760 ;
+C* CB CA 1 134.900 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+C* CB CN 1 108.800 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+CA CB CN 1 116.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+H5 CK N* 1 123.050 418.400 ; new99
+H5 CK NB 1 123.050 418.400 ; new99
+N* CK NB 1 113.900 585.760 ;
+C CM CM 1 120.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA thy
+C CM CT 1 119.700 585.760 ;
+C CM HA 1 119.700 418.400 ; new99
+C CM H4 1 119.700 418.400 ; new99
+CA CM CM 1 117.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA cyt
+CA CM HA 1 123.300 418.400 ; new99
+CA CM H4 1 123.300 418.400 ; new99
+CM CM CT 1 119.700 585.760 ;
+CM CM HA 1 119.700 418.400 ; new99
+CM CM H4 1 119.700 418.400 ; new99
+CM CM N* 1 121.200 585.760 ;
+H4 CM N* 1 119.100 418.400 ; new99
+H5 CQ NC 1 115.450 418.400 ; new99
+NC CQ NC 1 129.100 585.760 ;
+CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT CT 1 109.500 334.720 ;
+CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes
+CT CT N* 1 109.500 418.400 ;
+CT CT OH 1 109.500 418.400 ;
+CT CT OS 1 109.500 418.400 ;
+HC CT HC 1 109.500 292.880 ;
+H1 CT H1 1 109.500 292.880 ;
+HP CT HP 1 109.500 292.880 ; AA lys, ch3nh4+
+H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
+H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
+H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes
+H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
+H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
+N* CT OS 1 109.500 418.400 ;
+H1 CT N 1 109.500 418.400 ; AA general changed based on NMA nmodes
+C CT H1 1 109.500 418.400 ; AA general changed based on NMA nmodes
+C CT HP 1 109.500 418.400 ; AA zwitterion changed based on NMA nmodes
+H1 CT S 1 109.500 418.400 ; AA cys changed based on NMA nmodes
+H1 CT SH 1 109.500 418.400 ; AA cyx changed based on NMA nmodes
+CT CT S 1 114.700 418.400 ; AA cyx (SCHERAGA JPC 79,1428)
+CT CT SH 1 108.600 418.400 ; AA cys
+H2 CT H2 1 109.500 292.880 ; AA lys
+H1 CT N2 1 109.500 418.400 ; AA arg changed based on NMA nmodes
+HP CT N3 1 109.500 418.400 ; AA lys, ch3nh3+, changed based on NMA nmodes
+CA CT CT 1 114.000 527.184 ; AA phe tyr (SCH JPC 79,2379)
+C CT HC 1 109.500 418.400 ; AA gln changed based on NMA nmodes
+C CT N 1 110.100 527.184 ; AA general
+CT CT N2 1 111.200 669.440 ; AA arg (JCP 76, 1439)
+CT CT N 1 109.700 669.440 ; AA ala, general (JACS 94, 2657)
+C CT CT 1 111.100 527.184 ; AA general
+CA CT HC 1 109.500 418.400 ; AA tyr changed based on NMA nmodes
+CT CT N3 1 111.200 669.440 ; AA lys (JCP 76, 1439)
+CC CT CT 1 113.100 527.184 ; AA his
+CC CT HC 1 109.500 418.400 ; AA his changed based on NMA nmodes
+C CT N3 1 111.200 669.440 ; AA amino terminal residues
+C* CT CT 1 115.600 527.184 ; AA trp
+C* CT HC 1 109.500 418.400 ; AA trp changed based on NMA nmodes
+CT CC NA 1 120.000 585.760 ; AA his
+CT CC CV 1 120.000 585.760 ; AA his
+CT CC NB 1 120.000 585.760 ; AA his
+CV CC NA 1 120.000 585.760 ; AA his
+CW CC NA 1 120.000 585.760 ; AA his
+CW CC NB 1 120.000 585.760 ; AA his
+CT CC CW 1 120.000 585.760 ; AA his
+H5 CR NA 1 120.000 418.400 ; new99 his
+H5 CR NB 1 120.000 418.400 ; new99 his
+NA CR NA 1 120.000 585.760 ; AA his
+NA CR NB 1 120.000 585.760 ; AA his
+CC CV H4 1 120.000 418.400 ; new99 his
+CC CV NB 1 120.000 585.760 ; AA his
+H4 CV NB 1 120.000 418.400 ; new99 his
+CC CW H4 1 120.000 418.400 ; new99 his
+CC CW NA 1 120.000 585.760 ; AA his
+H4 CW NA 1 120.000 418.400 ; new99 his
+C* CW H4 1 120.000 418.400 ; new99 trp
+C* CW NA 1 108.700 585.760 ; AA trp
+CT C* CW 1 125.000 585.760 ; AA trp
+CB C* CT 1 128.600 585.760 ; AA trp
+CB C* CW 1 106.400 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+CA CN NA 1 132.800 585.760 ; AA trp
+CB CN NA 1 104.400 585.760 ; AA trp
+CA CN CB 1 122.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
+C N CT 1 121.900 418.400 ; AA general
+C N H 1 120.000 418.400 ; new99 general, gln, asn,changed based on NMA nmodes
+CT N H 1 118.040 418.400 ; new99 general, changed based on NMA nmodes
+CT N CT 1 118.000 418.400 ; AA pro (DETAR JACS 99,1232)
+H N H 1 120.000 292.880 ; ade,cyt,gua,gln,asn **
+C N* CM 1 121.600 585.760 ;
+C N* CT 1 117.600 585.760 ;
+C N* H 1 119.200 418.400 ; new99
+CB N* CK 1 105.400 585.760 ;
+CB N* CT 1 125.800 585.760 ;
+CB N* H 1 125.800 418.400 ; new99
+CK N* CT 1 128.800 585.760 ;
+CK N* H 1 128.800 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes
+CM N* CT 1 121.200 585.760 ;
+CM N* H 1 121.200 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes
+CA N2 H 1 120.000 418.400 ; new99
+H N2 H 1 120.000 292.880 ;
+CT N2 H 1 118.400 418.400 ; new99 arg
+CA N2 CT 1 123.200 418.400 ; AA arg
+CT N3 H 1 109.500 418.400 ; AA lys, changed based on NMA nmodes
+CT N3 CT 1 109.500 418.400 ; AA pro/nt
+H N3 H 1 109.500 292.880 ; AA lys, AA(end)
+C NA C 1 126.400 585.760 ;
+C NA CA 1 125.200 585.760 ;
+C NA H 1 116.800 418.400 ; new99
+CA NA H 1 118.000 418.400 ; new99
+CC NA CR 1 120.000 585.760 ; AA his
+CC NA H 1 120.000 418.400 ; new99 his
+CR NA CW 1 120.000 585.760 ; AA his
+CR NA H 1 120.000 418.400 ; new99 his
+CW NA H 1 120.000 418.400 ; new99 his
+CN NA CW 1 111.600 585.760 ; AA trp
+CN NA H 1 123.100 418.400 ; new99 trp
+CB NB CK 1 103.800 585.760 ;
+CC NB CR 1 117.000 585.760 ; AA his
+CR NB CV 1 117.000 585.760 ; AA his
+C NC CA 1 120.500 585.760 ;
+CA NC CB 1 112.200 585.760 ;
+CA NC CQ 1 118.600 585.760 ;
+CB NC CQ 1 111.000 585.760 ;
+C OH HO 1 113.000 418.400 ; new99
+CT OH HO 1 108.500 460.240 ;
+HO OH P 1 108.500 376.560 ;
+CT OS CT 1 109.500 502.080 ;
+CT OS P 1 120.500 836.800 ;
+P OS P 1 120.500 836.800 ;
+O2 P OH 1 108.230 376.560 ;
+O2 P O2 1 119.900 1171.520 ;
+O2 P OS 1 108.230 836.800 ;
+OH P OS 1 102.600 376.560 ;
+OS P OS 1 102.600 376.560 ;
+CT S CT 1 98.900 518.816 ; AA met
+CT S S 1 103.700 569.024 ; AA cyx (SCHERAGA JPC 79,1428)
+CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes
+HS SH HS 1 92.070 292.880 ; AA cys
+F CT F 1 109.100 644.336 ; JCC,13,(1992),963;
+F CT H1 1 109.500 418.400 ; new99
+N C N 1 120.000 585.760 ; Added for Urea (same as N2-CA-N2) - EJS
+;
+; New atomtype for C5' in DNA/RNA (checked with conversion and is the same as CT)
+;
+CT CI H1 1 109.500 418.400
+H1 CI H1 1 109.500 292.880
+CI CT H1 1 109.500 418.400
+CI CT OS 1 109.500 418.400
+CI CT CT 1 109.500 334.720
+H1 CI OS 1 109.500 418.400
+CT CI OS 1 109.500 418.400
+CI OS P 1 120.500 836.800
+H1 CI OH 1 109.500 418.400
+CT CI OH 1 109.500 418.400
+CI OH HO 1 108.500 460.240
+
+[ dihedraltypes ]
+;i j k l func phase kd pn
+CA CA CA OH 4 180.00 4.60240 2 ; new99
+H5 O C OH 4 180.00 4.60240 2 ; new99
+H5 O C OS 4 180.00 4.60240 2 ; new99
+CM CT CM HA 4 180.00 4.60240 2 ; new99
+CA CA CA Br 4 180.00 4.60240 2 ; new99
+CM H4 C O 4 180.00 4.60240 2 ; new99
+C CT N H 4 180.00 4.60240 2 ; new99
+C CT N O 4 180.00 4.60240 2 ; new99
+CB CK N* CT 4 180.00 4.18400 2 ;
+CK CB N* CT 4 180.00 4.18400 2 ;
+C CM N* CT 4 180.00 4.18400 2 ; dac guess, 9/94
+CT N* C CM 4 180.00 4.18400 2 ;
+CM C CM CT 4 180.00 4.60240 2 ;
+CT O C OH 4 180.00 43.93200 2 ;
+NA CV CC CT 4 180.00 4.60240 2 ;
+NB CW CC CT 4 180.00 4.60240 2 ;
+NA CW CC CT 4 180.00 4.60240 2 ;
+CW CB C* CT 4 180.00 4.60240 2 ;
+CA CA CA CT 4 180.00 4.60240 2 ;
+C CM CM CT 4 180.00 4.60240 2 ; dac guess, 9/94
+NC CM CA N2 4 180.00 4.60240 2 ; dac guess, 9/94
+CB NC CA N2 4 180.00 4.60240 2 ; dac, 10/94
+NA NC CA N2 4 180.00 4.60240 2 ; dac, 10/94
+CA CA C OH 4 180.00 4.60240 2 ;
+CT CV CC NA 4 180.00 4.60240 2 ;
+CT CW CC NB 4 180.00 4.60240 2 ;
+CT CW CC NA 4 180.00 4.60240 2 ;
+CB CT C* CW 4 180.00 4.60240 2 ;
+CM N2 CA NC 4 180.00 4.60240 2 ;
+CB N2 CA NC 4 180.00 4.60240 2 ;
+N2 NA CA NC 4 180.00 4.60240 2 ;
+N N C O 4 180.00 43.93200 2 ; urea
+X O2 C O2 4 180.00 43.93200 2 ; JCC,7,(1986),230
+X N2 CA N2 4 180.00 43.93200 2 ; JCC,7,(1986),230
+X CT N CT 4 180.00 4.18400 2 ; JCC,7,(1986),230
+X X C O 4 180.00 43.93200 2 ; JCC,7,(1986),230
+X X N H 4 180.00 4.18400 2 ; JCC,7,(1986),230
+X X N2 H 4 180.00 4.18400 2 ; JCC,7,(1986),230
+X X NA H 4 180.00 4.18400 2 ; JCC,7,(1986),230
+X X CA HA 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
+X X CW H4 4 180.00 4.60240 2 ;
+X X CR H5 4 180.00 4.60240 2 ;
+X X CV H4 4 180.00 4.60240 2 ;
+X X CQ H5 4 180.00 4.60240 2 ;
+X X CK H5 4 180.00 4.60240 2 ;
+X X CM H4 4 180.00 4.60240 2 ;
+X X CM HA 4 180.00 4.60240 2 ;
+X X CA H4 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
+X X CA H5 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
+
+
+[ dihedraltypes ]
+;i j k l func
+;
+; New dihedrals for C5' in DNA/RNA
+;
+ CT OS CT CI 9 0.0 1.60247 3
+ CT OS CT CI 9 180.0 0.41840 2
+ H1 CI CT OS 9 0.0 1.04600 1
+ H1 CI CT OH 9 0.0 1.04600 1
+ H1 CT CI OS 9 0.0 1.04600 1
+ H1 CT CI OH 9 0.0 1.04600 1
+ CI CT CT CT 9 0.0 0.75312 3
+ CI CT CT CT 9 180.0 1.04600 2
+ CI CT CT CT 9 180.0 0.83680 1
+;
+ OS P OS CI 9 31.795 0.774797 1 ; alpha (6DP after conversion, as 6DP given in paper)
+ OS P OS CI 9 351.9596 5.257326 2 ; alpha
+ OS P OS CI 9 357.24748 1.484726 3 ; alpha
+ OH P OS CI 9 31.795 0.774797 1 ; alpha
+ OH P OS CI 9 351.9596 5.257326 2 ; alpha
+ OH P OS CI 9 357.24748 1.484726 3 ; alpha
+ CT CT CI OS 9 190.97653 4.928919 1 ; gamma
+ CT CT CI OS 9 295.63279 0.385355 2 ; gamma
+ CT CT CI OS 9 348.09535 4.028481 3 ; gamma
+ CT CT CI OH 9 190.97653 4.928919 1 ; gamma
+ CT CT CI OH 9 295.63279 0.385355 2 ; gamma
+ CT CT CI OH 9 348.09535 4.028481 3 ; gamma
+;
+ X CI OS X 9 0.0 1.60387 3
+ X CI OH X 9 0.0 0.69733 3
+ X CI CT X 9 0.0 0.65084 3
+;
+; Back to normal dihedrals
+;
+ CT CT OS CT 9 0.0 1.60247 3 ;
+ CT CT OS CT 9 180.0 0.41840 2 ;
+ C N CT C 9 0.0 1.12968 2 ; new for 99sb
+ C N CT C 9 0.0 1.75728 3 ; new for 99sb
+ N CT C N 9 180.0 1.88280 1 ; new for 99sb
+ N CT C N 9 180.0 6.61072 2 ; new for 99sb
+ N CT C N 9 180.0 2.30120 3 ; new for 99sb
+ CT CT N C 9 0.0 8.36800 1 ; new for 99sb
+ CT CT N C 9 0.0 8.36800 2 ; new for 99sb
+ CT CT N C 9 0.0 1.67360 3 ; new for 99sb
+ CT CT C N 9 0.0 0.83680 1 ; new for 99sb
+ CT CT C N 9 0.0 0.83680 2 ; new for 99sb
+ CT CT C N 9 0.0 1.67360 3 ; new for 99sb
+ H N C O 9 180.0 10.46000 2 ; JCC,7,(1986),230
+ H N C O 9 0.0 8.36800 1 ; J.C.cistrans-NMA DE
+ CT S S CT 9 0.0 14.64400 2 ; JCC,7,(1986),230
+ CT S S CT 9 0.0 2.51040 3 ; JCC,7,(1986),230
+ OS CT CT OS 9 0.0 0.60250 3 ; parm98, TC,PC,PAK
+ OS CT CT OS 9 0.0 4.91620 2 ; Piotr et al.
+ OS CT CT OH 9 0.0 0.60250 3 ; parm98, TC,PC,PAK
+ OS CT CT OH 9 0.0 4.91620 2 ; parm98, TC,PC,PAK
+ OH CT CT OH 9 0.0 0.60250 3 ; parm98, TC,PC,PAK
+ OH CT CT OH 9 0.0 4.91620 2 ; parm98, TC,PC,PAK
+ OH P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230
+ OH P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2
+ OS P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230
+ OS P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2
+ OS CT N* CK 9 0.0 10.46000 1 ; parm98, TC,PC,PAK
+ OS CT N* CM 9 0.0 10.46000 1 ; parm98, TC,PC,PAK
+ H1 CT C O 9 0.0 3.34720 1 ; Junmei et al, 1999
+ H1 CT C O 9 180.0 0.33472 3 ; Junmei et al, 1999
+ HC CT C O 9 0.0 3.34720 1 ; Junmei et al, 1999
+ HC CT C O 9 180.0 0.33472 3 ; Junmei et al, 1999
+ HC CT CT HC 9 0.0 0.62760 3 ; Junmei et al, 1999
+ HC CT CT CT 9 0.0 0.66944 3 ; Junmei et al, 1999
+ HC CT CM CM 9 180.0 1.58992 3 ; Junmei et al, 1999
+ HC CT CM CM 9 0.0 4.81160 1 ; Junmei et al, 1999
+ HO OH CT CT 9 0.0 0.66944 3 ; Junmei et al, 1999
+ HO OH CT CT 9 0.0 1.04600 1 ; Junmei et al, 1999
+ HO OH C O 9 180.0 9.62320 2 ; Junmei et al, 1999
+ HO OH C O 9 0.0 7.94960 1 ; Junmei et al, 1999
+ CM CM C O 9 180.0 9.10020 2 ; Junmei et al, 1999
+ CM CM C O 9 0.0 1.25520 3 ; Junmei et al, 1999
+ CT CM CM CT 9 180.0 27.82360 2 ; Junmei et al, 1999
+ CT CM CM CT 9 180.0 7.94960 1 ; Junmei et al, 1999
+ CT CT CT CT 9 0.0 0.75312 3 ; Junmei et al, 1999
+ CT CT CT CT 9 180.0 1.04600 2 ; Junmei et al, 1999
+ CT CT CT CT 9 180.0 0.83680 1 ; Junmei et al, 1999
+ CT CT OS C 9 0.0 1.60247 3 ; Junmei et al, 1999
+ CT CT OS C 9 180.0 3.34720 1 ; Junmei et al, 1999
+ CT OS CT OS 9 0.0 0.41840 3 ; Junmei et al, 1999
+ CT OS CT OS 9 180.0 3.55640 2 ; Junmei et al, 1999
+ CT OS CT OS 9 180.0 5.64840 1 ; Junmei et al, 1999
+ O C OS CT 9 180.0 11.29680 2 ; Junmei et al, 1999
+ O C OS CT 9 180.0 5.85760 1 ; Junmei et al, 1999
+ F CT CT F 9 180.0 5.02080 1 ; Junmei et al, 1999
+ Cl CT CT Cl 9 180.0 1.88280 1 ; Junmei et al, 1999
+ Br CT CT Br 9 0.0 0.00000 0 ; Junmei et al, 1999
+ H1 CT CT OS 9 0.0 1.04600 1 ; Junmei et al, 1999
+ H1 CT CT OH 9 0.0 1.04600 1 ; Junmei et al, 1999
+ H1 CT CT F 9 0.0 0.79496 1 ; Junmei et al, 1999
+ H1 CT CT Cl 9 0.0 1.04600 1 ; Junmei et al, 1999
+ H1 CT CT Br 9 0.0 2.30120 1 ; Junmei et al, 1999
+ HC CT CT OS 9 0.0 1.04600 1 ; Junmei et al, 1999
+ HC CT CT OH 9 0.0 1.04600 1 ; Junmei et al, 1999
+ HC CT CT F 9 0.0 0.79496 1 ; Junmei et al, 1999
+ HC CT CT Cl 9 0.0 1.04600 1 ; Junmei et al, 1999
+ HC CT CT Br 9 0.0 2.30120 1 ; Junmei et al, 1999
+ CT OS CT N* 9 0.0 1.60247 3 ; parm98.dat, TC,PC,PAK
+ CT OS CT N* 9 0.0 2.71960 2 ; Piotr et al.
+ X C C X 9 180.0 15.16700 2 ; Junmei et al, 1999
+ X C O X 9 180.0 11.71520 2 ; Junmei et al, 1999
+ X C OS X 9 180.0 11.29680 2 ; Junmei et al, 1999
+ X CA OH X 9 180.0 3.76560 2 ; Junmei et al, 99
+ X CM OS X 9 180.0 4.39320 2 ; Junmei et al, 1999
+ X C CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6
+ X C CB X 9 180.0 12.55200 2 ; intrpol.bsd.on C6H6
+ X C CM X 9 180.0 9.10020 2 ; intrpol.bsd.on C6H6
+ X C N* X 9 180.0 6.06680 2 ; JCC,7,(1986),230
+ X C NA X 9 180.0 5.64840 2 ; JCC,7,(1986),230
+ X C NC X 9 180.0 16.73600 2 ; JCC,7,(1986),230
+ X C OH X 9 180.0 9.62320 2 ; Junmei et al, 1999
+ X C CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X CA CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6
+ X CA CB X 9 180.0 14.64400 2 ; intrpol.bsd.on C6H6
+ X CA CM X 9 180.0 10.66920 2 ; intrpol.bsd.on C6H6
+ X CA CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X CA N2 X 9 180.0 10.04160 2 ; reinterpolated 93'
+ X CA NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230
+ X CA NC X 9 180.0 20.08320 2 ; JCC,7,(1986),230
+ X CB CB X 9 180.0 22.80280 2 ; intrpol.bsd.on C6H6
+ X CB N* X 9 180.0 6.90360 2 ; JCC,7,(1986),230
+ X CB NB X 9 180.0 10.66920 2 ; JCC,7,(1986),230
+ X CB NC X 9 180.0 17.36360 2 ; JCC,7,(1986),230
+ X CK N* X 9 180.0 7.11280 2 ; JCC,7,(1986),230
+ X CK NB X 9 180.0 41.84000 2 ; JCC,7,(1986),230
+ X CM CM X 9 180.0 27.82360 2 ; intrpol.bsd.on C6H6
+ X CM CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X CM N* X 9 180.0 7.74040 2 ; JCC,7,(1986),230
+ X CQ NC X 9 180.0 28.45120 2 ; JCC,7,(1986),230
+ X CT CT X 9 0.0 0.65084 3 ; JCC,7,(1986),230
+ X CT N X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X CT N* X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X CT N2 X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X CT OH X 9 0.0 0.69733 3 ; JCC,7,(1986),230
+ X CT OS X 9 0.0 1.60387 3 ; JCC,7,(1986),230
+ X OH P X 9 0.0 1.04600 3 ; JCC,7,(1986),230
+ X OS P X 9 0.0 1.04600 3 ; JCC,7,(1986),230
+ X C N X 9 180.0 10.46000 2 ; AA,NMA
+ X CT N3 X 9 0.0 0.65084 3 ; JCC,7,(1986),230
+ X CT S X 9 0.0 1.39467 3 ; JCC,7,(1986),230
+ X CT SH X 9 0.0 1.04600 3 ; JCC,7,(1986),230
+ X C* CB X 9 180.0 7.00820 2 ; intrpol.bsd.onC6H6aa
+ X C* CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X C* CW X 9 180.0 27.30060 2 ; intrpol.bsd.on C6H6
+ X CA CN X 9 180.0 15.16700 2 ; reinterpolated 93'
+ X CB CN X 9 180.0 12.55200 2 ; reinterpolated 93'
+ X CC CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230
+ X CC CV X 9 180.0 21.54760 2 ; intrpol.bsd.on C6H6
+ X CC CW X 9 180.0 22.48900 2 ; intrpol.bsd.on C6H6
+ X CC NA X 9 180.0 5.85760 2 ; JCC,7,(1986),230
+ X CC NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230
+ X CN NA X 9 180.0 6.38060 2 ; reinterpolated 93'
+ X CR NA X 9 180.0 9.72780 2 ; JCC,7,(1986),230
+ X CR NB X 9 180.0 20.92000 2 ; JCC,7,(1986),230
+ X CV NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230
+ X CW NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230
+[ implicit_genborn_params ]
+
+; atype sar st pi gbr hct
+;Br 0.1 1 1 0.125 0.85 ; H
+C 0.172 1 1.554 0.1875 0.72 ; C
+CA 0.18 1 1.037 0.1875 0.72 ; C
+CB 0.172 0.012 1.554 0.1875 0.72 ; C
+CC 0.172 1 1.554 0.1875 0.72 ; C
+CN 0.172 0.012 1.554 0.1875 0.72 ; C
+CR 0.18 1 1.073 0.1875 0.72 ; C
+CT 0.18 1 1.276 0.190 0.72 ; C
+CV 0.18 1 1.073 0.1875 0.72 ; C
+CW 0.18 1 1.073 0.1875 0.72 ; C
+C* 0.172 0.012 1.554 0.1875 0.72 ; C
+H 0.1 1 1 0.115 0.85 ; H
+HC 0.1 1 1 0.125 0.85 ; H
+H1 0.1 1 1 0.125 0.85 ; H
+HA 0.1 1 1 0.125 0.85 ; H
+H4 0.1 1 1 0.115 0.85 ; H
+H5 0.1 1 1 0.125 0.85 ; H
+HO 0.1 1 1 0.105 0.85 ; H
+HS 0.1 1 1 0.125 0.85 ; H
+HP 0.1 1 1 0.125 0.85 ; H
+N 0.155 1 1.028 0.17063 0.79 ; N
+NA 0.155 1 1.028 0.17063 0.79 ; N
+NB 0.155 1 1.215 0.17063 0.79 ; N
+N2 0.16 1 1.215 0.17063 0.79 ; N
+N3 0.16 1 1.215 0.1625 0.79 ; N
+O 0.15 1 0.926 0.148 0.85 ; O
+OH 0.152 1 1.080 0.1535 0.85 ; O
+O2 0.17 1 0.922 0.148 0.85 ; O
+S 0.18 1 1.121 0.1775 0.96 ; S
+SH 0.18 1 1.121 0.1775 0.96 ; S
+
+; masscenters for vsites do not have gbsa parameters
+
+MNH3 0 0 0 0 0
+MCH3 0 0 0 0 0
+
+
+
+[ moleculetype ]
+; Name nrexcl
+RNA_chain_B 3
+
+[ atoms ]
+; nr type resnr residue atom cgnr charge mass typeB chargeB massB
+; residue 31 RG5 rtp RG5 q -0.3
+ 1 OH 31 RG5 O5' 1 -0.6223 16 ; qtot -0.6223
+ 2 HO 31 RG5 H5T 2 0.4295 1.008 ; qtot -0.1928
+ 3 CI 31 RG5 C5' 3 0.0558 12.01 ; qtot -0.137
+ 4 H1 31 RG5 H5'1 4 0.0679 1.008 ; qtot -0.0691
+ 5 H1 31 RG5 H5'2 5 0.0679 1.008 ; qtot -0.0012
+ 6 CT 31 RG5 C4' 6 0.1065 12.01 ; qtot 0.1053
+ 7 H1 31 RG5 H4' 7 0.1174 1.008 ; qtot 0.2227
+ 8 OS 31 RG5 O4' 8 -0.3548 16 ; qtot -0.1321
+ 9 CT 31 RG5 C1' 9 0.0191 12.01 ; qtot -0.113
+ 10 H2 31 RG5 H1' 10 0.2006 1.008 ; qtot 0.0876
+ 11 N* 31 RG5 N9 11 0.0492 14.01 ; qtot 0.1368
+ 12 CK 31 RG5 C8 12 0.1374 12.01 ; qtot 0.2742
+ 13 H5 31 RG5 H8 13 0.164 1.008 ; qtot 0.4382
+ 14 NB 31 RG5 N7 14 -0.5709 14.01 ; qtot -0.1327
+ 15 CB 31 RG5 C5 15 0.1744 12.01 ; qtot 0.0417
+ 16 C 31 RG5 C6 16 0.477 12.01 ; qtot 0.5187
+ 17 O 31 RG5 O6 17 -0.5597 16 ; qtot -0.041
+ 18 NA 31 RG5 N1 18 -0.4787 14.01 ; qtot -0.5197
+ 19 H 31 RG5 H1 19 0.3424 1.008 ; qtot -0.1773
+ 20 CA 31 RG5 C2 20 0.7657 12.01 ; qtot 0.5884
+ 21 N2 31 RG5 N2 21 -0.9672 14.01 ; qtot -0.3788
+ 22 H 31 RG5 H21 22 0.4364 1.008 ; qtot 0.0576
+ 23 H 31 RG5 H22 23 0.4364 1.008 ; qtot 0.494
+ 24 NC 31 RG5 N3 24 -0.6323 14.01 ; qtot -0.1383
+ 25 CB 31 RG5 C4 25 0.1222 12.01 ; qtot -0.0161
+ 26 CT 31 RG5 C3' 26 0.2022 12.01 ; qtot 0.1861
+ 27 H1 31 RG5 H3' 27 0.0615 1.008 ; qtot 0.2476
+ 28 CT 31 RG5 C2' 28 0.067 12.01 ; qtot 0.3146
+ 29 H1 31 RG5 H2'1 29 0.0972 1.008 ; qtot 0.4118
+ 30 OH 31 RG5 O2' 30 -0.6139 16 ; qtot -0.2021
+ 31 HO 31 RG5 HO'2 31 0.4186 1.008 ; qtot 0.2165
+ 32 OS 31 RG5 O3' 32 -0.5246 16 ; qtot -0.3081
+; residue 32 RC rtp RC q -1.0
+ 33 P 32 RC P 33 1.1662 30.97 ; qtot 0.8581
+ 34 O2 32 RC O1P 34 -0.776 16 ; qtot 0.0821
+ 35 O2 32 RC O2P 35 -0.776 16 ; qtot -0.6939
+ 36 OS 32 RC O5' 36 -0.4989 16 ; qtot -1.193
+ 37 CI 32 RC C5' 37 0.0558 12.01 ; qtot -1.137
+ 38 H1 32 RC H5'1 38 0.0679 1.008 ; qtot -1.069
+ 39 H1 32 RC H5'2 39 0.0679 1.008 ; qtot -1.001
+ 40 CT 32 RC C4' 40 0.1065 12.01 ; qtot -0.8947
+ 41 H1 32 RC H4' 41 0.1174 1.008 ; qtot -0.7773
+ 42 OS 32 RC O4' 42 -0.3548 16 ; qtot -1.132
+ 43 CT 32 RC C1' 43 0.0066 12.01 ; qtot -1.125
+ 44 H2 32 RC H1' 44 0.2029 1.008 ; qtot -0.9226
+ 45 N* 32 RC N1 45 -0.0484 14.01 ; qtot -0.971
+ 46 CM 32 RC C6 46 0.0053 12.01 ; qtot -0.9657
+ 47 H4 32 RC H6 47 0.1958 1.008 ; qtot -0.7699
+ 48 CM 32 RC C5 48 -0.5215 12.01 ; qtot -1.291
+ 49 HA 32 RC H5 49 0.1928 1.008 ; qtot -1.099
+ 50 CA 32 RC C4 50 0.8185 12.01 ; qtot -0.2801
+ 51 N2 32 RC N4 51 -0.953 14.01 ; qtot -1.233
+ 52 H 32 RC H41 52 0.4234 1.008 ; qtot -0.8097
+ 53 H 32 RC H42 53 0.4234 1.008 ; qtot -0.3863
+ 54 NC 32 RC N3 54 -0.7584 14.01 ; qtot -1.145
+ 55 C 32 RC C2 55 0.7538 12.01 ; qtot -0.3909
+ 56 O 32 RC O2 56 -0.6252 16 ; qtot -1.016
+ 57 CT 32 RC C3' 57 0.2022 12.01 ; qtot -0.8139
+ 58 H1 32 RC H3' 58 0.0615 1.008 ; qtot -0.7524
+ 59 CT 32 RC C2' 59 0.067 12.01 ; qtot -0.6854
+ 60 H1 32 RC H2'1 60 0.0972 1.008 ; qtot -0.5882
+ 61 OH 32 RC O2' 61 -0.6139 16 ; qtot -1.202
+ 62 HO 32 RC HO'2 62 0.4186 1.008 ; qtot -0.7835
+ 63 OS 32 RC O3' 63 -0.5246 16 ; qtot -1.308
+; residue 33 RU rtp RU q -1.0
+ 64 P 33 RU P 64 1.1662 30.97 ; qtot -0.1419
+ 65 O2 33 RU O1P 65 -0.776 16 ; qtot -0.9179
+ 66 O2 33 RU O2P 66 -0.776 16 ; qtot -1.694
+ 67 OS_ 33 RU O5' 67 -0.4989 16 ; qtot -2.193
+ 68 CI_ 33 RU C5' 68 0.0558 12.01 ; qtot -2.137
+ 69 H1_ 33 RU H5'1 69 0.0679 1.008 ; qtot -2.069
+ 70 H1_ 33 RU H5'2 70 0.0679 1.008 ; qtot -2.001
+ 71 CT_ 33 RU C4' 71 0.1065 12.01 ; qtot -1.895
+ 72 H1_ 33 RU H4' 72 0.1174 1.008 ; qtot -1.777
+ 73 OS_ 33 RU O4' 73 -0.3548 16 ; qtot -2.132
+ 74 CT_ 33 RU C1' 74 0.0674 12.01 ; qtot -2.065
+ 75 H2_ 33 RU H1' 75 0.1824 1.008 ; qtot -1.882
+ 76 N*_ 33 RU N1 76 0.0418 14.01 ; qtot -1.84
+ 77 CM_ 33 RU C6 77 -0.1126 12.01 ; qtot -1.953
+ 78 H4_ 33 RU H6 78 0.2188 1.008 ; qtot -1.734
+ 79 CM_ 33 RU C5 79 -0.3635 12.01 ; qtot -2.098
+ 80 HA_ 33 RU H5 80 0.1811 1.008 ; qtot -1.917
+ 81 C_ 33 RU C4 81 0.5952 12.01 ; qtot -1.321
+ 82 O_ 33 RU O4 82 -0.5761 16 ; qtot -1.898
+ 83 NA_ 33 RU N3 83 -0.3549 14.01 ; qtot -2.252
+ 84 H_ 33 RU H3 84 0.3154 1.008 ; qtot -1.937
+ 85 C_ 33 RU C2 85 0.4687 12.01 ; qtot -1.468
+ 86 O_ 33 RU O2 86 -0.5477 16 ; qtot -2.016
+ 87 CT_ 33 RU C3' 87 0.2022 12.01 ; qtot -1.814
+ 88 H1_ 33 RU H3' 88 0.0615 1.008 ; qtot -1.752
+ 89 CT_ 33 RU C2' 89 0.067 12.01 ; qtot -1.685
+ 90 H1_ 33 RU H2'1 90 0.0972 1.008 ; qtot -1.588
+ 91 OH_ 33 RU O2' 91 -0.6139 16 ; qtot -2.202
+ 92 HO_ 33 RU HO'2 92 0.4186 1.008 ; qtot -1.783
+ 93 OS_ 33 RU O3' 93 -0.5246 16 ; qtot -2.308
+; residue 34 RU rtp RU q -1.0
+ 94 P_ 34 RU P 94 1.1662 30.97 ; qtot -1.142
+ 95 O2_ 34 RU O1P 95 -0.776 16 ; qtot -1.918
+ 96 O2_ 34 RU O2P 96 -0.776 16 ; qtot -2.694
+ 97 OS_ 34 RU O5' 97 -0.4989 16 ; qtot -3.193
+ 98 CI_ 34 RU C5' 98 0.0558 12.01 ; qtot -3.137
+ 99 H1_ 34 RU H5'1 99 0.0679 1.008 ; qtot -3.069
+ 100 H1_ 34 RU H5'2 100 0.0679 1.008 ; qtot -3.001
+ 101 CT_ 34 RU C4' 101 0.1065 12.01 ; qtot -2.895
+ 102 H1_ 34 RU H4' 102 0.1174 1.008 ; qtot -2.777
+ 103 OS_ 34 RU O4' 103 -0.3548 16 ; qtot -3.132
+ 104 CT_ 34 RU C1' 104 0.0674 12.01 ; qtot -3.065
+ 105 H2_ 34 RU H1' 105 0.1824 1.008 ; qtot -2.882
+ 106 N*_ 34 RU N1 106 0.0418 14.01 ; qtot -2.84
+ 107 CM_ 34 RU C6 107 -0.1126 12.01 ; qtot -2.953
+ 108 H4_ 34 RU H6 108 0.2188 1.008 ; qtot -2.734
+ 109 CM_ 34 RU C5 109 -0.3635 12.01 ; qtot -3.098
+ 110 HA_ 34 RU H5 110 0.1811 1.008 ; qtot -2.917
+ 111 C_ 34 RU C4 111 0.5952 12.01 ; qtot -2.322
+ 112 O_ 34 RU O4 112 -0.5761 16 ; qtot -2.898
+ 113 NA_ 34 RU N3 113 -0.3549 14.01 ; qtot -3.253
+ 114 H_ 34 RU H3 114 0.3154 1.008 ; qtot -2.937
+ 115 C_ 34 RU C2 115 0.4687 12.01 ; qtot -2.468
+ 116 O_ 34 RU O2 116 -0.5477 16 ; qtot -3.016
+ 117 CT_ 34 RU C3' 117 0.2022 12.01 ; qtot -2.814
+ 118 H1_ 34 RU H3' 118 0.0615 1.008 ; qtot -2.752
+ 119 CT_ 34 RU C2' 119 0.067 12.01 ; qtot -2.685
+ 120 H1_ 34 RU H2'1 120 0.0972 1.008 ; qtot -2.588
+ 121 OH_ 34 RU O2' 121 -0.6139 16 ; qtot -3.202
+ 122 HO_ 34 RU HO'2 122 0.4186 1.008 ; qtot -2.784
+ 123 OS_ 34 RU O3' 123 -0.5246 16 ; qtot -3.308
+; residue 35 RC rtp RC q -1.0
+ 124 P_ 35 RC P 124 1.1662 30.97 ; qtot -2.142
+ 125 O2_ 35 RC O1P 125 -0.776 16 ; qtot -2.918
+ 126 O2_ 35 RC O2P 126 -0.776 16 ; qtot -3.694
+ 127 OS_ 35 RC O5' 127 -0.4989 16 ; qtot -4.193
+ 128 CI_ 35 RC C5' 128 0.0558 12.01 ; qtot -4.137
+ 129 H1_ 35 RC H5'1 129 0.0679 1.008 ; qtot -4.069
+ 130 H1_ 35 RC H5'2 130 0.0679 1.008 ; qtot -4.001
+ 131 CT_ 35 RC C4' 131 0.1065 12.01 ; qtot -3.895
+ 132 H1_ 35 RC H4' 132 0.1174 1.008 ; qtot -3.777
+ 133 OS_ 35 RC O4' 133 -0.3548 16 ; qtot -4.132
+ 134 CT_ 35 RC C1' 134 0.0066 12.01 ; qtot -4.126
+ 135 H2_ 35 RC H1' 135 0.2029 1.008 ; qtot -3.923
+ 136 N*_ 35 RC N1 136 -0.0484 14.01 ; qtot -3.971
+ 137 CM_ 35 RC C6 137 0.0053 12.01 ; qtot -3.966
+ 138 H4_ 35 RC H6 138 0.1958 1.008 ; qtot -3.77
+ 139 CM_ 35 RC C5 139 -0.5215 12.01 ; qtot -4.291
+ 140 HA_ 35 RC H5 140 0.1928 1.008 ; qtot -4.099
+ 141 CA_ 35 RC C4 141 0.8185 12.01 ; qtot -3.28
+ 142 N2_ 35 RC N4 142 -0.953 14.01 ; qtot -4.233
+ 143 H_ 35 RC H41 143 0.4234 1.008 ; qtot -3.81
+ 144 H_ 35 RC H42 144 0.4234 1.008 ; qtot -3.386
+ 145 NC_ 35 RC N3 145 -0.7584 14.01 ; qtot -4.145
+ 146 C_ 35 RC C2 146 0.7538 12.01 ; qtot -3.391
+ 147 O_ 35 RC O2 147 -0.6252 16 ; qtot -4.016
+ 148 CT_ 35 RC C3' 148 0.2022 12.01 ; qtot -3.814
+ 149 H1_ 35 RC H3' 149 0.0615 1.008 ; qtot -3.752
+ 150 CT_ 35 RC C2' 150 0.067 12.01 ; qtot -3.685
+ 151 H1_ 35 RC H2'1 151 0.0972 1.008 ; qtot -3.588
+ 152 OH_ 35 RC O2' 152 -0.6139 16 ; qtot -4.202
+ 153 HO_ 35 RC HO'2 153 0.4186 1.008 ; qtot -3.784
+ 154 OS_ 35 RC O3' 154 -0.5246 16 ; qtot -4.308
+; residue 36 RG rtp RG q -1.0
+ 155 P_ 36 RG P 155 1.1662 30.97 ; qtot -3.142
+ 156 O2_ 36 RG O1P 156 -0.776 16 ; qtot -3.918
+ 157 O2_ 36 RG O2P 157 -0.776 16 ; qtot -4.694
+ 158 OS_ 36 RG O5' 158 -0.4989 16 ; qtot -5.193
+ 159 CI_ 36 RG C5' 159 0.0558 12.01 ; qtot -5.137
+ 160 H1_ 36 RG H5'1 160 0.0679 1.008 ; qtot -5.069
+ 161 H1_ 36 RG H5'2 161 0.0679 1.008 ; qtot -5.001
+ 162 CT_ 36 RG C4' 162 0.1065 12.01 ; qtot -4.895
+ 163 H1_ 36 RG H4' 163 0.1174 1.008 ; qtot -4.777
+ 164 OS_ 36 RG O4' 164 -0.3548 16 ; qtot -5.132
+ 165 CT_ 36 RG C1' 165 0.0191 12.01 ; qtot -5.113
+ 166 H2_ 36 RG H1' 166 0.2006 1.008 ; qtot -4.912
+ 167 N*_ 36 RG N9 167 0.0492 14.01 ; qtot -4.863
+ 168 CK_ 36 RG C8 168 0.1374 12.01 ; qtot -4.726
+ 169 H5_ 36 RG H8 169 0.164 1.008 ; qtot -4.562
+ 170 NB_ 36 RG N7 170 -0.5709 14.01 ; qtot -5.133
+ 171 CB_ 36 RG C5 171 0.1744 12.01 ; qtot -4.958
+ 172 C_ 36 RG C6 172 0.477 12.01 ; qtot -4.481
+ 173 O_ 36 RG O6 173 -0.5597 16 ; qtot -5.041
+ 174 NA_ 36 RG N1 174 -0.4787 14.01 ; qtot -5.52
+ 175 H_ 36 RG H1 175 0.3424 1.008 ; qtot -5.177
+ 176 CA_ 36 RG C2 176 0.7657 12.01 ; qtot -4.412
+ 177 N2_ 36 RG N2 177 -0.9672 14.01 ; qtot -5.379
+ 178 H_ 36 RG H21 178 0.4364 1.008 ; qtot -4.942
+ 179 H_ 36 RG H22 179 0.4364 1.008 ; qtot -4.506
+ 180 NC_ 36 RG N3 180 -0.6323 14.01 ; qtot -5.138
+ 181 CB_ 36 RG C4 181 0.1222 12.01 ; qtot -5.016
+ 182 CT_ 36 RG C3' 182 0.2022 12.01 ; qtot -4.814
+ 183 H1_ 36 RG H3' 183 0.0615 1.008 ; qtot -4.752
+ 184 CT_ 36 RG C2' 184 0.067 12.01 ; qtot -4.685
+ 185 H1_ 36 RG H2'1 185 0.0972 1.008 ; qtot -4.588
+ 186 OH_ 36 RG O2' 186 -0.6139 16 ; qtot -5.202
+ 187 HO_ 36 RG HO'2 187 0.4186 1.008 ; qtot -4.784
+ 188 OS_ 36 RG O3' 188 -0.5246 16 ; qtot -5.308
+; residue 37 RG rtp RG q -1.0
+ 189 P 37 RG P 189 1.1662 30.97 ; qtot -4.142
+ 190 O2 37 RG O1P 190 -0.776 16 ; qtot -4.918
+ 191 O2 37 RG O2P 191 -0.776 16 ; qtot -5.694
+ 192 OS 37 RG O5' 192 -0.4989 16 ; qtot -6.193
+ 193 CI 37 RG C5' 193 0.0558 12.01 ; qtot -6.137
+ 194 H1 37 RG H5'1 194 0.0679 1.008 ; qtot -6.069
+ 195 H1 37 RG H5'2 195 0.0679 1.008 ; qtot -6.001
+ 196 CT 37 RG C4' 196 0.1065 12.01 ; qtot -5.895
+ 197 H1 37 RG H4' 197 0.1174 1.008 ; qtot -5.777
+ 198 OS 37 RG O4' 198 -0.3548 16 ; qtot -6.132
+ 199 CT 37 RG C1' 199 0.0191 12.01 ; qtot -6.113
+ 200 H2 37 RG H1' 200 0.2006 1.008 ; qtot -5.912
+ 201 N* 37 RG N9 201 0.0492 14.01 ; qtot -5.863
+ 202 CK 37 RG C8 202 0.1374 12.01 ; qtot -5.726
+ 203 H5 37 RG H8 203 0.164 1.008 ; qtot -5.562
+ 204 NB 37 RG N7 204 -0.5709 14.01 ; qtot -6.133
+ 205 CB 37 RG C5 205 0.1744 12.01 ; qtot -5.958
+ 206 C 37 RG C6 206 0.477 12.01 ; qtot -5.481
+ 207 O 37 RG O6 207 -0.5597 16 ; qtot -6.041
+ 208 NA 37 RG N1 208 -0.4787 14.01 ; qtot -6.52
+ 209 H 37 RG H1 209 0.3424 1.008 ; qtot -6.177
+ 210 CA 37 RG C2 210 0.7657 12.01 ; qtot -5.412
+ 211 N2 37 RG N2 211 -0.9672 14.01 ; qtot -6.379
+ 212 H 37 RG H21 212 0.4364 1.008 ; qtot -5.942
+ 213 H 37 RG H22 213 0.4364 1.008 ; qtot -5.506
+ 214 NC 37 RG N3 214 -0.6323 14.01 ; qtot -6.138
+ 215 CB 37 RG C4 215 0.1222 12.01 ; qtot -6.016
+ 216 CT 37 RG C3' 216 0.2022 12.01 ; qtot -5.814
+ 217 H1 37 RG H3' 217 0.0615 1.008 ; qtot -5.752
+ 218 CT 37 RG C2' 218 0.067 12.01 ; qtot -5.685
+ 219 H1 37 RG H2'1 219 0.0972 1.008 ; qtot -5.588
+ 220 OH 37 RG O2' 220 -0.6139 16 ; qtot -6.202
+ 221 HO 37 RG HO'2 221 0.4186 1.008 ; qtot -5.784
+ 222 OS 37 RG O3' 222 -0.5246 16 ; qtot -6.308
+; residue 38 RC3 rtp RC3 q -0.7
+ 223 P 38 RC3 P 223 1.1662 30.97 ; qtot -5.142
+ 224 O2 38 RC3 O1P 224 -0.776 16 ; qtot -5.918
+ 225 O2 38 RC3 O2P 225 -0.776 16 ; qtot -6.694
+ 226 OS 38 RC3 O5' 226 -0.4989 16 ; qtot -7.193
+ 227 CI 38 RC3 C5' 227 0.0558 12.01 ; qtot -7.137
+ 228 H1 38 RC3 H5'1 228 0.0679 1.008 ; qtot -7.069
+ 229 H1 38 RC3 H5'2 229 0.0679 1.008 ; qtot -7.001
+ 230 CT 38 RC3 C4' 230 0.1065 12.01 ; qtot -6.895
+ 231 H1 38 RC3 H4' 231 0.1174 1.008 ; qtot -6.777
+ 232 OS 38 RC3 O4' 232 -0.3548 16 ; qtot -7.132
+ 233 CT 38 RC3 C1' 233 0.0066 12.01 ; qtot -7.126
+ 234 H2 38 RC3 H1' 234 0.2029 1.008 ; qtot -6.923
+ 235 N* 38 RC3 N1 235 -0.0484 14.01 ; qtot -6.971
+ 236 CM 38 RC3 C6 236 0.0053 12.01 ; qtot -6.966
+ 237 H4 38 RC3 H6 237 0.1958 1.008 ; qtot -6.77
+ 238 CM 38 RC3 C5 238 -0.5215 12.01 ; qtot -7.291
+ 239 HA 38 RC3 H5 239 0.1928 1.008 ; qtot -7.099
+ 240 CA 38 RC3 C4 240 0.8185 12.01 ; qtot -6.28
+ 241 N2 38 RC3 N4 241 -0.953 14.01 ; qtot -7.233
+ 242 H 38 RC3 H41 242 0.4234 1.008 ; qtot -6.81
+ 243 H 38 RC3 H42 243 0.4234 1.008 ; qtot -6.386
+ 244 NC 38 RC3 N3 244 -0.7584 14.01 ; qtot -7.145
+ 245 C 38 RC3 C2 245 0.7538 12.01 ; qtot -6.391
+ 246 O 38 RC3 O2 246 -0.6252 16 ; qtot -7.016
+ 247 CT 38 RC3 C3' 247 0.2022 12.01 ; qtot -6.814
+ 248 H1 38 RC3 H3' 248 0.0615 1.008 ; qtot -6.752
+ 249 CT 38 RC3 C2' 249 0.067 12.01 ; qtot -6.685
+ 250 H1 38 RC3 H2'1 250 0.0972 1.008 ; qtot -6.588
+ 251 OH 38 RC3 O2' 251 -0.6139 16 ; qtot -7.202
+ 252 HO 38 RC3 HO'2 252 0.4186 1.008 ; qtot -6.784
+ 253 OH 38 RC3 O3' 253 -0.6541 16 ; qtot -7.438
+ 254 HO 38 RC3 H3T 254 0.4376 1.008 ; qtot -7
+
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+ 248 247 249 250 9
+ 248 247 249 251 9
+ 253 247 249 233 9
+ 253 247 249 250 9
+ 253 247 249 251 9
+ 230 247 253 254 9
+ 248 247 253 254 9
+ 249 247 253 254 9
+ 233 249 251 252 9
+ 247 249 251 252 9
+ 250 249 251 252 9
+
+[ dihedrals ]
+; ai aj ak al funct c0 c1 c2 c3
+ 9 11 12 25 4
+ 11 14 12 13 4
+ 15 18 16 17 4
+ 16 20 18 19 4
+ 20 22 21 23 4
+ 21 18 20 24 4
+ 43 45 46 55 4
+ 45 48 46 47 4
+ 45 54 55 56 4
+ 46 50 48 49 4
+ 48 51 50 54 4
+ 50 52 51 53 4
+ 74 76 77 85 4
+ 76 79 77 78 4
+ 76 83 85 86 4
+ 77 81 79 80 4
+ 79 83 81 82 4
+ 81 85 83 84 4
+ 104 106 107 115 4
+ 106 109 107 108 4
+ 106 113 115 116 4
+ 107 111 109 110 4
+ 109 113 111 112 4
+ 111 115 113 114 4
+ 134 136 137 146 4
+ 136 139 137 138 4
+ 136 145 146 147 4
+ 137 141 139 140 4
+ 139 142 141 145 4
+ 141 143 142 144 4
+ 165 167 168 181 4
+ 167 170 168 169 4
+ 171 174 172 173 4
+ 172 176 174 175 4
+ 176 178 177 179 4
+ 177 174 176 180 4
+ 199 201 202 215 4
+ 201 204 202 203 4
+ 205 208 206 207 4
+ 206 210 208 209 4
+ 210 212 211 213 4
+ 211 208 210 214 4
+ 233 235 236 245 4
+ 235 238 236 237 4
+ 235 244 245 246 4
+ 236 240 238 239 4
+ 238 241 240 244 4
+ 240 242 241 243 4
+
+; Include Position restraint file
+
+; Include water topology
+[ moleculetype ]
+; molname nrexcl
+SOL 2
+
+[ atoms ]
+; id at type res nr res name at name cg nr charge mass
+ 1 OW 1 SOL OW 1 -0.834 16.00000
+ 2 HW 1 SOL HW1 1 0.417 1.00800
+ 3 HW 1 SOL HW2 1 0.417 1.00800
+
+
+[ settles ]
+; OW funct doh dhh
+1 1 0.09572 0.15139
+
+[ exclusions ]
+1 2 3
+2 1 3
+3 1 2
+
+
+
+; Include topology for ions
+[ moleculetype ]
+; molname nrexcl
+IB+ 1 ; big positive ion
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 IB 1 IB+ IB 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+CA 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 C0 1 CA CA 1 2.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+CL 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 Cl 1 CL CL 1 -1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+NA 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 Na 1 NA NA 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+MG 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 MG 1 MG MG 1 2.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+K 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 K 1 K K 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+RB 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 Rb 1 RB RB 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+CS 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 Cs 1 CS CS 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+LI 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 Li 1 LI LI 1 1.00000
+
+
+[ moleculetype ]
+; molname nrexcl
+ZN 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+ 1 Zn 1 ZN ZN 1 2.00000
+
+[ system ]
+; Name
+30S RIBOSOMAL PROTEIN S15/RNA COMPLEX in water
+
+[ molecules ]
+; Compound #mols
+RNA_chain_B 1
+SOL 2266
+NA 14
+CL 7
diff --git a/regtest/basic/rt-hrex-2/Makefile b/regtest/basic/rt-hrex-2/Makefile
new file mode 100644
index 0000000000000000000000000000000000000000..3703b27cea227aa053fb6d1d73f861e4384dbcee
--- /dev/null
+++ b/regtest/basic/rt-hrex-2/Makefile
@@ -0,0 +1 @@
+include ../../scripts/test.make
diff --git a/regtest/basic/rt-hrex-2/config b/regtest/basic/rt-hrex-2/config
new file mode 100644
index 0000000000000000000000000000000000000000..e78e32cb58c0eafa69367de46d374e0ae3b87da4
--- /dev/null
+++ b/regtest/basic/rt-hrex-2/config
@@ -0,0 +1,3 @@
+type=plumed
+# this is to test a different name
+arg="partial_tempering 0.5 < processed.top"
diff --git a/regtest/basic/rt-hrex-2/out.reference b/regtest/basic/rt-hrex-2/out.reference
new file mode 100644
index 0000000000000000000000000000000000000000..d7ee8c025214fcd43b5b83b4323b56c174c6de70
--- /dev/null
+++ b/regtest/basic/rt-hrex-2/out.reference
@@ -0,0 +1,12270 @@
+;
+; File 'topol.top' was generated
+; By user: xpang (1421)
+; On host: imb
+; At date: Fri Aug 23 14:29:32 2013
+;
+; This is a standalone topology file
+;
+; It was generated using program:
+; pdb2gmx_mpi_d - VERSION 4.6.3
+;
+; Command line was:
+; pdb2gmx_mpi_d -f Frg3.pdb -o Frg3_processed.gro -water tip3p
+;
+; Force field was read from the standard Gromacs share directory.
+;
+
+; Include forcefield parameters
+
+; This force field uses a format that requires Gromacs 3.1.4 or later.
+;
+; References for the OPLS-AA force field:
+;
+; W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives,
+; J. Am. Chem. Soc. 118, 11225-11236 (1996).
+; W. L. Jorgensen and N. A. McDonald, Theochem 424, 145-155 (1998).
+; W. L. Jorgensen and N. A. McDonald, J. Phys. Chem. B 102, 8049-8059 (1998).
+; R. C. Rizzo and W. L. Jorgensen, J. Am. Chem. Soc. 121, 4827-4836 (1999).
+; M. L. Price, D. Ostrovsky, and W. L. Jorgensen, J. Comp. Chem. (2001).
+; E. K. Watkins and W. L. Jorgensen, J. Phys. Chem. A 105, 4118-4125 (2001).
+; G. A. Kaminski, R.A. Friesner, J.Tirado-Rives and W.L. Jorgensen, J. Phys. Chem. B 105, 6474 (2001).
+;
+
+[ defaults ]
+; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
+1 3 yes 0.5 0.5
+
+[ atomtypes ]
+; full atom descriptions are available in ffoplsaa.atp
+; name bond_type mass charge ptype sigma epsilon
+opls_001 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01 ; SIG
+opls_001_ C 6 12.01100 0.500 A 3.75000e-01 0.21966 ; scaled
+opls_002 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01 ; SIG
+opls_002_ O 8 15.99940 -0.500 A 2.96000e-01 0.43932 ; scaled
+opls_003 N 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 ; SIG
+opls_003_ N 7 14.00670 -0.570 A 3.25000e-01 0.35564 ; scaled
+opls_004 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00
+opls_004_ H 1 1.00800 0.370 A 0.00000e+00 0 ; scaled
+opls_005 C2 6 14.02700 0.200 A 3.80000e-01 4.93712e-01 ; SIG
+opls_005_ C2 6 14.02700 0.200 A 3.80000e-01 0.246856 ; scaled
+opls_006 CH 6 13.01900 0.200 A 3.80000e-01 3.34720e-01 ; SIG
+opls_006_ CH 6 13.01900 0.200 A 3.80000e-01 0.16736 ; scaled
+opls_007 C3 6 15.03500 0.000 A 3.91000e-01 6.69440e-01 ; SIG
+opls_007_ C3 6 15.03500 0.000 A 3.91000e-01 0.33472 ; scaled
+opls_008 CH 6 13.01900 0.000 A 3.85000e-01 3.34720e-01 ; SIG
+opls_008_ CH 6 13.01900 0.000 A 3.85000e-01 0.16736 ; scaled
+opls_009 C2 7 14.02700 0.000 A 3.90500e-01 4.93712e-01 ; SIG
+opls_009_ C2 7 14.02700 0.000 A 3.90500e-01 0.246856 ; scaled
+opls_010 C3 6 15.03500 0.000 A 3.90500e-01 7.32200e-01 ; SIG
+opls_010_ C3 6 15.03500 0.000 A 3.90500e-01 0.3661 ; scaled
+opls_011 CD 6 12.01100 0.000 A 3.75000e-01 4.60240e-01 ; SIG
+opls_011_ CD 6 12.01100 0.000 A 3.75000e-01 0.23012 ; scaled
+opls_012 N 7 14.00670 -0.850 A 3.25000e-01 7.11280e-01 ; SIG
+opls_012_ N 7 14.00670 -0.850 A 3.25000e-01 0.35564 ; scaled
+opls_013 H 1 1.00800 0.425 A 0.00000e+00 0.00000e+00
+opls_013_ H 1 1.00800 0.425 A 0.00000e+00 0 ; scaled
+opls_014 CH 6 13.01900 0.285 A 3.80000e-01 3.34720e-01 ; SIG
+opls_014_ CH 6 13.01900 0.285 A 3.80000e-01 0.16736 ; scaled
+opls_015 C2 6 14.02700 0.285 A 3.80000e-01 4.93712e-01 ; SIG
+opls_015_ C2 6 14.02700 0.285 A 3.80000e-01 0.246856 ; scaled
+opls_016 C2 6 14.02700 -0.100 A 3.90500e-01 4.93712e-01 ; SIG
+opls_016_ C2 6 14.02700 -0.100 A 3.90500e-01 0.246856 ; scaled
+opls_017 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01 ; SIG
+opls_017_ C 6 12.01100 0.700 A 3.75000e-01 0.21966 ; scaled
+opls_018 O2 8 15.99940 -0.800 A 2.96000e-01 8.78640e-01 ; SIG
+opls_018_ O2 8 15.99940 -0.800 A 2.96000e-01 0.43932 ; scaled
+opls_019 C2 6 14.02700 0.310 A 3.90500e-01 4.93712e-01 ; SIG
+opls_019_ C2 6 14.02700 0.310 A 3.90500e-01 0.246856 ; scaled
+opls_020 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01 ; SIG
+opls_020_ N3 7 14.00670 -0.300 A 3.25000e-01 0.35564 ; scaled
+opls_021 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00
+opls_021_ H3 1 1.00800 0.330 A 0.00000e+00 0 ; scaled
+opls_022 C2 6 14.02700 0.265 A 3.90500e-01 4.93712e-01 ; SIG
+opls_022_ C2 6 14.02700 0.265 A 3.90500e-01 0.246856 ; scaled
+opls_023 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 ; SIG
+opls_023_ OH 8 15.99940 -0.700 A 3.07000e-01 0.35564 ; scaled
+opls_024 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
+opls_024_ HO 1 1.00800 0.435 A 0.00000e+00 0 ; scaled
+opls_025 CH 6 13.01900 0.265 A 3.85000e-01 3.34720e-01 ; SIG
+opls_025_ CH 6 13.01900 0.265 A 3.85000e-01 0.16736 ; scaled
+opls_026 C 6 12.01100 0.265 A 3.75000e-01 4.60240e-01 ; SIG
+opls_026_ C 6 12.01100 0.265 A 3.75000e-01 0.23012 ; scaled
+opls_027 C2 6 14.02700 0.310 A 3.80000e-01 4.93712e-01 ; SIG
+opls_027_ C2 6 14.02700 0.310 A 3.80000e-01 0.246856 ; scaled
+opls_028 C2 6 14.02700 0.100 A 3.80000e-01 4.93712e-01 ; SIG
+opls_028_ C2 6 14.02700 0.100 A 3.80000e-01 0.246856 ; scaled
+opls_029 CH 6 13.01900 0.310 A 3.80000e-01 3.34720e-01 ; SIG
+opls_029_ CH 6 13.01900 0.310 A 3.80000e-01 0.16736 ; scaled
+opls_030 CH 6 13.01900 0.100 A 3.80000e-01 3.34720e-01 ; SIG
+opls_030_ CH 6 13.01900 0.100 A 3.80000e-01 0.16736 ; scaled
+opls_031 C2 6 14.02700 0.180 A 3.90500e-01 4.93712e-01 ; SIG
+opls_031_ C2 6 14.02700 0.180 A 3.90500e-01 0.246856 ; scaled
+opls_032 SH 16 32.06000 -0.450 A 3.55000e-01 1.04600e+00 ; SIG
+opls_032_ SH 16 32.06000 -0.450 A 3.55000e-01 0.523 ; scaled
+opls_033 HS 1 1.00800 0.270 A 0.00000e+00 0.00000e+00
+opls_033_ HS 1 1.00800 0.270 A 0.00000e+00 0 ; scaled
+opls_034 C2 6 14.02700 0.235 A 3.80000e-01 4.93712e-01 ; SIG
+opls_034_ C2 6 14.02700 0.235 A 3.80000e-01 0.246856 ; scaled
+opls_035 S 16 32.06000 -0.470 A 3.55000e-01 1.04600e+00 ; SIG
+opls_035_ S 16 32.06000 -0.470 A 3.55000e-01 0.523 ; scaled
+opls_036 C3 6 15.03500 0.235 A 3.80000e-01 7.11280e-01 ; SIG
+opls_036_ C3 6 15.03500 0.235 A 3.80000e-01 0.35564 ; scaled
+opls_037 C2 6 14.02700 0.300 A 3.80000e-01 4.93712e-01 ; SIG
+opls_037_ C2 6 14.02700 0.300 A 3.80000e-01 0.246856 ; scaled
+opls_038 S 16 32.06000 -0.300 A 3.55000e-01 1.04600e+00 ; SIG
+opls_038_ S 16 32.06000 -0.300 A 3.55000e-01 0.523 ; scaled
+opls_039 C3 6 15.03500 0.200 A 3.80000e-01 7.11280e-01 ; SIG
+opls_039_ C3 6 15.03500 0.200 A 3.80000e-01 0.35564 ; scaled
+opls_040 NA 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 ; SIG
+opls_040_ NA 7 14.00670 -0.570 A 3.25000e-01 0.35564 ; scaled
+opls_041 H 1 1.00800 0.420 A 0.00000e+00 0.00000e+00
+opls_041_ H 1 1.00800 0.420 A 0.00000e+00 0 ; scaled
+opls_042 NB 7 14.00670 -0.490 A 3.25000e-01 7.11280e-01 ; SIG
+opls_042_ NB 7 14.00670 -0.490 A 3.25000e-01 0.35564 ; scaled
+opls_043 CP 6 12.01100 0.410 A 3.75000e-01 6.06680e-01 ; SIG
+opls_043_ CP 6 12.01100 0.410 A 3.75000e-01 0.30334 ; scaled
+opls_044 CF 6 12.01100 0.100 A 3.75000e-01 6.06680e-01 ; SIG
+opls_044_ CF 6 12.01100 0.100 A 3.75000e-01 0.30334 ; scaled
+opls_045 CC 6 12.01100 0.130 A 3.75000e-01 6.06680e-01 ; SIG
+opls_045_ CC 6 12.01100 0.130 A 3.75000e-01 0.30334 ; scaled
+opls_046 NA 7 14.00670 -0.540 A 3.25000e-01 7.11280e-01 ; SIG
+opls_046_ NA 7 14.00670 -0.540 A 3.25000e-01 0.35564 ; scaled
+opls_047 H 1 1.00800 0.460 A 0.00000e+00 0.00000e+00
+opls_047_ H 1 1.00800 0.460 A 0.00000e+00 0 ; scaled
+opls_048 CP 6 12.01100 0.500 A 3.75000e-01 6.06680e-01 ; SIG
+opls_048_ CP 6 12.01100 0.500 A 3.75000e-01 0.30334 ; scaled
+opls_049 CG 6 12.01100 0.330 A 3.75000e-01 6.06680e-01 ; SIG
+opls_049_ CG 6 12.01100 0.330 A 3.75000e-01 0.30334 ; scaled
+opls_050 CB 6 12.01100 -0.055 A 3.75000e-01 6.06680e-01 ; SIG
+opls_050_ CB 6 12.01100 -0.055 A 3.75000e-01 0.30334 ; scaled
+opls_051 N2 7 14.00670 -0.800 A 3.25000e-01 7.11280e-01 ; SIG
+opls_051_ N2 7 14.00670 -0.800 A 3.25000e-01 0.35564 ; scaled
+opls_052 H3 1 1.00800 0.460 A 0.00000e+00 0.00000e+00
+opls_052_ H3 1 1.00800 0.460 A 0.00000e+00 0 ; scaled
+opls_053 CA 6 12.01100 0.640 A 2.25000e-01 2.09200e-01 ; SIG
+opls_053_ CA 6 12.01100 0.640 A 2.25000e-01 0.1046 ; scaled
+opls_054 N2 7 14.00670 -0.700 A 3.25000e-01 7.11280e-01 ; SIG
+opls_054_ N2 7 14.00670 -0.700 A 3.25000e-01 0.35564 ; scaled
+opls_055 H3 1 1.00800 0.440 A 0.00000e+00 0.00000e+00
+opls_055_ H3 1 1.00800 0.440 A 0.00000e+00 0 ; scaled
+opls_056 C2 6 14.02700 0.310 A 3.90500e-01 4.93712e-01 ; SIG
+opls_056_ C2 6 14.02700 0.310 A 3.90500e-01 0.246856 ; scaled
+opls_057 C2 6 14.02700 0.070 A 3.90500e-01 4.93712e-01 ; SIG
+opls_057_ C2 6 14.02700 0.070 A 3.90500e-01 0.246856 ; scaled
+opls_058 C 6 12.01100 0.550 A 3.75000e-01 4.39320e-01 ; SIG
+opls_058_ C 6 12.01100 0.550 A 3.75000e-01 0.21966 ; scaled
+opls_059 O 8 15.99940 -0.450 A 2.96000e-01 8.78640e-01 ; SIG
+opls_059_ O 8 15.99940 -0.450 A 2.96000e-01 0.43932 ; scaled
+opls_060 CH 6 13.01900 0.250 A 3.80000e-01 3.34720e-01 ; SIG
+opls_060_ CH 6 13.01900 0.250 A 3.80000e-01 0.16736 ; scaled
+opls_061 C2 6 14.02700 0.250 A 3.80000e-01 4.93712e-01 ; SIG
+opls_061_ C2 6 14.02700 0.250 A 3.80000e-01 0.246856 ; scaled
+opls_062 OS 8 15.99940 -0.400 A 3.00000e-01 7.11280e-01 ; SIG
+opls_062_ OS 8 15.99940 -0.400 A 3.00000e-01 0.35564 ; scaled
+opls_063 C3 6 15.03500 0.250 A 3.80000e-01 7.11280e-01 ; SIG
+opls_063_ C3 6 15.03500 0.250 A 3.80000e-01 0.35564 ; scaled
+opls_064 CT 6 12.01100 0.200 A 3.80000e-01 2.09200e-01 ; SIG
+opls_064_ CT 6 12.01100 0.200 A 3.80000e-01 0.1046 ; scaled
+opls_065 C3 6 15.03500 0.000 A 3.96000e-01 6.06680e-01 ; SIG
+opls_065_ C3 6 15.03500 0.000 A 3.96000e-01 0.30334 ; scaled
+opls_066 C4 6 16.04300 0.000 A 3.73000e-01 1.23010e+00 ; SIG
+opls_066_ C4 6 16.04300 0.000 A 3.73000e-01 0.61505 ; scaled
+opls_067 C3 6 15.03500 0.000 A 3.77500e-01 8.66088e-01 ; SIG
+opls_067_ C3 6 15.03500 0.000 A 3.77500e-01 0.433044 ; scaled
+opls_068 C3 6 15.03500 0.000 A 3.90500e-01 7.32200e-01 ; SIG
+opls_068_ C3 6 15.03500 0.000 A 3.90500e-01 0.3661 ; scaled
+opls_069 C3 6 15.03500 0.000 A 3.91000e-01 6.69440e-01 ; SIG
+opls_069_ C3 6 15.03500 0.000 A 3.91000e-01 0.33472 ; scaled
+opls_070 C3 6 15.03500 0.000 A 3.96000e-01 6.06680e-01 ; SIG
+opls_070_ C3 6 15.03500 0.000 A 3.96000e-01 0.30334 ; scaled
+opls_071 C2 6 14.02700 0.000 A 3.90500e-01 4.93712e-01 ; SIG
+opls_071_ C2 6 14.02700 0.000 A 3.90500e-01 0.246856 ; scaled
+opls_072 C9 6 14.02700 0.000 A 3.85000e-01 5.85760e-01 ; SIG
+opls_072_ C9 6 14.02700 0.000 A 3.85000e-01 0.29288 ; scaled
+opls_073 CH 6 13.01900 0.000 A 3.85000e-01 3.34720e-01 ; SIG
+opls_073_ CH 6 13.01900 0.000 A 3.85000e-01 0.16736 ; scaled
+opls_074 C8 6 13.01900 0.000 A 3.80000e-01 4.81160e-01 ; SIG
+opls_074_ C8 6 13.01900 0.000 A 3.80000e-01 0.24058 ; scaled
+opls_075 CD 6 13.01900 0.000 A 3.75000e-01 4.60240e-01 ; SIG
+opls_075_ CD 6 13.01900 0.000 A 3.75000e-01 0.23012 ; scaled
+opls_076 CT 6 12.01100 0.000 A 3.80000e-01 2.09200e-01 ; SIG
+opls_076_ CT 6 12.01100 0.000 A 3.80000e-01 0.1046 ; scaled
+opls_077 C7 6 12.01100 0.000 A 3.75000e-01 4.39320e-01 ; SIG
+opls_077_ C7 6 12.01100 0.000 A 3.75000e-01 0.21966 ; scaled
+opls_078 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 ; SIG
+opls_078_ OH 8 15.99940 -0.700 A 3.07000e-01 0.35564 ; scaled
+opls_079 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
+opls_079_ HO 1 1.00800 0.435 A 0.00000e+00 0 ; scaled
+opls_080 C3 6 15.03500 0.265 A 3.77500e-01 8.66088e-01 ; SIG
+opls_080_ C3 6 15.03500 0.265 A 3.77500e-01 0.433044 ; scaled
+opls_081 C2 6 14.02700 0.265 A 3.90500e-01 4.93712e-01 ; SIG
+opls_081_ C2 6 14.02700 0.265 A 3.90500e-01 0.246856 ; scaled
+opls_082 SH 16 32.06000 -0.470 A 3.70000e-01 1.04600e+00 ; SIG
+opls_082_ SH 16 32.06000 -0.470 A 3.70000e-01 0.523 ; scaled
+opls_083 SH 16 32.06000 -0.450 A 3.55000e-01 1.04600e+00 ; SIG
+opls_083_ SH 16 32.06000 -0.450 A 3.55000e-01 0.523 ; scaled
+opls_084 S 16 32.06000 -0.470 A 3.55000e-01 1.04600e+00 ; SIG
+opls_084_ S 16 32.06000 -0.470 A 3.55000e-01 0.523 ; scaled
+opls_085 S 16 32.06000 -0.300 A 3.55000e-01 1.04600e+00 ; SIG
+opls_085_ S 16 32.06000 -0.300 A 3.55000e-01 0.523 ; scaled
+opls_086 HS 1 1.00800 0.235 A 0.00000e+00 0.00000e+00
+opls_086_ HS 1 1.00800 0.235 A 0.00000e+00 0 ; scaled
+opls_087 HS 1 1.00800 0.270 A 0.00000e+00 0.00000e+00
+opls_087_ HS 1 1.00800 0.270 A 0.00000e+00 0 ; scaled
+opls_088 C3 6 15.03500 0.180 A 3.77500e-01 8.66088e-01 ; SIG
+opls_088_ C3 6 15.03500 0.180 A 3.77500e-01 0.433044 ; scaled
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+opls_763 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
+opls_763_ HC 1 1.00800 0.060 A 2.50000e-01 0.03138 ; scaled
+opls_764 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
+opls_764_ CT 6 12.01100 0.080 A 3.50000e-01 0.138072 ; scaled
+opls_765 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
+opls_765_ CT 6 12.01100 0.140 A 3.50000e-01 0.138072 ; scaled
+opls_766 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
+opls_766_ CT 6 12.01100 0.200 A 3.50000e-01 0.138072 ; scaled
+opls_767 NO 7 14.00670 0.650 A 3.25000e-01 5.02080e-01
+opls_767_ NO 7 14.00670 0.650 A 3.25000e-01 0.25104 ; scaled
+opls_768 CA 6 12.01100 0.090 A 3.55000e-01 2.92880e-01
+opls_768_ CA 6 12.01100 0.090 A 3.55000e-01 0.14644 ; scaled
+opls_771 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01
+opls_771_ O 8 15.99940 -0.500 A 2.96000e-01 0.43932 ; scaled
+opls_772 C 6 12.01100 0.860 A 3.75000e-01 4.39320e-01
+opls_772_ C 6 12.01100 0.860 A 3.75000e-01 0.21966 ; scaled
+opls_773 OS 8 15.99940 -0.450 A 3.00000e-01 7.11280e-01
+opls_773_ OS 8 15.99940 -0.450 A 3.00000e-01 0.35564 ; scaled
+opls_774 CT 6 12.01100 0.210 A 3.50000e-01 2.76144e-01
+opls_774_ CT 6 12.01100 0.210 A 3.50000e-01 0.138072 ; scaled
+opls_775 CT 6 12.01100 0.160 A 3.50000e-01 2.76144e-01
+opls_775_ CT 6 12.01100 0.160 A 3.50000e-01 0.138072 ; scaled
+opls_776 CT 6 12.01100 -0.100 A 3.50000e-01 2.76144e-01
+opls_776_ CT 6 12.01100 -0.100 A 3.50000e-01 0.138072 ; scaled
+opls_777 HC 1 1.00800 0.030 A 2.42000e-01 6.27600e-02
+opls_777_ HC 1 1.00800 0.030 A 2.42000e-01 0.03138 ; scaled
+opls_778 HC 1 1.00800 0.030 A 2.42000e-01 6.27600e-02
+opls_778_ HC 1 1.00800 0.030 A 2.42000e-01 0.03138 ; scaled
+opls_779 HC 1 1.00800 0.060 A 2.42000e-01 6.27600e-02
+opls_779_ HC 1 1.00800 0.060 A 2.42000e-01 0.03138 ; scaled
+opls_781 P+ 15 30.97376 0.968 A 3.74000e-01 8.36800e-01
+opls_781_ P+ 15 30.97376 0.968 A 3.74000e-01 0.4184 ; scaled
+opls_782 CT 6 12.01100 -0.508 A 3.50000e-01 2.76144e-01
+opls_782_ CT 6 12.01100 -0.508 A 3.50000e-01 0.138072 ; scaled
+opls_783 CT 6 12.01100 -0.008 A 3.50000e-01 2.76144e-01
+opls_783_ CT 6 12.01100 -0.008 A 3.50000e-01 0.138072 ; scaled
+opls_784 HC 1 1.00800 0.172 A 2.50000e-01 1.25520e-01
+opls_784_ HC 1 1.00800 0.172 A 2.50000e-01 0.06276 ; scaled
+opls_785 P 15 30.97376 1.340 A 3.74000e-01 8.36800e-01
+opls_785_ P 15 30.97376 1.340 A 3.74000e-01 0.4184 ; scaled
+opls_786 F 9 18.99840 -0.390 A 3.11810e-01 2.55224e-01
+opls_786_ F 9 18.99840 -0.390 A 3.11810e-01 0.127612 ; scaled
+opls_787 N 7 14.00670 0.794 A 3.15000e-01 7.11280e-01
+opls_787_ N 7 14.00670 0.794 A 3.15000e-01 0.35564 ; scaled
+opls_788 O 8 15.99940 -0.598 A 2.86000e-01 8.78640e-01
+opls_788_ O 8 15.99940 -0.598 A 2.86000e-01 0.43932 ; scaled
+opls_795 OW 8 15.99940 0.000 A 3.21500e-01 5.85760e-01
+opls_795_ OW 8 15.99940 0.000 A 3.21500e-01 0.29288 ; scaled
+opls_796 HW 1 1.00800 0.511 A 0.00000e+00 0.00000e+00
+opls_796_ HW 1 1.00800 0.511 A 0.00000e+00 0 ; scaled
+opls_797 LP 0 0.00000 -1.022 A 0.00000e+00 0.00000e+00
+opls_797_ LP 0 0.00000 -1.022 A 0.00000e+00 0 ; scaled
+opls_900 NT 7 14.00670 -0.900 A 3.30000e-01 7.11280e-01
+opls_900_ NT 7 14.00670 -0.900 A 3.30000e-01 0.35564 ; scaled
+opls_901 NT 7 14.00670 -0.780 A 3.30000e-01 7.11280e-01
+opls_901_ NT 7 14.00670 -0.780 A 3.30000e-01 0.35564 ; scaled
+opls_902 NT 7 14.00670 -0.630 A 3.30000e-01 7.11280e-01
+opls_902_ NT 7 14.00670 -0.630 A 3.30000e-01 0.35564 ; scaled
+opls_903 CT 6 12.01100 0.000 A 3.50000e-01 2.76144e-01
+opls_903_ CT 6 12.01100 0.000 A 3.50000e-01 0.138072 ; scaled
+opls_904 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01
+opls_904_ CT 6 12.01100 0.020 A 3.50000e-01 0.138072 ; scaled
+opls_905 CT 6 12.01100 0.030 A 3.50000e-01 2.76144e-01
+opls_905_ CT 6 12.01100 0.030 A 3.50000e-01 0.138072 ; scaled
+opls_906 CT 6 12.01100 0.060 A 3.50000e-01 2.76144e-01
+opls_906_ CT 6 12.01100 0.060 A 3.50000e-01 0.138072 ; scaled
+opls_906B CT_2 6 12.01100 0.060 A 3.50000e-01 2.76144e-01
+opls_906B_ CT_2 6 12.01100 0.060 A 3.50000e-01 0.138072 ; scaled
+opls_907 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
+opls_907_ CT 6 12.01100 0.080 A 3.50000e-01 0.138072 ; scaled
+opls_908 CT 6 12.01100 0.090 A 3.50000e-01 2.76144e-01
+opls_908_ CT 6 12.01100 0.090 A 3.50000e-01 0.138072 ; scaled
+opls_909 H 1 1.00800 0.360 A 0.00000e+00 0.00000e+00
+opls_909_ H 1 1.00800 0.360 A 0.00000e+00 0 ; scaled
+opls_910 H 1 1.00800 0.380 A 0.00000e+00 0.00000e+00
+opls_910_ H 1 1.00800 0.380 A 0.00000e+00 0 ; scaled
+opls_911 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
+opls_911_ HC 1 1.00800 0.060 A 2.50000e-01 0.03138 ; scaled
+opls_912 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
+opls_912_ CT 6 12.01100 0.120 A 3.50000e-01 0.138072 ; scaled
+opls_912B CT_2 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
+opls_912B_ CT_2 6 12.01100 0.120 A 3.50000e-01 0.138072 ; scaled
+opls_913 CT 6 12.01100 0.180 A 3.50000e-01 2.76144e-01
+opls_913_ CT 6 12.01100 0.180 A 3.50000e-01 0.138072 ; scaled
+opls_914 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
+opls_914_ CT 6 12.01100 0.140 A 3.50000e-01 0.138072 ; scaled
+opls_915 CT 6 12.01100 0.150 A 3.50000e-01 2.76144e-01
+opls_915_ CT 6 12.01100 0.150 A 3.50000e-01 0.138072 ; scaled
+opls_916 CA 6 12.01100 0.180 A 3.55000e-01 2.92880e-01
+opls_916_ CA 6 12.01100 0.180 A 3.55000e-01 0.14644 ; scaled
+opls_917 CA 6 12.01100 0.200 A 3.55000e-01 2.92880e-01
+opls_917_ CA 6 12.01100 0.200 A 3.55000e-01 0.14644 ; scaled
+opls_918 CA 6 12.01100 0.210 A 3.55000e-01 2.92880e-01
+opls_918_ CA 6 12.01100 0.210 A 3.55000e-01 0.14644 ; scaled
+opls_925 CZ 6 12.01100 -0.210 A 3.30000e-01 3.59824e-01
+opls_925_ CZ 6 12.01100 -0.210 A 3.30000e-01 0.179912 ; scaled
+opls_926 HC 1 1.00800 0.200 A 2.42000e-01 6.27600e-02
+opls_926_ HC 1 1.00800 0.200 A 2.42000e-01 0.03138 ; scaled
+opls_927 CZ 6 12.01100 0.010 A 3.30000e-01 8.78640e-01
+opls_927_ CZ 6 12.01100 0.010 A 3.30000e-01 0.43932 ; scaled
+opls_928 CZ 6 12.01100 0.010 A 3.30000e-01 5.64840e-01
+opls_928_ CZ 6 12.01100 0.010 A 3.30000e-01 0.28242 ; scaled
+opls_929 CZ 6 12.01100 0.010 A 3.30000e-01 4.18400e-01
+opls_929_ CZ 6 12.01100 0.010 A 3.30000e-01 0.2092 ; scaled
+opls_930 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
+opls_930_ HC 1 1.00800 0.060 A 2.50000e-01 0.03138 ; scaled
+opls_931 CZ 6 12.01100 0.000 A 3.30000e-01 8.78640e-01
+opls_931_ CZ 6 12.01100 0.000 A 3.30000e-01 0.43932 ; scaled
+opls_940 N3 7 14.00670 -0.100 A 3.25000e-01 7.11280e-01
+opls_940_ N3 7 14.00670 -0.100 A 3.25000e-01 0.35564 ; scaled
+opls_941 H3 1 1.00800 0.290 A 0.00000e+00 0.00000e+00
+opls_941_ H3 1 1.00800 0.290 A 0.00000e+00 0 ; scaled
+opls_942 CT 6 12.01100 0.090 A 3.50000e-01 2.76144e-01
+opls_942_ CT 6 12.01100 0.090 A 3.50000e-01 0.138072 ; scaled
+opls_943 CT 6 12.01100 0.150 A 3.50000e-01 2.76144e-01
+opls_943_ CT 6 12.01100 0.150 A 3.50000e-01 0.138072 ; scaled
+opls_944 CT 6 12.01100 0.210 A 3.50000e-01 2.76144e-01
+opls_944_ CT 6 12.01100 0.210 A 3.50000e-01 0.138072 ; scaled
+opls_945 CT 6 12.01100 0.270 A 3.50000e-01 2.76144e-01
+opls_945_ CT 6 12.01100 0.270 A 3.50000e-01 0.138072 ; scaled
+opls_950 HC 1 1.00800 0.074 A 2.50000e-01 1.25520e-01
+opls_950_ HC 1 1.00800 0.074 A 2.50000e-01 0.06276 ; scaled
+opls_951 CT 6 12.01100 -0.029 A 3.50000e-01 2.76144e-01
+opls_951_ CT 6 12.01100 -0.029 A 3.50000e-01 0.138072 ; scaled
+opls_952 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01
+opls_952_ C 6 12.01100 0.700 A 3.75000e-01 0.21966 ; scaled
+opls_953 N3 7 14.00670 -0.352 A 3.25000e-01 7.11280e-01
+opls_953_ N3 7 14.00670 -0.352 A 3.25000e-01 0.35564 ; scaled
+opls_954 O2 8 15.99940 -0.709 A 2.96000e-01 8.78640e-01
+opls_954_ O2 8 15.99940 -0.709 A 2.96000e-01 0.43932 ; scaled
+opls_955 H3 1 1.00800 0.317 A 0.00000e+00 0.00000e+00
+opls_955_ H3 1 1.00800 0.317 A 0.00000e+00 0 ; scaled
+opls_956 F 9 18.99840 -0.220 A 2.94000e-01 2.55224e-01
+opls_956_ F 9 18.99840 -0.220 A 2.94000e-01 0.127612 ; scaled
+opls_957 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01
+opls_957_ CT 6 12.01100 0.020 A 3.50000e-01 0.138072 ; scaled
+opls_958 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01
+opls_958_ HC 1 1.00800 0.100 A 2.50000e-01 0.06276 ; scaled
+opls_959 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
+opls_959_ CT 6 12.01100 0.120 A 3.50000e-01 0.138072 ; scaled
+opls_960 CT 6 12.01100 0.220 A 3.50000e-01 2.76144e-01
+opls_960_ CT 6 12.01100 0.220 A 3.50000e-01 0.138072 ; scaled
+opls_961 CT 6 12.01100 0.360 A 3.50000e-01 2.76144e-01
+opls_961_ CT 6 12.01100 0.360 A 3.50000e-01 0.138072 ; scaled
+opls_962 CT 6 12.01100 0.240 A 3.50000e-01 2.76144e-01
+opls_962_ CT 6 12.01100 0.240 A 3.50000e-01 0.138072 ; scaled
+opls_963 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
+opls_963_ CT 6 12.01100 0.120 A 3.50000e-01 0.138072 ; scaled
+opls_964 CT 6 12.01100 0.480 A 3.50000e-01 4.05848e-01
+opls_964_ CT 6 12.01100 0.480 A 3.50000e-01 0.202924 ; scaled
+opls_965 F 9 18.99840 -0.120 A 2.95000e-01 2.21752e-01
+opls_965_ F 9 18.99840 -0.120 A 2.95000e-01 0.110876 ; scaled
+; special dummy-type particles
+MNH3 MNH3 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
+MNH3_ MNH3 0 0.00000 0.000 A 0.00000e+00 0 ; scaled
+MNH2 MNH2 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
+MNH2_ MNH2 0 0.00000 0.000 A 0.00000e+00 0 ; scaled
+MCH3A MCH3A 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
+MCH3A_ MCH3A 0 0.00000 0.000 A 0.00000e+00 0 ; scaled
+MCH3B MCH3B 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
+MCH3B_ MCH3B 0 0.00000 0.000 A 0.00000e+00 0 ; scaled
+MW MW 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
+MW_ MW 0 0.00000 0.000 A 0.00000e+00 0 ; scaled
+; These ion atomtypes are NOT part of OPLS, but since they are
+; needed for some proteins.
+Cu2+ Cu2+ 29 63.54600 2.000 A 2.08470e-01 4.76976e+00
+Cu2+_ Cu2+ 29 63.54600 2.000 A 2.08470e-01 2.38488 ; scaled
+Fe2+ Fe2+ 26 55.84700 2.000 A 2.59400e-01 5.43920e-02
+Fe2+_ Fe2+ 26 55.84700 2.000 A 2.59400e-01 0.027196 ; scaled
+; Added by DvdS 05/2005 copied from GROMACS force field.
+SI SI 14 28.08000 0.000 A 3.38550e-01 2.44704e+00
+SI_ SI 14 28.08000 0.000 A 3.38550e-01 1.22352 ; scaled
+; Some esoteric OPLS atomtypes are not freely available (or depreciated).
+; Interaction types involving these have been commented out.
+
+[ bondtypes ]
+; i j func b0 kb
+ OW HW 1 0.09572 502080.0 ; For TIP4F Water - wlj 1/98
+ OW LP 1 0.01750 753120.0 ; -idem-
+ C* HC 1 0.10800 284512.0 ;
+ C C3 1 0.15220 265265.6 ; END
+ C_2 C3 1 0.15220 265265.6 ; END
+ C_3 C3 1 0.15220 265265.6 ; END
+ C CA 1 0.14900 334720.0 ; wlj 8/97
+ C_2 CA 1 0.14900 334720.0 ; wlj 8/97
+ C_3 CA 1 0.14900 334720.0 ; wlj 8/97
+ C CB 1 0.14190 374049.6 ; GUA
+ C_2 CB 1 0.14190 374049.6 ; GUA
+ C_3 CB 1 0.14190 374049.6 ; GUA
+ C CM 1 0.14440 343088.0 ; THY
+ C_2 CM 1 0.14440 343088.0 ; THY
+ C_3 CM 1 0.14440 343088.0 ; THY
+ C CS 1 0.14900 334720.0 ;
+ C_2 CS 1 0.14900 334720.0 ;
+ C_3 CS 1 0.14900 334720.0 ;
+ C CT 1 0.15220 265265.6 ;
+ C_2 CT 1 0.15220 265265.6 ;
+ C_3 CT 1 0.15220 265265.6 ;
+ C CT_2 1 0.15220 265265.6 ; AA Calpha
+ C_3 CT_2 1 0.15220 265265.6 ; AA C-term
+ C N 1 0.13350 410032.0 ; AA
+ C_2 N 1 0.13350 410032.0 ; AA
+ C_3 N 1 0.13350 410032.0 ; AA
+ C N* 1 0.13830 354803.2 ; CYT,URA
+ C_2 N* 1 0.13830 354803.2 ; CYT,URA
+ C_3 N* 1 0.13830 354803.2 ; CYT,URA
+ C NA 1 0.13880 349782.4 ; URAGUA
+ C_2 NA 1 0.13880 349782.4 ; URAGUA
+ C_3 NA 1 0.13880 349782.4 ; URAGUA
+ C NC 1 0.13580 382417.6 ; CYT
+ C_2 NC 1 0.13580 382417.6 ; CYT
+ C_3 NC 1 0.13580 382417.6 ; CYT
+ C O 1 0.12290 476976.0 ; URAGUA,CYT,AA
+ C O_2 1 0.12290 476976.0 ; URAGUA,CYT,AA
+ C O_3 1 0.12290 476976.0 ; URAGUA,CYT,AA
+ C_2 O_2 1 0.12290 476976.0 ;
+ C O2 1 0.12500 548940.8 ; GLU,ASP
+ C_3 O2 1 0.12500 548940.8 ; GLU,ASP
+ C OH 1 0.13640 376560.0 ; TYR
+ NO ON 1 0.12250 460240.0 ; wlj nitro
+ CT NO 1 0.14900 313800.0 ; wlj nitro
+ CA NO 1 0.14600 334720.0 ; wlj nitro
+ CA OH 1 0.13640 376560.0 ;
+ CA OS 1 0.13640 376560.0 ; wlj
+ CB OS 1 0.13600 284512.0 ; wlj
+ CM OS 1 0.13700 376560.0 ; wlj
+ CM OH 1 0.13700 376560.0 ; wlj
+ CA O 1 0.13640 376560.0 ;
+ CA O_2 1 0.13640 376560.0 ;
+ C OS 1 0.13270 179075.2 ; J.Comp.Chem.1990,11,1181 SKF8
+ C_2 OS 1 0.13270 179075.2 ; J.Comp.Chem.1990,11,1181 SKF8
+ C* CB 1 0.14590 324678.4 ; TRP
+ C* CT 1 0.14950 265265.6 ; TRP(OL)
+ CU CT 1 0.15100 265265.6 ;
+ CR CT 1 0.15100 265265.6 ;
+ CS CT 1 0.14950 265265.6 ; wlj
+ C* CW 1 0.13520 456892.8 ; TRP
+ CA CR 1 0.13670 456892.8 ; from pyrrole- wlj
+ CA CS 1 0.14240 392459.2 ; wlj
+ CA CW 1 0.13670 456892.8 ; pyrrole- wlj
+ CQ O 1 0.13640 376560.0 ;
+ CQ O_2 1 0.13640 376560.0 ;
+ CS CW 1 0.13670 456892.8 ; wj/nm
+ CS CS 1 0.14240 392459.2 ; -idem-
+ CS CB 1 0.14240 392459.2 ; -idem-
+ CS HA 1 0.10800 307105.6 ; -idem-
+ CU NB 1 0.13200 343088.0 ; -idem-
+ CU CA 1 0.14210 392459.2 ; -idem-
+ CU HA 1 0.10800 307105.6 ; -idem-
+ NA NB 1 0.13490 334720.0 ; -idem-
+ OS NB 1 0.13990 386601.6 ; -idem-
+ OS CR 1 0.13570 386601.6 ; -idem-
+ C3 C3 1 0.15260 217568.0 ; Ethane
+ C3 NT 1 0.14480 319657.6 ; -idem-
+ CT NT 1 0.14480 319657.6 ; -idem-
+ NT NT 1 0.14450 292880.0 ; wlj
+ CO OS 1 0.13800 267776.0 ; Acetal- wlj 2/93
+ CO C3 1 0.15260 217568.0 ; -idem-
+ CW OS 1 0.13600 284512.0 ; Furan - wlj 4/97
+ C3 CM 1 0.15100 265265.6 ; THY(use std C-C)
+ C3 N 1 0.14490 282001.6 ; TEST!!!!
+ C3 N* 1 0.14750 282001.6 ; 9 methyl bases
+ C3 N2 1 0.14630 282001.6 ; ARG(OL)
+ C3 N3 1 0.14710 307105.6 ;
+ C3 OH 1 0.14250 323004.8 ; SUG(OL),SER
+ C3 OS 1 0.14250 267776.0 ; DMP
+ C3 S 1 0.18100 185769.6 ; MET(OL)
+ C3 SH 1 0.18100 185769.6 ; CYS(OL)
+ CA CA 1 0.14000 392459.2 ; TRP,TYR,PHE
+ CA C! 1 0.14000 392459.2 ;
+ C! C! 1 0.14600 322168.0 ; wlj
+ C! CS 1 0.14600 322168.0 ; wlj
+ C! CU 1 0.14600 322168.0 ; wlj
+ C! CV 1 0.14600 322168.0 ; wlj
+ C! CW 1 0.14600 322168.0 ; wlj
+ C! CR 1 0.14600 322168.0 ; wlj
+ C! C 1 0.14600 322168.0 ; wlj
+ C! C_2 1 0.14600 322168.0 ; wlj
+ C! C_3 1 0.14600 322168.0 ; wlj
+ C! CM 1 0.14600 322168.0 ; wlj
+ C! NA 1 0.14400 322168.0 ; wlj
+ CA CB 1 0.14040 392459.2 ; ADE
+ CA CM 1 0.14330 357313.6 ;
+ CA CN 1 0.14000 392459.2 ; TRP
+ CA CT 1 0.15100 265265.6 ; PHE,TYR
+ CA CY 1 0.14900 265265.6 ; wlj
+ CW CT 1 0.15040 265265.6 ; jtr: HID CB-CG
+ CV CT 1 0.15040 265265.6 ; jtr: HIE CB-CG
+ CX CT 1 0.15040 265265.6 ; jtr: HIP CB-CG
+ CX CA 1 0.15040 265265.6 ;
+ CX CX 1 0.13700 435136.0 ; copy from CV-CW for HIP
+ CX NA 1 0.13810 357313.6 ; jtr- HIP
+ CX HA 1 0.10800 307105.6 ; jtr- HIP
+ CA NY 1 0.13850 319657.6 ; jtr- neutral Arg; MLL
+ CA NZ 1 0.12610 418400.0 ; jtr- neutral Arg; MLL
+ NY H 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
+ NY H3 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
+ NZ H 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
+ NZ H3 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
+ CT NY 1 0.14480 319657.6 ; jtr- neutral Arg; MLL
+ CA N2 1 0.13400 402500.8 ; ARG
+ CQ N2 1 0.13400 402500.8 ; wlj
+ CR N2 1 0.13400 402500.8 ; wlj
+ CA NT 1 0.13400 402500.8 ; wj/rr anilines
+ CA NA 1 0.13810 357313.6 ; GUA
+ CQ N 1 0.13810 357313.6 ; wlj
+ CA NC 1 0.13390 404174.4 ; ADE,GUA,CYT
+ C! NC 1 0.13390 404174.4 ; wlj
+ NC NC 1 0.13200 418400.0 ; wlj pyridazine
+ NC NZ 1 0.12400 460240.0 ; wlj azide
+ NZ NZ 1 0.11200 460240.0 ; wlj azide
+ CA HA 1 0.10800 307105.6 ; PHE, etc.
+ CB CB 1 0.13700 435136.0 ; ADE,GUA
+ CR CS 1 0.13700 435136.0 ; wj
+ CV CW 1 0.13700 435136.0 ; wlj imidazole
+ CB CN 1 0.14190 374049.6 ; TRP
+ CB N* 1 0.13740 364844.8 ; ADE,GUA
+ CB NA 1 0.13740 364844.8 ; wlj
+ CB NB 1 0.13910 346435.2 ; ADE,GUA,HIS
+ CB NC 1 0.13540 385764.8 ; ADE,GUA
+ CR NC 1 0.13540 385764.8 ; wj
+ CW CW 1 0.13750 428441.6 ;
+ CK HA 1 0.10800 284512.0 ;
+ CK H5 1 0.10800 307105.6 ;
+ CK N* 1 0.13710 368192.0 ;
+ CK NA 1 0.13710 368192.0 ;
+ CK NB 1 0.13040 442667.2 ;
+ CM CM 1 0.13400 459403.2 ; wlj
+ CM C= 1 0.13400 459403.2 ; wlj
+ CW C= 1 0.13650 459403.2 ;
+ C= C= 1 0.14600 322168.0 ; wlj 1,3-diene 3/97
+ C C 1 0.15100 292880.0 ; wlj oxalic acid, etc.
+ C C_2 1 0.15100 292880.0 ; wlj oxalic acid, etc.
+ C C_3 1 0.15100 292880.0 ; wlj oxalic acid, etc.
+ C= C 1 0.14600 322168.0 ; wlj acrolein
+ C= C_2 1 0.14600 322168.0 ; wlj acrolein
+ C= C_3 1 0.14600 322168.0 ; wlj acrolein
+ CT C+ 1 0.14600 445847.0 ; wlj- JACS 94, 4632 (1972)
+ C+ HC 1 0.10840 445847.0 ; wlj- -idem-
+ CM CT 1 0.15100 265265.6 ; wlj
+ C= CT 1 0.15100 265265.6 ; wlj
+ CM HC 1 0.10800 284512.0 ; wlj
+ CM H4 1 0.10800 307105.6 ;
+ C= HC 1 0.10800 284512.0 ; wlj
+ HC C 1 0.10900 284512.0 ; wlj 7/96
+ HC C_2 1 0.10900 284512.0 ; wlj 7/96
+ HC C_3 1 0.10900 284512.0 ; wlj 7/96
+ CT CZ 1 0.14700 326352.0 ; wlj 9/98 do 11/98
+ CA CZ 1 0.14510 334720.0 ; wlj 9/98
+ CY CZ 1 0.14510 334720.0 ; wlj
+ CZ NZ 1 0.11570 543920.0 ; wlj 9/98
+ CZ CZ 1 0.12100 962320.0 ; do 11/98- JPOC, 9, 191 (1996)
+ HC CZ 1 0.10800 351456.0 ; do 01/99- JPOC, 9, 191 (1996)
+ CM N* 1 0.13650 374886.4 ;
+ CM NA 1 0.13650 374886.4 ; copy from above for CytH+ (jtr 5-14-91)
+ CN NA 1 0.13800 358150.4 ; TRP
+ CQ HA 1 0.10800 307105.6 ;
+ CQ H5 1 0.10800 307105.6 ;
+ CQ NC 1 0.13240 420073.6 ;
+ CR HA 1 0.10800 307105.6 ;
+ CR H5 1 0.10800 307105.6 ;
+ CR NA 1 0.13430 399153.6 ; HIS
+ CR NB 1 0.13350 408358.4 ; HIS(MOD)
+ CT CT 1 0.15290 224262.4 ; CHARMM 22 parameter file
+ CT CT_2 1 0.15290 224262.4 ; AA Calpha
+ CT CT_3 1 0.15290 224262.4 ; Pro CD
+ CT CT_4 1 0.15290 224262.4 ; Trifluoroethanol
+ CT HC 1 0.10900 284512.0 ; CHARMM 22 parameter file
+ CT_2 HC 1 0.10900 284512.0 ; AA Calpha
+ CT_3 HC 1 0.10900 284512.0 ; Pro CD
+ CT_4 HC 1 0.10900 284512.0 ; Trifluoroethanol
+ CT_3 N 1 0.14490 282001.6 ; Pro CD
+ CT_3 NT 1 0.14490 282001.6 ; Pro CD
+ CT N 1 0.14490 282001.6 ;
+ CT_2 N 1 0.14490 282001.6 ; AA Calpha
+ CT_2 NT 1 0.14480 319657.6 ; -idem-
+ CT NC 1 0.14490 282001.6 ; wj azide
+ CY N 1 0.14490 282001.6 ; wj
+ CT N* 1 0.14750 282001.6 ;
+ CT NA 1 0.14750 282001.6 ; copy from above for CytH+ (jtr 5-14-91)
+ CT N2 1 0.14630 282001.6 ; ARG(OL)
+ CT N3 1 0.14710 307105.6 ; LYS(OL)
+ CT_2 N3 1 0.14710 307105.6 ; AA Calpha
+ CT_3 N3 1 0.14710 307105.6 ; Pro CD
+ CT OH 1 0.14100 267776.0 ;
+ CT_4 OH 1 0.14100 267776.0 ; ifluoroethanol
+ NT OH 1 0.14500 267776.0 ; wlj
+ NT OS 1 0.14500 267776.0 ; wlj
+ N OH 1 0.13800 334720.0 ; wlj
+ CT OS 1 0.14100 267776.0 ;
+ CT S 1 0.18100 185769.6 ; CYX(OL)
+ CY S 1 0.18100 185769.6 ; wj
+ CR S 1 0.17600 209200.0 ; wlj
+ CW S 1 0.17400 209200.0 ; wlj
+ CA SH 1 0.17400 209200.0 ; wlj
+ CT SH 1 0.18100 185769.6 ; CYS(OL)
+ CT Cl 1 0.17810 205016.0 ; wlj- from MM2 (Tet 31, 1971 (75))
+ CA Cl 1 0.17250 251040.0 ; wlj
+ CM Cl 1 0.17250 251040.0 ; wlj
+ C Cl 1 0.17900 251040.0 ; wlj
+ C_2 Cl 1 0.17900 251040.0 ; wlj
+ C_3 Cl 1 0.17900 251040.0 ; wlj
+ CZ Cl 1 0.16370 276144.0 ; wlj
+ CT Br 1 0.19450 205016.0 ; wlj
+ CA Br 1 0.18700 251040.0 ; wlj
+ CM Br 1 0.19000 251040.0 ; wlj
+ C Br 1 0.19800 251040.0 ;
+ C_2 Br 1 0.19800 251040.0 ;
+ C_3 Br 1 0.19800 251040.0 ;
+ CZ Br 1 0.17840 276144.0 ; wlj
+ CA I 1 0.20800 230120.0 ; wlj
+ CV HA 1 0.10800 307105.6 ;
+ CV H4 1 0.10800 307105.6 ;
+ CV NB 1 0.13940 343088.0 ; ADE,GUA,HIS
+ CW NB 1 0.13940 343088.0 ;
+ CW H4 1 0.10800 307105.6 ;
+ CW HA 1 0.10800 307105.6 ; pyrrole- wlj
+ CW NA 1 0.13810 357313.6 ; TRP,HIS
+ CW N 1 0.13810 357313.6 ;
+ CY CY 1 0.15090 217568.0 ; cyclopropanes- wlj
+ CY CT 1 0.15100 234304.0 ; -idem-
+ CY HC 1 0.10880 284512.0 ; -idem-
+ H N 1 0.10100 363171.2 ;
+ H N3 1 0.10100 363171.2 ;
+ H N* 1 0.10100 363171.2 ;
+ H N2 1 0.10100 363171.2 ; URA,GUA,HIS
+ H NA 1 0.10100 363171.2 ; URA,GUA,HIS
+ H NT 1 0.10100 363171.2 ;
+ H3 N2 1 0.10100 363171.2 ; ADE,GUA,CYT,GLN,ASN,ARG
+ H3 N3 1 0.10100 363171.2 ; LYS(OL)
+ HO OH 1 0.09450 462750.4 ; SUG(OL) wlj mod 0.96-> 0.945
+ HO OS 1 0.09450 462750.4 ; SUG(OL) 6/6/94
+ HS SH 1 0.13360 229283.2 ; CYS(OL)
+ LP S 1 0.06790 502080.0 ;
+ LP SH 1 0.06790 502080.0 ;
+ O2 P 1 0.14800 439320.0 ; SUG(OL)
+ O P 1 0.14800 439320.0 ;
+ OH P 1 0.16100 192464.0 ; SUG(OL)
+ OS P 1 0.16100 192464.0 ; SUG(OL)
+ CT P 1 0.18430 177401.6 ; wlj 11/95 MM3 based JACS 114, 8536 (92)
+ CA P 1 0.17800 184096.0 ;
+ CT P+ 1 0.18200 177401.6 ; wlj 9/97
+ S S 1 0.20380 138908.8 ; CYX(OL) SCHERAGA
+ CT C3 1 0.15260 217568.0 ; Added DSM (from C3-CH)
+ CA NB 1 0.13910 346435.2 ; Added DSM (from CB-NB)
+ CA N 1 0.13810 357313.6 ; Added DSM (from GUA)
+ CB CT 1 0.15100 265265.6 ; Added DSM (from CA-CT)
+ CT F 1 0.13320 307105.6 ; PAK CT-F for CHF3 (emd 5-09-94)
+ CA F 1 0.13540 351456.0 ; wlj
+ CM F 1 0.13400 351456.0 ; wlj
+ CZ F 1 0.12790 376560.0 ; wlj
+ C F 1 0.13570 351456.0 ; wlj
+ C_2 F 1 0.13570 351456.0 ; wlj
+ C_3 F 1 0.13570 351456.0 ; wlj
+ CT CO 1 0.15290 224262.4 ; =CT-CT- wd 3/95
+ OH CO 1 0.13800 267776.0 ; =CO-OS- wd 3/96
+ HC CO 1 0.10900 284512.0 ; =CT-HC- wd 3/95
+ SY C3 1 0.18100 185769.6 ;
+ SY CA 1 0.17700 284512.0 ;
+ SY OY 1 0.14400 585760.0 ;
+ SZ OY 1 0.15300 585760.0 ;
+ SY N 1 0.16700 363171.2 ;
+ SY CT 1 0.17700 284512.0 ;
+ SZ CT 1 0.17900 284512.0 ;
+ U OU 1 0.18000 418400.0 ; J Phys Chem 97, 5685 (1993)
+ CA S 1 0.17600 209200.0 ; thioanisole
+ CM S 1 0.17600 209200.0 ;
+ CM CY 1 0.15100 265265.6 ;
+ CY NT 1 0.14480 319657.6 ;
+ SY NT 1 0.17700 284512.0 ;
+ C NT 1 0.15220 265265.6 ;
+ C_2 NT 1 0.15220 265265.6 ;
+ C_3 NT 1 0.15220 265265.6 ;
+ C CW 1 0.14900 334720.0 ;
+ C_2 CW 1 0.14900 334720.0 ;
+ C_3 CW 1 0.14900 334720.0 ;
+
+[ constrainttypes ]
+; this section is implemented manually from bond & angle values
+; account for larger inertia with heavy hydrogens
+; no heavy hydrogens.
+; constraints for the rigid NH3 groups
+ MNH3 CT 2 0.158255
+ MNH3 CT_2 2 0.158255
+ MNH3 MNH3 2 0.080236
+; constraints for rigid umbrella-shaped NH2 group
+ MNH2 CT 2 0.152820
+ MNH2 CT_2 2 0.152820
+ MNH2 MNH2 2 0.067542
+; constraints for 1st type rigid CH3 (angle *-CT-HC is 109.5)
+ MCH3A C 2 0.166040
+ MCH3A C_2 2 0.166040
+ MCH3A CW 2 0.164312
+ MCH3A CV 2 0.164312
+ MCH3A CS 2 0.163448
+ MCH3A CA 2 0.164888
+ MCH3A CB 2 0.164888
+ MCH3A N 2 0.159040
+ MCH3A S 2 0.193874
+ MCH3A MCH3A 2 0.092160
+; constraints for 2nd type rigid CH3 (angle *-CT-HC is 110.7)
+ MCH3B CT 2 0.167031
+ MCH3B CT_2 2 0.167031
+ MCH3B CT_3 2 0.167031
+ MCH3B CO 2 0.167031
+ MCH3B MCH3B 2 0.091456
+; angle-derived constraints for OH and SH groups in proteins
+; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
+ N HO 2 0.18682
+ C HO 2 0.19393
+ CA HO 2 0.19393
+ CT HO 2 0.19305
+ CO HO 2 0.19039
+ CT HS 2 0.23593
+ CA HS 2 0.23018
+
+[ angletypes ]
+; i j k func th0 cth
+ HW OW HW 1 109.500 627.600 ; For TIP4F Water - wj 1/98
+ HW OW LP 1 54.750 418.400 ; For TIP4F Water - wj 1/98
+ OU U OU 1 180.000 1255.200 ; J Phys Chem 97, 5685 (1993)
+ HC C* CW 1 126.800 292.880 ;
+ HC C* CB 1 126.800 292.880 ;
+ HC CS CW 1 126.800 292.880 ;
+ HC CS CB 1 126.800 292.880 ;
+ HA CA CW 1 126.900 292.880 ; wlj - pyrrole
+ HC C= CW 1 122.000 292.880 ; wlj
+ HA CW CA 1 130.700 292.880 ; wlj
+ HA CW C= 1 130.700 292.880 ; wlj
+ HA CW NA 1 121.600 292.880 ; wlj
+ CT CW NA 1 121.600 585.760 ; wlj
+ C! CW NA 1 121.600 585.760 ; wlj
+ CT CW OS 1 121.600 585.760 ; wlj
+ C! CW OS 1 121.600 585.760 ; wlj
+ CA CW NA 1 121.600 585.760 ; wlj
+ HA CW CV 1 130.700 292.880 ; wlj - imidazole
+ HA CV CW 1 128.200 292.880 ; wlj
+ HC CT CZ 1 108.500 292.880 ; wlj
+ CT CT CR 1 114.000 527.184 ;
+ CT CT CZ 1 112.700 488.273 ; wlj
+ CT CZ CZ 1 180.000 1255.200 ; do 11/98 - JPOC, 9, 191(1996)
+ CA CZ CZ 1 180.000 1338.880 ; wlj
+ HC CZ CZ 1 180.000 937.216 ; do 1/99 - JPOC, 9, 191(1996)
+ CA CA CZ 1 120.000 585.760 ; wlj
+ CA CA CR 1 120.000 527.184 ;
+ CA CA CX 1 120.000 711.280 ;
+ CA CR NB 1 111.000 585.760 ; wlj
+ CT CZ NZ 1 180.000 1255.200 ; wlj
+ N2 CZ NZ 1 180.000 1255.200 ; wlj
+ CA CZ NZ 1 180.000 1255.200 ; wlj
+ CT CX NA 1 121.600 585.760 ; jtr - copy from CT-CW-NA for HIP
+ HA CX CX 1 130.700 292.880 ; jtr - copy from HA-CW-CV for HIP
+ CX CX NA 1 106.300 585.760 ; jtr - copy from CV-CW-NA for HIP
+ CX NA CR 1 109.800 585.760 ; jtr - copy from CW-NA-CR for HIP
+ C3 C N 1 116.600 585.760 ; ACET(OL) BENEDETTI
+ C3 C O 1 120.400 669.440 ; ACET(OL)
+ C3 C O_2 1 120.400 669.440 ; ACET(OL)
+ C3 C O_3 1 120.400 669.440 ; ACET(OL)
+ C3 C_2 O_2 1 120.400 669.440 ; ACET(OL)
+ C3 C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
+ CA C CA 1 120.000 711.280 ; TYR(OL) GELIN
+ CA C_2 CA 1 120.000 711.280 ; TYR(OL) GELIN
+ CA C OH 1 120.000 585.760 ; TYR(OL) GELIN
+ CA CA O 1 120.000 585.760 ;
+ CA CA OH 1 120.000 585.760 ;
+ CA CA SH 1 120.000 585.760 ; wlj
+ CA CA OS 1 120.000 585.760 ; wlj
+ CM CM OS 1 123.000 585.760 ; wlj
+ C= CM OS 1 123.000 585.760 ; wlj
+ CM CM OH 1 123.000 585.760 ; wlj
+ C= CM OH 1 123.000 585.760 ; wlj
+ CB C NA 1 111.300 585.760 ; GUA
+ CB C_2 NA 1 111.300 585.760 ; GUA
+ CB C O 1 128.800 669.440 ; GUA
+ CB C O_2 1 128.800 669.440 ; GUA
+ CB C O_3 1 128.800 669.440 ; GUA
+ CB C_2 O_2 1 128.800 669.440 ; GUA
+ CB C N 1 111.300 585.760 ; wlj
+ CS C O 1 128.200 669.440 ; wj
+ CS C O_2 1 128.200 669.440 ; wj
+ CS C O_3 1 128.200 669.440 ; wj
+ CS C_2 O_2 1 128.200 669.440 ; wj
+ CM C NA 1 114.100 585.760 ; THY
+ CM C_2 NA 1 114.100 585.760 ; THY
+ CM C O 1 125.300 669.440 ; THY
+ CM C O_2 1 125.300 669.440 ; THY
+ CM C O_3 1 125.300 669.440 ; THY
+ CM C_2 O_2 1 125.300 669.440 ; THY
+ CM C C 1 117.200 669.440 ; (JP 1-6-91)
+ CM C C_2 1 117.200 669.440 ; (JP 1-6-91)
+ CM C C_3 1 117.200 669.440 ; (JP 1-6-91)
+ CM C_2 C 1 117.200 669.440 ; (JP 1-6-91)
+ CM C_2 C_2 1 117.200 669.440 ; (JP 1-6-91)
+ CM C_2 C_3 1 117.200 669.440 ; (JP 1-6-91)
+ CM C OH 1 108.000 585.760 ;
+ C= C O 1 124.000 669.440 ; wlj
+ C= C O_2 1 124.000 669.440 ; wlj
+ C= C O_3 1 124.000 669.440 ; wlj
+ C= C_2 O_2 1 124.000 669.440 ; wlj
+ C= C OH 1 108.000 585.760 ;
+ C= C HC 1 116.000 669.440 ; wlj
+ C= C_2 HC 1 116.000 669.440 ; wlj
+ CT C N 1 116.600 585.760 ;
+ CT_2 C N 1 116.600 585.760 ;
+ CA C N 1 115.500 585.760 ; wlj 8/97 benzamide
+ CM C N 1 115.500 585.760 ; wlj
+ CT C O 1 120.400 669.440 ;
+ CT C O_2 1 120.400 669.440 ;
+ CT C O_3 1 120.400 669.440 ;
+ CT C_2 O_2 1 120.400 669.440 ;
+ CT_2 C O 1 120.400 669.440 ;
+ CT_2 C O_2 1 120.400 669.440 ;
+ CT_2 C O_3 1 120.400 669.440 ;
+ CT_2 C_2 O_2 1 120.400 669.440 ; 4
+ CA C O 1 120.400 669.440 ; wlj
+ CA C O_2 1 120.400 669.440 ; wlj
+ CA C O_3 1 120.400 669.440 ; wlj
+ CA C_2 O_2 1 120.400 669.440 ; wlj
+ CT NO ON 1 117.500 669.440 ; wlj nitro
+ CA NO ON 1 117.500 669.440 ; wlj nitro
+ CT CT NO 1 111.100 527.184 ; wlj nitro
+ HC CT NO 1 105.000 292.880 ; wlj nitro
+ CA CA NO 1 120.000 711.280 ; wlj nitro
+ HC C N 1 114.000 334.720 ; wlj
+ HC C OS 1 115.000 334.720 ; -idem-
+ HC C_2 OS 1 115.000 334.720 ; -idem-
+ HC C OH 1 115.000 334.720 ; -idem-
+ O C HC 1 123.000 292.880 ; wlj
+ O_2 C HC 1 123.000 292.880 ; wlj
+ O_3 C HC 1 123.000 292.880 ; wlj
+ O_2 C_2 HC 1 123.000 292.880 ; wlj
+ NC C HC 1 122.000 292.880 ; wlj
+ NC C_2 HC 1 122.000 292.880 ; wlj
+ CT C OH 1 108.000 585.760 ; RCOOH wlj 2/15/95
+ CT_2 C OH 1 108.000 585.760 ;
+ CT C CT 1 116.000 585.760 ; wlj 7/96
+ CT C_2 CT 1 116.000 585.760 ; wlj 7/96
+ CT C CA 1 116.000 585.760 ; wlj
+ CT C_2 CA 1 116.000 585.760 ; wlj
+ C= C CT 1 116.000 585.760 ; wlj
+ C= C_2 CT 1 116.000 585.760 ; wlj
+ CT C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
+ CT_2 C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
+ CT CT Cl 1 109.800 577.392 ; wlj - from MM2
+ C CT Cl 1 109.800 577.392 ; wlj
+ C CT_2 Cl 1 109.800 577.392 ;
+ CA CA Cl 1 120.000 627.600 ;
+ CM CM Cl 1 121.500 627.600 ;
+ Cl CM HC 1 114.000 502.080 ;
+ Cl CT Cl 1 111.700 652.704 ;
+ HC CT Cl 1 107.600 426.768 ;
+ CT CT Br 1 110.000 577.392 ;
+ C CT Br 1 109.800 577.392 ;
+ C_2 CT Br 1 109.800 577.392 ;
+ C_3 CT Br 1 109.800 577.392 ;
+ CT C Cl 1 109.000 627.600 ;
+ CT C_2 Cl 1 109.000 627.600 ; wlj
+ CT C Br 1 109.000 627.600 ; wlj
+ CT C_2 Br 1 109.000 627.600 ; wlj
+ O C Cl 1 119.000 627.600 ; wlj
+ O_2 C Cl 1 119.000 627.600 ; wlj
+ O_3 C Cl 1 119.000 627.600 ; wlj
+ O_2 C_2 Cl 1 119.000 627.600 ; wlj
+ O C Br 1 119.000 627.600 ; wlj
+ O_2 C Br 1 119.000 627.600 ; wlj
+ O_3 C Br 1 119.000 627.600 ; wlj
+ O_2 C_2 Br 1 119.000 627.600 ; wlj
+ CA CA Br 1 120.000 627.600 ; wlj
+ CM CM Br 1 120.000 627.600 ; wlj
+ Br CM HC 1 114.000 502.080 ; wlj
+ Br CT Br 1 111.700 652.704 ; wlj
+ HC CT Br 1 107.600 426.768 ; wlj
+ CA CA I 1 120.000 627.600 ; wlj
+ CA CA F 1 120.000 669.440 ; wlj
+ CM CM F 1 121.500 669.440 ; wlj
+ C CM F 1 121.500 669.440 ; wlj
+ F CM HC 1 112.000 418.400 ; wlj
+ F CM F 1 108.000 669.440 ; wlj
+ F C O 1 121.000 669.440 ; wlj
+ F C O_2 1 121.000 669.440 ; wlj
+ F C O_3 1 121.000 669.440 ; wlj
+ F C_2 O_2 1 121.000 669.440 ; wlj
+ F C CT 1 111.000 669.440 ; wlj
+ F C_2 CT 1 111.000 669.440 ; wlj
+ N C O 1 122.900 669.440 ; AA(OL)
+ N C O_2 1 122.900 669.440 ; AA(OL)
+ N C O_3 1 122.900 669.440 ; AA(OL)
+ N C_2 O_2 1 122.900 669.440 ; AA(OL)
+ N C N 1 114.200 585.760 ; copy from above for Urea (jtr 5-14-91)
+ N C_2 N 1 114.200 585.760 ; copy from above for Urea (jtr 5-14-91)
+ N* C NA 1 115.400 585.760 ; URA
+ N* C_2 NA 1 115.400 585.760 ; URA
+ N* C NC 1 118.600 585.760 ; CYT
+ N* C_2 NC 1 118.600 585.760 ; CYT
+ NA C NA 1 118.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
+ NA C_2 NA 1 118.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
+ N* C O 1 120.900 669.440 ; URA,CYT
+ N* C O_2 1 120.900 669.440 ; URA,CYT
+ N* C O_3 1 120.900 669.440 ; URA,CYT
+ N* C_2 O_2 1 120.900 669.440 ; URA,CYT
+ NA C O 1 120.600 669.440 ; URA(2),GUA
+ NA C O_2 1 120.600 669.440 ; URA(2),GUA
+ NA C O_3 1 120.600 669.440 ; URA(2),GUA
+ NA C_2 O_2 1 120.600 669.440 ; URA(2),GUA
+ NC C O 1 122.500 669.440 ; CYT
+ NC C O_2 1 122.500 669.440 ; CYT
+ NC C O_3 1 122.500 669.440 ; CYT
+ NC C_2 O_2 1 122.500 669.440 ; CYT
+ NC C NA 1 118.600 585.760 ;
+ NC C_2 NA 1 118.600 585.760 ;
+ NA CM H4 1 119.100 292.880 ;
+ N CA HA 1 119.100 292.880 ; wlj
+ ON NO ON 1 125.000 669.440 ; wlj nitro
+ O_3 C OH 1 121.000 669.440 ; RCOOH wlj 2/15/95
+ O2 C_3 O2 1 126.000 669.440 ; GLU(OL) SCH JPC 79,2379
+ CB C* CT 1 128.600 585.760 ; TRP(OL)
+ CB C* CW 1 106.400 711.280 ; TRP(OL)
+ CT C* CW 1 125.000 585.760 ; TRP(OL)
+ CB CS CT 1 128.600 585.760 ;
+ CB CS CW 1 106.400 711.280 ;
+ CT CS CW 1 125.000 585.760 ; TRP(OL)
+ CT CT NT 1 109.470 470.281 ; wlj - MM3 based - JACS 112, 8314 (90)
+ C3 CT NT 1 109.470 470.281 ; wlj - MM3 based - JACS 112, 8314 (90)
+ CT CT_2 NT 1 109.470 470.281 ;
+ C CA CA 1 120.000 711.280 ; TYR(OL)
+ C_2 CA CA 1 120.000 711.280 ; TYR(OL)
+ C_3 CA CA 1 120.000 711.280 ; TYR(OL)
+ C CA HA 1 120.000 292.880 ;
+ C_2 CA HA 1 120.000 292.880 ;
+ C_3 CA HA 1 120.000 292.880 ;
+ CA CA CA 1 120.000 527.184 ; PHE(OL)
+ CA C! CA 1 120.000 527.184 ; wlj
+ CA C! C! 1 120.000 527.184 ; wlj
+ CA CA C! 1 120.000 527.184 ; wlj
+ CA C! CR 1 120.000 527.184 ; wlj
+ CA C! CS 1 120.000 527.184 ; wlj
+ CA C! CW 1 120.000 527.184 ; wlj
+ CA C! CU 1 120.000 527.184 ; wlj
+ CA C! CV 1 120.000 527.184 ; wlj
+ CA CA CB 1 120.000 527.184 ; TRP(OL)
+ CA CA CN 1 120.000 711.280 ; TRP(OL)
+ CA CA CM 1 124.000 585.760 ; wlj/mp
+ CA CM CT 1 119.700 711.280 ; wlj/mp
+ CA CM C= 1 117.000 711.280 ;
+ CA CA CT 1 120.000 585.760 ; PHE(OL)
+ CA CA NT 1 120.100 585.760 ; wlj/rr anilines
+ CA CA HA 1 120.000 292.880 ;
+ C! CA HA 1 120.000 292.880 ; wlj
+ CT NC CQ 1 118.600 585.760 ;
+ CT NC NZ 1 120.000 585.760 ; wlj azide
+ NC NZ NZ 1 180.000 836.800 ; wlj azide
+ CT CT NC 1 109.000 543.920 ; wlj azide
+ NC CA HA 1 116.000 292.880 ; wlj 12/96 based on pyridine
+ CA CA NC 1 124.000 585.760 ; wlj -idem-
+ CA C! NC 1 124.000 585.760 ; wlj -idem-
+ C! CA NC 1 124.000 585.760 ; wlj -idem-
+ C! C! NC 1 124.000 585.760 ; wlj -idem-
+ CA NC CA 1 117.000 585.760 ; wlj -idem-
+ CA NC C! 1 117.000 585.760 ; wlj -idem-
+ CA NC CY 1 125.800 585.760 ; wlj
+ CA CA CW 1 107.400 585.760 ; wlj 1/97 based on pyrrole
+ CV NA H 1 120.000 292.880 ;
+ CW NA CW 1 109.800 585.760 ; wlj -idem-
+ CW NA CT 1 125.800 585.760 ;
+ CV CW NA 1 106.300 585.760 ; wlj 1/97 based on imidazole
+ CV CW N 1 106.300 585.760 ; wlj imidazole
+ CW CV NB 1 111.000 585.760 ; wlj -idem-
+ CW NA CR 1 109.800 585.760 ; wlj -idem-
+ CB NA CR 1 109.800 585.760 ; wlj
+ CW C= C= 1 106.000 292.880 ; wlj
+ CA NA CK 1 109.800 585.760 ; wlj
+ NC CA CT 1 116.000 585.760 ; wlj
+ NC CQ CT 1 115.500 585.760 ; wlj
+ NC CQ O 1 122.500 669.440 ;
+ NB CV CT 1 124.500 585.760 ; wlj
+ CA CV NB 1 111.000 585.760 ; wlj
+ CA NC NC 1 117.000 585.760 ; wlj pyridazine
+ CT NC NC 1 117.000 585.760 ; wlj azo
+ OS CW CS 1 110.600 585.760 ; wlj
+ OS CW CA 1 110.600 585.760 ; wlj
+ OS CW C= 1 110.000 585.760 ; wlj furan
+ CW OS CW 1 106.500 585.760 ; wlj furan
+ CW OS CB 1 106.500 585.760 ; wlj furan
+ CR OS CB 1 106.500 585.760 ; wlj furan
+ OS CW HA 1 113.400 292.880 ; wlj furan
+ S CW HA 1 113.400 292.880 ; wlj
+ S CR CA 1 111.000 585.760 ; wlj
+ S CR HA 1 113.400 292.880 ; wlj
+ S CW CV 1 111.000 585.760 ; wlj
+ S CW CS 1 111.000 585.760 ; wlj
+ S CW N 1 115.000 585.760 ;
+ NA CW CS 1 107.700 585.760 ; wj/nm
+ CW CS CS 1 107.300 585.760 ; -idem-
+ CW CS HA 1 125.700 292.880 ; -idem-
+ CW CS C! 1 125.700 585.760 ; -idem-
+ CS CW C! 1 132.100 585.760 ; -idem-
+ CS CS C! 1 127.500 585.760 ; -idem-
+ CS CW HA 1 132.100 292.880 ; -idem-
+ CS CW CT 1 132.100 585.760 ; -idem-
+ CS CW CA 1 132.100 585.760 ; -idem-
+ CS CS HA 1 127.500 292.880 ; -idem-
+ CU NB NA 1 104.100 585.760 ; -idem-
+ CW NB NA 1 104.100 585.760 ; -idem-
+ NB CU HA 1 118.900 292.880 ; -idem-
+ NB CU CA 1 111.900 585.760 ; -idem-
+ NB CU CT 1 118.900 585.760 ; -idem-
+ NB CW CT 1 118.900 585.760 ; -idem-
+ NB CW S 1 115.000 585.760 ;
+ CU CS CW 1 103.800 585.760 ; -idem-
+ CW CS CW 1 103.800 585.760 ; -idem-
+ NB CU CS 1 111.900 585.760 ; -idem-
+ NB CW CS 1 111.900 585.760 ; -idem-
+ CA CU HA 1 128.600 292.880 ; -idem-
+ CU CA HA 1 128.200 292.880 ; -idem-
+ CU CA CW 1 103.800 585.760 ; -idem-
+ CU NB OS 1 105.300 585.760 ; -idem-
+ NB NA CW 1 113.100 468.608 ; -idem-
+ CB NA NB 1 113.100 468.608 ; -idem-
+ CR NA CT 1 125.800 585.760 ;
+ CR NA NB 1 113.100 468.608 ; -idem-
+ NB NA H 1 118.400 468.608 ; -idem-
+ NB NA CA 1 118.400 585.760 ; -idem-
+ NB NA CT 1 118.400 585.760 ; -idem-
+ CW OS NB 1 108.900 585.760 ; -idem-
+ NB CR OS 1 115.000 585.760 ; -idem-
+ NB CR S 1 115.000 585.760 ; -idem-
+ CR OS CW 1 104.000 585.760 ; -idem-
+ CV CW OS 1 108.000 585.760 ; -idem-
+ HA CR OS 1 117.000 292.880 ; -idem-
+ OS CM HC 1 114.500 292.880 ;
+ CB CA HA 1 120.000 292.880 ;
+ CB CA N2 1 123.500 585.760 ; ADE
+ CB CA NC 1 117.300 585.760 ; ADE
+ CM CA N2 1 120.100 585.760 ;
+ CA CA N2 1 120.100 585.760 ; wlj
+ CM CA NC 1 121.500 585.760 ;
+ CM CA NA 1 121.500 585.760 ; copy from above for CytH+ (jtr 5-14-91)
+ CN CA HA 1 120.000 292.880 ;
+ NY CA NY 1 111.800 585.760 ; jtr: neutral ARG
+ NZ CA NY 1 124.100 585.760 ; jtr: neutral ARG
+ CA NZ H 1 113.000 292.880 ; jtr: neutral ARG
+ CA NZ H3 1 113.000 292.880 ; jtr: neutral ARG
+ CA NY H 1 112.500 418.400 ; jtr: neutral ARG
+ CA NY H3 1 112.500 418.400 ; jtr: neutral ARG
+ CA NY CT 1 120.500 418.400 ; jtr: neutral ARG
+ H NY H 1 106.400 364.845 ; jtr: neutral ARG
+ H3 NY H3 1 106.400 364.845 ; jtr: neutral ARG
+ CT NY H 1 109.500 292.880 ; jtr: neutral ARG
+ CT NY H3 1 109.500 292.880 ; jtr: neutral ARG
+ CT CT NY 1 111.200 669.440 ; jtr: neutral ARG
+ HC CT NY 1 109.500 292.880 ; jtr: neutral ARG
+ N2 CA N2 1 120.000 585.760 ; ARG(OL)
+ N2 CA NA 1 116.000 585.760 ; GUA
+ N2 CA NC 1 119.300 585.760 ; ADE,GUA
+ N2 CQ NC 1 119.300 585.760 ; wlj
+ N2 CQ N 1 116.000 585.760 ; wlj
+ NA CA NC 1 123.300 585.760 ; GUA
+ C CB CB 1 119.200 711.280 ; GUA
+ C_2 CB CB 1 119.200 711.280 ; GUA
+ C_3 CB CB 1 119.200 711.280 ; GUA
+ C CB NB 1 130.000 585.760 ; GUA
+ C_2 CB NB 1 130.000 585.760 ; GUA
+ C_3 CB NB 1 130.000 585.760 ; GUA
+ N CQ NC 1 123.300 585.760 ; wlj
+ C CS CW 1 130.000 585.760 ; wj
+ C_2 CS CW 1 130.000 585.760 ; wj
+ C_3 CS CW 1 130.000 585.760 ; wj
+ C CB CW 1 130.000 585.760 ; wj
+ C_2 CB CW 1 130.000 585.760 ; wj
+ C_3 CB CW 1 130.000 585.760 ; wj
+ C* CB CA 1 134.900 711.280 ; TRP(OL)
+ CA CB CA 1 134.900 711.280 ; TRP(OL)
+ C* CB CN 1 108.800 711.280 ; TRP(OL)
+ CS CB CA 1 134.900 711.280 ;
+ CS CB CN 1 108.800 711.280 ;
+ CA CB CB 1 117.300 711.280 ; ADE
+ CA CB CN 1 116.200 711.280 ; TRP
+ CA CB NB 1 132.400 585.760 ; ADE
+ CB CB N* 1 106.200 585.760 ; GUA,ADE
+ CB CB NA 1 106.200 585.760 ; wlj
+ CS CR NA 1 106.200 585.760 ; wj
+ CR CS CW 1 110.400 585.760 ; wj
+ CB CB NC 1 127.700 585.760 ; GUA,ADE
+ CB CB N 1 127.700 585.760 ; wj
+ CS CR NC 1 127.700 585.760 ; wj
+ N* CB NC 1 126.200 585.760 ; GUA,ADE
+ NA CB NC 1 126.200 585.760 ; wlj
+ NB CB N 1 126.200 585.760 ; wj
+ NB CR N 1 126.200 585.760 ; wj
+ NA CR NC 1 126.200 585.760 ; wj
+ CT CW CV 1 130.700 585.760 ; jtr: HID CB-CG-CD2
+ CT CV CW 1 130.700 585.760 ; jtr: HIE CB-CG-CD2
+ CT CX CX 1 130.700 585.760 ; jtr: HIP CB-CG-CD2
+ CT CW CW 1 120.000 585.760 ;
+ CW CW NA 1 120.000 585.760 ;
+ CA CA NA 1 108.700 585.760 ; TRP(OL)
+ N* CK NB 1 113.900 585.760 ;
+ NA CK NB 1 113.900 585.760 ; wlj
+ NA CK H5 1 123.050 292.880 ;
+ N* CK H5 1 123.050 292.880 ;
+ NB CK H5 1 123.050 292.880 ;
+ C CM C3 1 119.700 711.280 ; THY
+ C_2 CM C3 1 119.700 711.280 ; THY
+ C_3 CM C3 1 119.700 711.280 ; THY
+ C CM CM 1 120.700 711.280 ;
+ C_2 CM CM 1 120.700 711.280 ;
+ C_3 CM CM 1 120.700 711.280 ;
+ C CM CT 1 119.700 585.760 ;
+ C_2 CM CT 1 119.700 585.760 ;
+ C_3 CM CT 1 119.700 585.760 ;
+ C CA CT 1 119.700 585.760 ; wlj
+ C_2 CA CT 1 119.700 585.760 ; wlj
+ C_3 CA CT 1 119.700 585.760 ; wlj
+ C CM HC 1 119.700 292.880 ;
+ C_2 CM HC 1 119.700 292.880 ;
+ C_3 CM HC 1 119.700 292.880 ;
+ CA CM CM 1 117.000 711.280 ;
+ CA CM HC 1 123.300 292.880 ;
+ CM CM CT 1 124.000 585.760 ; wlj
+ CM C= C= 1 124.000 585.760 ; wlj
+ CM C= C 1 118.700 585.760 ; wlj
+ CM C= C_2 1 118.700 585.760 ; wlj
+ CM C= C_3 1 118.700 585.760 ; wlj
+ CM C= CT 1 124.000 585.760 ; wlj
+ C= C= CT 1 124.000 585.760 ; wlj
+ CT CM C= 1 124.000 585.760 ; mwm
+ CM CT CM 1 112.400 527.184 ; mwm
+ CM CT OS 1 120.000 585.760 ;
+ CM CT OH 1 109.500 418.400 ;
+ CM CM HC 1 120.000 292.880 ; wlj
+ CM CM H4 1 119.700 292.880 ;
+ CM C= HC 1 120.000 292.880 ; wlj
+ C= CM HC 1 120.000 292.880 ; wlj
+ C= C= HC 1 120.000 292.880 ; wlj
+ C C= HC 1 119.700 292.880 ;
+ C_2 C= HC 1 119.700 292.880 ;
+ C_3 C= HC 1 119.700 292.880 ;
+ CT C HC 1 115.000 292.880 ; wlj
+ CT C_2 HC 1 115.000 292.880 ; wlj
+ CA C HC 1 115.000 292.880 ; wlj
+ CA C_2 HC 1 115.000 292.880 ; wlj
+ CT CM HC 1 117.000 292.880 ; wlj
+ HC CM HC 1 117.000 292.880 ; wlj
+ CT CM CT 1 130.000 585.760 ; wlj
+ CT C+ CT 1 120.000 1445.990 ; wlj JACS 94, 4632 (1972)
+ CT C+ HC 1 120.000 1204.992 ; wlj -idem-
+ CT CT C+ 1 105.000 527.184 ; wlj
+ HC CT C+ 1 105.000 292.880 ; wlj
+ CM CM N* 1 121.200 585.760 ;
+ CM CM NA 1 121.200 585.760 ; copy from above for CytH+ (jtr 5-14-91)
+ HC CM N* 1 119.100 292.880 ;
+ HC CM NA 1 119.100 292.880 ; copy from above for CytH+ (jtr 5-14-91)
+ CA CN CB 1 122.700 711.280 ; TRP
+ CA CN NA 1 132.800 585.760 ; TRP(OL)
+ CB CA CW 1 106.400 527.184 ;
+ CB CA CT 1 128.600 585.760 ;
+ CB CN NA 1 104.400 585.760 ;
+ HA CQ NC 1 115.450 292.880 ;
+ H5 CQ NC 1 115.450 292.880 ;
+ NC CQ NC 1 129.100 585.760 ;
+ HA CR NA 1 120.000 292.880 ;
+ HA CX NA 1 120.000 292.880 ; jtr: HIP HD2-CD2-NE2
+ HA CR NB 1 120.000 292.880 ;
+ HA CK N* 1 120.000 292.880 ;
+ HA CK NA 1 120.000 292.880 ; wlj
+ HA CK NB 1 120.000 292.880 ; wlj
+ NA CR NA 1 120.000 585.760 ; HISP(OL)
+ NA CR NB 1 120.000 585.760 ; HIS(OL)
+ NA CR CT 1 125.000 585.760 ; wlj
+ NB CR CT 1 125.000 585.760 ; wlj
+ NA CR SY 1 120.000 585.760 ; wlj
+ NB CR SY 1 120.000 585.760 ; wlj
+ C CT CT 1 111.100 527.184 ; AA
+ C_2 CT CT 1 111.100 527.184 ; AA
+ C_3 CT CT 1 111.100 527.184 ; AA
+ C CT CT_2 1 111.100 527.184 ; AA
+ C_2 CT CT_2 1 111.100 527.184 ; AA
+ C_3 CT CT_2 1 111.100 527.184 ; AA
+ C CT_2 CT 1 111.100 527.184 ; AA
+ C_2 CT_2 CT 1 111.100 527.184 ; AA
+ C_3 CT_2 CT 1 111.100 527.184 ; AA
+ CM CT CT 1 111.100 527.184 ; -idem- wlj
+ CW CT HC 1 109.500 292.880 ; jtr: HID HB-CB-CG
+ CV CT HC 1 109.500 292.880 ; jtr: HIE HB-CB-CG
+ CX CT HC 1 109.500 292.880 ; jtr: HIP HB-CB-CG
+ C CT HC 1 109.500 292.880 ;
+ C_2 CT HC 1 109.500 292.880 ;
+ C_3 CT HC 1 109.500 292.880 ;
+ C CT_2 HC 1 109.500 292.880 ;
+ C_2 CT_2 HC 1 109.500 292.880 ;
+ C_3 CT_2 HC 1 109.500 292.880 ;
+ C CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
+ C_2 CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
+ C_3 CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
+ C CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
+ C_2 CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
+ C_3 CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
+ C CT NC 1 110.100 527.184 ; wj
+ C_2 CT NC 1 110.100 527.184 ; wj
+ C_3 CT NC 1 110.100 527.184 ; wj
+ C* CT CT 1 115.600 527.184 ; TRP(OL)
+ C* CT CT_2 1 115.600 527.184 ; TRP(OL)
+ C* CT HC 1 109.500 292.880 ;
+ CS CT CT 1 115.600 527.184 ; wj
+ CS CT HC 1 109.500 292.880 ; wj
+ CA CT CT 1 114.000 527.184 ; PHE(OL) SCH JPC 79,2379
+ CA CT CT_2 1 114.000 527.184 ; PHE(OL) SCH JPC 79,2379
+ CA CT HC 1 109.500 292.880 ;
+ CW CT CT 1 114.000 527.184 ; jtr: HID CA-CB-CG
+ CW CT CT_2 1 114.000 527.184 ; jtr: HID CA-CB-CG
+ CV CT CT 1 114.000 527.184 ; jtr: HIE CA-CB-CG
+ CV CT CT_2 1 114.000 527.184 ; jtr: HIE CA-CB-CG
+ CX CT CT 1 114.000 527.184 ; jtr: HIP CA-CB-CG
+ CX CT CT_2 1 114.000 527.184 ; jtr: HIP CA-CB-CG
+ CM CT HC 1 109.500 292.880 ;
+ C= CT HC 1 109.500 292.880 ; wlj
+ CT CT CT 1 112.700 488.273 ; CHARMM 22 parameter file
+ CT_2 CT CT 1 112.700 488.273 ; CHARMM 22 parameter file
+ CT CT_2 CT 1 112.700 488.273 ; CHARMM 22 parameter file
+ CT CT CT_3 1 112.700 488.273 ; CHARMM 22 parameter file
+ C3 CT C3 1 109.500 334.720 ;
+ C3 CT C 1 109.500 527.184 ; from CA-CT-CT
+ CT_2 CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
+ CT CT_2 HC 1 110.700 313.800 ; CHARMM 22 parameter file
+ CT CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
+ CT CT_3 HC 1 110.700 313.800 ; CHARMM 22 parameter file
+ CT_3 CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
+ CT CT_4 HC 1 110.700 313.800 ; Trifluoroethanol
+ CT CT N 1 109.700 669.440 ; ALA JACS 94, 2657
+ CT CT_2 N 1 109.700 669.440 ; ALA JACS 94, 2657
+ CT CT_3 N 1 109.700 669.440 ; Pro CD
+ CT CT_3 NT 1 109.700 669.440 ; Pro CD
+ CT CT N* 1 109.500 418.400 ;
+ CT CT N2 1 111.200 669.440 ; ARG JCP 76, 1439
+ C CT N3 1 111.200 669.440 ; Amino terminal residues
+ C_2 CT N3 1 111.200 669.440 ; Amino terminal residues
+ C_3 CT N3 1 111.200 669.440 ; Amino terminal residues
+ C CT_2 N3 1 111.200 669.440 ; Amino terminal residues
+ C_2 CT_2 N3 1 111.200 669.440 ; Amino terminal residues
+ C_3 CT_2 N3 1 111.200 669.440 ; Amino terminal residues
+ C CT NT 1 111.200 669.440 ; wlj
+ C CT_2 NT 1 111.200 669.440 ; wlj
+ C_2 CT NT 1 111.200 669.440 ; wlj
+ C_3 CT NT 1 111.200 669.440 ; wlj
+ CA CT N 1 109.700 669.440 ;
+ CA CT NT 1 111.200 669.440 ; wlj
+ CA CT NA 1 111.200 669.440 ; wlj
+ CT CT NA 1 111.200 669.440 ;
+ CT CA N 1 109.700 669.440 ; MDDR
+ CT CT N3 1 111.200 669.440 ; LYS(OL) JCP 76, 1439
+ CT CT_2 N3 1 111.200 669.440 ; LYS(OL) JCP 76, 1439
+ CT CT_3 N3 1 111.200 669.440 ; CD
+ CT CT OH 1 109.500 418.400 ;
+ CT_2 CT OH 1 109.500 418.400 ;
+ CT CT_4 OH 1 109.500 418.400 ; Trifluoroethanol
+ CA CT OH 1 109.500 418.400 ; wlj
+ CT CT OS 1 109.500 418.400 ;
+ CA CT OS 1 109.500 418.400 ;
+ CT CT S 1 114.700 418.400 ; CYX SCHERAGA JPC 79,1428
+ CT_2 CT S 1 114.700 418.400 ; CYX SCHERAGA JPC 79,1428
+ CT CT SH 1 108.600 418.400 ; CYS
+ CT_2 CT SH 1 108.600 418.400 ; CYS
+ CA CT S 1 114.700 418.400 ; wlj
+ CW CT S 1 114.700 418.400 ; wlj
+ CT NT H 1 109.500 292.880 ;
+ CT_3 NT H 1 109.500 292.880 ;
+ CT_2 NT H 1 109.500 292.880 ;
+ CA NT H 1 111.000 292.880 ; wlj/rr anilines
+ CA NT CT 1 109.500 418.400 ; -idem-
+ CT NT CT 1 107.200 433.462 ; wlj - MM3 based JACS 112, 8314 (90)
+ CT NT C3 1 107.200 433.462 ; -idem-
+ C3 NT C3 1 107.200 433.462 ; -idem-
+ HC CT HC 1 107.800 276.144 ; CHARMM 22 parameter file
+ HC CT_2 HC 1 107.800 276.144 ; CHARMM 22 parameter file
+ HC CT_3 HC 1 107.800 276.144 ; CHARMM 22 parameter file
+ HC CT_4 HC 1 107.800 276.144 ; Trifluoroethanol
+ CY CY HC 1 117.200 313.800 ; cyclopropanes - wlj 10/97
+ CY CY CY 1 60.000 251.040 ; -idem-
+ CY CY CT 1 117.200 313.800 ; -idem-
+ CY CT HC 1 110.700 313.800 ; -idem-
+ HC CY HC 1 114.300 292.880 ; -idem-
+ HC CY CT 1 114.300 292.880 ; -idem-
+ CY CY NC 1 89.000 669.440 ;
+ HC CY NC 1 109.500 292.880 ; small rings
+ HC CY N 1 108.000 292.880 ; -idem-
+ CY CY N 1 126.000 313.800 ; -idem-
+ HC CY S 1 108.000 313.800 ; -idem-
+ CY CY S 1 128.000 460.240 ; -idem-
+ CY N C 1 128.000 460.240 ; -idem-
+ CY N H 1 113.000 334.720 ; -idem-
+ CY S CT 1 94.000 518.816 ; -idem-
+ HC CT N 1 109.500 292.880 ;
+ HC CT_2 N 1 109.500 292.880 ;
+ HC CT_3 N 1 109.500 292.880 ;
+ HC CT_3 NT 1 109.500 292.880 ;
+ HC CT N* 1 109.500 292.880 ;
+ HC CT NA 1 109.500 292.880 ; copy from above for CytH+ (jtr 5-14-91)
+ HC CT N2 1 109.500 292.880 ;
+ HC CT N3 1 109.500 292.880 ;
+ HC CT_2 N3 1 109.500 292.880 ;
+ HC CT_3 N3 1 109.500 292.880 ;
+ HC CT NT 1 109.500 292.880 ; JACS 115, 9620 (93)
+ HC CT_2 NT 1 109.500 292.880 ;
+ HC CT NC 1 109.500 292.880 ;
+ HC CT OH 1 109.500 292.880 ;
+ C CT OH 1 109.500 418.400 ;
+ C_2 CT OH 1 109.500 418.400 ;
+ C_3 CT OH 1 109.500 418.400 ;
+ HC CT_4 OH 1 109.500 292.880 ; fluoroethanol
+ HC CT OS 1 109.500 292.880 ; SUG
+ HC CT S 1 109.500 292.880 ;
+ HC CT P 1 109.500 343.088 ; wlj 11/95 MM3 based JACS 114, 8536 (92)
+ CT CT P 1 109.500 359.824 ; -idem-
+ CA CT P 1 109.500 359.824 ; -idem-
+ CT CT P+ 1 109.500 359.824 ; wlj 9/97
+ CT P+ CT 1 109.500 376.560 ; -idem- AMBER OS-P-OS
+ HC CT P+ 1 109.500 343.088 ; -idem-
+ HC CT SH 1 109.500 292.880 ;
+ N* CT OS 1 109.500 418.400 ;
+ CW CW NB 1 120.000 585.760 ;
+ HA CV NB 1 120.000 292.880 ;
+ C* CW HA 1 120.000 292.880 ;
+ C* CW NA 1 108.700 585.760 ; TRP(OL)
+ H4 CW NA 1 120.000 292.880 ;
+ HA CA NA 1 120.000 292.880 ;
+ C N C3 1 121.900 418.400 ;
+ C N CT 1 121.900 418.400 ;
+ C N CT_2 1 121.900 418.400 ;
+ C N CT_3 1 121.900 418.400 ;
+ C N CA 1 121.900 418.400 ; wlj
+ C N H 1 119.800 292.880 ; AA(OL)
+ C3 N H 1 118.400 317.984 ;
+ CT N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
+ CT_2 N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
+ CT_2 N CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
+ CT_3 N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
+ CT_3 N CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
+ CT_3 NT CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
+ CA N CT 1 118.000 418.400 ; wj
+ CA NC CT 1 118.000 418.400 ; wj
+ CT N H 1 118.400 317.984 ;
+ CT_2 N H 1 118.400 317.984 ;
+ CT_3 N H 1 118.400 317.984 ;
+ CT_3 N H3 1 118.400 317.984 ;
+ H N H 1 120.000 292.880 ; ADE,CYT,GUA,GLN,ASN **
+ H N2 H 1 113.000 292.880 ; wlj
+ H3 N H3 1 120.000 292.880 ; ADE,CYT,GUA,GLN,ASN **
+ C N* CM 1 121.600 585.760 ;
+ C_2 N* CM 1 121.600 585.760 ;
+ C_3 N* CM 1 121.600 585.760 ;
+ C NA CM 1 121.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
+ C_2 NA CM 1 121.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
+ C_3 NA CM 1 121.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
+ C N* CT 1 117.600 585.760 ;
+ C_2 N* CT 1 117.600 585.760 ;
+ C_3 N* CT 1 117.600 585.760 ;
+ C N* H 1 119.200 292.880 ;
+ C_2 N* H 1 119.200 292.880 ;
+ C_3 N* H 1 119.200 292.880 ;
+ C3 N* CB 1 125.800 585.760 ; 9 methylated guan,aden
+ C3 N* CK 1 128.800 585.760 ;
+ CM N* CT 1 121.200 585.760 ;
+ CM N* H 1 119.200 292.880 ;
+ CM NA H 1 119.200 292.880 ; copy from above for CytH+ (jtr 5-14-91)
+ C3 N2 CA 1 123.200 418.400 ; ARG(OL)
+ CA N2 CA 1 123.200 418.400 ;
+ CA N2 CT 1 123.200 418.400 ; ARG(OL)
+ CA N2 CX 1 123.200 418.400 ;
+ N2 CX NZ 1 180.000 585.760 ;
+ CA N2 H 1 120.000 292.880 ; ARG(OL)
+ CQ N2 H 1 120.000 292.880 ; wlj
+ CA N2 H3 1 120.000 292.880 ; ADE,CYT,GUA,ARG
+ CT N2 H3 1 118.400 292.880 ; ARG(OL)
+ CT N2 H 1 118.400 292.880 ;
+ H3 N2 H3 1 120.000 292.880 ; ADE,CYT,GUA,GLN,ASN,ARG
+ C3 N3 H3 1 109.500 292.880 ;
+ CT N3 H3 1 109.500 292.880 ; LYS
+ CT_2 N3 H3 1 109.500 292.880 ; LYS
+ CT N3 H 1 109.500 292.880 ; LYS
+ CT_3 N3 H3 1 109.500 292.880 ; Pro CD
+ CT_3 N3 H 1 109.500 292.880 ; Pro CD
+ H3 N3 H3 1 109.500 292.880 ; LYS
+ H N3 H 1 109.500 292.880 ; LYS
+ CT N3 CT 1 113.000 418.400 ; proline j.phys chem 1979 p 2361
+ CT_2 N3 CT_3 1 113.000 418.400 ; proline j.phys chem 1979 p 2361
+ CT_2 N3 CT 1 113.000 418.400 ; proline j.phys chem 1979 p 2361
+ C NA C 1 126.400 585.760 ; URA
+ C NA C_2 1 126.400 585.760 ; URA
+ C NA C_3 1 126.400 585.760 ; URA
+ C_2 NA C_2 1 126.400 585.760 ; URA
+ C_2 NA C_3 1 126.400 585.760 ; URA
+ C_3 NA C_3 1 126.400 585.760 ; URA
+ C N C 1 126.400 585.760 ; wlj
+ C NA CA 1 125.200 585.760 ; GUA
+ C_2 NA CA 1 125.200 585.760 ; GUA
+ C_3 NA CA 1 125.200 585.760 ; GUA
+ C N CQ 1 125.200 585.760 ; wj
+ C NA H 1 116.800 292.880 ; GUA,URA(2)
+ C_2 NA H 1 116.800 292.880 ; GUA,URA(2)
+ C_3 NA H 1 116.800 292.880 ; GUA,URA(2)
+ CA NA H 1 118.000 292.880 ; GUA
+ CQ N H 1 118.000 292.880 ; wlj
+ CN NA CW 1 111.600 585.760 ; TRP(OL)
+ CN NA H 1 123.100 292.880 ; TRP
+ CR NA H 1 120.000 292.880 ; HIS(OL)
+ CW NA H 1 120.000 292.880 ; HIS(OL)
+ CX NA H 1 120.000 292.880 ; jtr HIP
+ CB N* CK 1 105.400 585.760 ;
+ CB N* CT 1 125.800 585.760 ;
+ CB N* H 1 125.800 251.040 ;
+ CK N* CT 1 128.800 585.760 ;
+ CK N* H 1 128.800 251.040 ;
+ CB NA CK 1 105.400 585.760 ; wlj
+ CB NA CT 1 125.800 585.760 ; wlj
+ CB NA H 1 125.800 251.040 ; wlj
+ CK NA CT 1 128.800 585.760 ; wlj
+ CK NA H 1 128.800 251.040 ; wlj
+ CB NB CK 1 103.800 585.760 ;
+ CR NB CV 1 110.000 585.760 ; HIS(OL) wlj 1/97
+ CR NB CB 1 110.000 585.760 ; wlj
+ CR NB CW 1 110.000 585.760 ;
+ C NC CA 1 120.500 585.760 ; CYT
+ C_2 NC CA 1 120.500 585.760 ; CYT
+ C_3 NC CA 1 120.500 585.760 ; CYT
+ CA NC CB 1 112.200 585.760 ; GUA
+ CA NC CQ 1 118.600 585.760 ;
+ CQ NC CQ 1 118.600 585.760 ; wlj 1,3,5-triazine
+ CB NC CQ 1 111.000 585.760 ;
+ CR NC CQ 1 111.000 585.760 ; wj
+ C3 NT H 1 108.100 361.498 ; wlj MM3 based
+ H NT H 1 106.400 364.845 ; wlj MM3 based
+ H N OH 1 110.200 292.880 ; wlj
+ C N OH 1 115.700 384.928 ; wlj
+ N OH HO 1 105.400 410.032 ; wlj
+ C OH HO 1 113.000 292.880 ; TYR(PHENOL) HARMONY MEOH
+ CA OH HO 1 113.000 292.880 ;
+ CM OH HO 1 109.000 292.880 ; wj
+ C3 OH HO 1 108.500 460.240 ; SUG,SER(OL,mod)
+ CT OH HO 1 108.500 460.240 ;
+ CT_4 OH HO 1 108.500 460.240 ; Trifluoroethanol
+ HO OH P 1 108.500 376.560 ; SUG(OL)
+ C OS C3 1 116.900 694.544 ;
+ C_2 OS C3 1 116.900 694.544 ;
+ O C OS 1 123.400 694.544 ; J.Comp.Chem.1990,11,1181 for SKF8
+ O C_2 OS 1 123.400 694.544 ; J.Comp.Chem.1990,11,1181 for SKF8
+ O_2 C_2 OS 1 123.400 694.544 ; J.Comp.Chem.1990,11,1181 for SKF8
+ C OS CT 1 116.900 694.544 ; -idem-
+ C_2 OS CT 1 116.900 694.544 ; -idem-
+ OS C CT 1 111.400 677.808 ; -idem-
+ OS C_2 CT 1 111.400 677.808 ; -idem-
+ OS C CT_2 1 111.400 677.808 ; -idem-
+ OS C CA 1 111.400 677.808 ; wlj
+ C OS CA 1 116.900 694.544 ; wlj
+ C_2 OS CA 1 116.900 694.544 ; wlj
+ OS CO OH 1 111.550 774.876 ; Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94)
+ OS CO OS 1 111.550 774.876 ; ACETAL- wlj 2/93
+ C3 OS CO 1 113.000 836.800 ; -idem-
+ C3 CO OS 1 109.500 669.440 ; -idem-
+ C3 CO C3 1 109.500 334.720 ; -idem-
+ OS CO CT 1 109.500 418.400 ; hexopyranoses : CT-CT-OS- wd 3/95 Glucose
+ CO CT CT 1 112.700 488.273 ; -idem- : CT-CT-CT- wd 6/95 Glucose
+ CT CO OH 1 109.500 418.400 ; -idem- : CT-CT-OH- wd 6/95 Glucose
+ CT CO HC 1 110.700 313.800 ; -idem- : CT-CT-HC- wd 6/95 Glucose
+ CO OH HO 1 108.500 460.240 ; -idem- : CT-OH-HO- wd 6/95 Glucose
+ OS CO HC 1 109.500 292.880 ; -idem- : HC-CT-OS- wd 6/95 Glucose
+ CO OS CT 1 109.500 502.080 ; -idem- : CT-OS-CT- wd 6/95 Glucose
+ CO CT HC 1 110.700 313.800 ; -idem- : CT-CT-HC- wd 6/95 Glucose
+ CO CT OH 1 109.500 418.400 ; -idem- : CT-CT-OH- wd 6/95 Glucose
+ OH CO HC 1 109.500 292.880 ; -idem- : HC-CT-OS- wd 6/95 Glucose
+ HC CO HC 1 109.500 276.144 ; -idem- : HC-CT-HC- wd 6/95
+ CA OS NB 1 108.900 585.760 ;
+ CA OS CA 1 111.000 627.600 ; wlj 9/97
+ CA OS P 1 120.500 836.800 ; mll
+ C3 OS P 1 120.500 836.800 ; DMPhos based
+ CT OS CT 1 109.500 502.080 ;
+ CT OS CA 1 111.000 627.600 ; wlj 9/97
+ CT OS CM 1 111.000 627.600 ; wlj
+ CT OS P 1 120.500 836.800 ;
+ O2 P O2 1 119.900 1171.520 ; SUG(OL)
+ O2 P OH 1 108.230 376.560 ; SUG(OL)
+ O2 P OS 1 108.230 836.800 ; SUG(OL)
+ OH P OS 1 102.600 376.560 ; SUG(OL)
+ OS P OS 1 102.600 376.560 ; SUG(OL)
+ O P OH 1 108.230 836.800 ; SUG(OL)
+ O P OS 1 108.230 836.800 ; SUG(OL)
+ OH P OH 1 102.600 376.560 ; SUG(OL)
+ CT P OS 1 109.500 376.560 ; wlj 11/95
+ CT P O2 1 109.500 376.560 ; wlj 11/95
+ CT P O 1 109.500 376.560 ; wlj 11/95
+ CA P OS 1 109.500 376.560 ; wlj 11/95
+ CA P OH 1 109.500 376.560 ; wlj 11/95
+ CA P O 1 109.500 376.560 ; wlj 11/95
+ C3 S LP 1 96.700 1255.200 ;
+ C3 S S 1 103.700 569.024 ; CYX(OL) SCHERAGA JPC 79,1428
+ CT S CT 1 98.900 518.816 ; MET(OL)
+ CR S CW 1 90.000 619.232 ; wlj
+ CW S CW 1 97.000 619.232 ; wlj
+ CT S LP 1 96.700 1255.200 ;
+ CT S S 1 103.700 569.024 ; CYX(OL) SCHERAGA JPC 79,1428
+ LP S LP 1 160.000 0.000 ;
+ LP S S 1 96.700 1255.200 ;
+ C3 SH HS 1 96.000 368.192 ; CYS(OL)
+ C3 SH LP 1 96.700 1255.200 ;
+ CT SH HS 1 96.000 368.192 ; CYS(OL)
+ CA SH HS 1 96.000 418.400 ; wlj
+ CT SH LP 1 96.700 1255.200 ;
+ HS SH HS 1 92.070 292.880 ;
+ HS SH LP 1 96.700 1255.200 ;
+ LP SH LP 1 160.000 0.000 ;
+ P OS P 1 120.500 836.800 ;
+ CA CT CA 1 109.500 334.720 ; -idem-
+ CA CT C 1 112.000 527.184 ; wlj
+ CA CT C_2 1 112.000 527.184 ; wlj
+ CA CT C_3 1 112.000 527.184 ; wlj
+ CT CA NA 1 120.000 585.760 ; Added DSM (from CT-CC-NA)
+ CT CA N2 1 120.100 585.760 ;
+ N2 CA N 1 120.000 585.760 ;
+ CA NA CA 1 125.200 585.760 ; Added DSM (from C-NA-CA)
+ CA CA NB 1 108.700 585.760 ; Added DSM (from CA-CA-NA)
+ NA CA NB 1 123.300 585.760 ; Added DSM (from NA-CA-NC)
+ CA NB CA 1 125.200 585.760 ; Added DSM (from C-NA-CA)
+ HA CA NB 1 119.100 292.880 ; Added DSM (from HC-CM-NA)
+ CA CA N 1 120.000 585.760 ; Added DSM (from CA-CA-NA)
+ CA N H 1 119.800 292.880 ; Added DSM (from C-N-H)
+ CB CT HC 1 109.500 292.880 ; Added DSM (from CA-CT-HC)
+ CA CB CT 1 120.000 585.760 ; Added DSM (from CA-CA-CT)
+ CB CA NA 1 108.700 585.760 ; Added DSM (from CA-CA-NA)
+ CB CB CT 1 120.000 585.760 ; Added DSM (from CA-CA-CT)
+ CB CB NB 1 110.400 585.760 ; GUA,ADE
+ CB CT CT 1 114.000 527.184 ; Added DSM (from CA-CT-CT)
+ CT CT F 1 109.500 418.400 ; PAK F-CT-HC (emd 5-09-94)
+ CT_4 CT F 1 109.500 418.400 ; Trifluoroethanol
+ CA CT F 1 109.500 418.400 ; wlj
+ F CT F 1 109.100 644.336 ; PAK F-CT-F (emd 5-09-94)
+ HC CT F 1 107.000 334.720 ; wlj
+ CT C C 1 117.200 669.440 ; (JP 1-6-91) SKF8
+ CT C C_2 1 117.200 669.440 ; (JP 1-6-91) SKF8
+ CT C C_3 1 117.200 669.440 ; (JP 1-6-91) SKF8
+ CT C_2 C 1 117.200 669.440 ; (JP 1-6-91) SKF8
+ CT C_2 C_2 1 117.200 669.440 ; (JP 1-6-91) SKF8
+ CT C_2 C_3 1 117.200 669.440 ; (JP 1-6-91) SKF8
+ C C O 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C C O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C C O_3 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C C_2 O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_2 C O 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_2 C O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_2 C O_3 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_2 C_2 O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_3 C O 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_3 C O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_3 C O_3 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_3 C_2 O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C C N 1 116.600 585.760 ; (JP 1-5-91) SKF8
+ C_2 C N 1 116.600 585.760 ; (JP 1-5-91) SKF8
+ C_3 C N 1 116.600 585.760 ; (JP 1-5-91) SKF8
+ C C_2 N 1 116.600 585.760 ; (JP 1-5-91) SKF8
+ C_2 C_2 N 1 116.600 585.760 ; (JP 1-5-91) SKF8
+ C_3 C_2 N 1 116.600 585.760 ; (JP 1-5-91) SKF8
+ OY SY N 1 107.000 1004.160 ;
+ OY SY OY 1 119.000 870.272 ;
+ OY SZ CT 1 107.000 619.232 ;
+ OY SY CT 1 108.900 619.232 ;
+ OY SY CA 1 107.200 619.232 ;
+ N SY CA 1 103.000 836.800 ;
+ SY CA CA 1 119.400 711.280 ;
+ SY CT HC 1 109.500 292.880 ;
+ SZ CT HC 1 109.500 292.880 ;
+ CT SY CT 1 102.000 518.816 ;
+ CA SY CT 1 102.000 518.816 ;
+ CR SY CT 1 102.000 518.816 ;
+ CU CT SY 1 119.400 711.280 ;
+ CT SZ CT 1 96.000 518.816 ;
+ CT CT SY 1 108.600 418.400 ;
+ CT CT SZ 1 108.600 418.400 ;
+ N SY CT 1 103.000 836.800 ;
+ SY N CT 1 120.000 418.400 ;
+ H N SY 1 111.000 836.800 ;
+ OS C N 1 111.400 677.808 ; bhap, copy from OS-C-CT rcr HIVRT
+ OS C_2 N 1 111.400 677.808 ; bhap, copy from OS-C-CT rcr HIVRT
+ CT NT SY 1 108.600 418.400 ; bhap, copy from CT-CT-SY rcr HIVRT
+ C CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
+ C_2 CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
+ C_3 CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
+ SY CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
+ SY NT H 1 115.000 292.880 ; bhap, adjusted from CT-NT-H rcr HIVRT
+ C CW NA 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
+ C_2 CW NA 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
+ C_3 CW NA 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
+ NT C CW 1 116.000 585.760 ; bhap, copy from CT-C-CT rcr HIVRT
+ C CW CS 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
+ C_2 CW CS 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
+ C_3 CW CS 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
+ CB CS HA 1 120.000 292.880 ; bhap, copy from CB-CA-HA rcr HIVRT
+ CW C O 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
+ CW C O_2 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
+ CW C O_3 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
+ CW C_2 O_2 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
+ C NT CT 1 111.100 527.184 ; bhap, copy from C-CT-CT rcr HIVRT
+ C_2 NT CT 1 111.100 527.184 ; bhap, copy from C-CT-CT rcr HIVRT
+ C_3 NT CT 1 111.100 527.184 ; bhap, copy from C-CT-CT rcr HIVRT
+ C CT C 1 111.100 527.184 ; lac, copy from C-CT-CT rcr HIVRT
+ C_2 CT C 1 111.100 527.184 ; lac, copy from C-CT-CT rcr HIVRT
+ C_3 CT C 1 111.100 527.184 ; lac, copy from C-CT-CT rcr HIVRT
+ C CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
+ C_2 CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
+ C_3 CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
+ N CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
+ NT C O 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
+ NT C O_2 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
+ NT C O_3 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
+ NT C_2 O_2 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
+ NT C CT 1 116.000 585.760 ; nev, copy from CT-C-CT rcr HIVRT
+ NT C_2 CT 1 116.000 585.760 ; nev, copy from CT-C-CT rcr HIVRT
+ CA NT C 1 112.000 527.184 ; nev, copy from CA-CT-C rcr HIVRT
+ CA NT C_2 1 112.000 527.184 ; nev, copy from CA-CT-C rcr HIVRT
+ CA NT C_3 1 112.000 527.184 ; nev, copy from CA-CT-C rcr HIVRT
+ CA NT SY 1 108.600 418.400 ; nev, copy from CT-CT-SY rcr HIVRT
+ OY SY NT 1 108.900 619.232 ; nev, copy from OY-SY-CT rcr HIVRT
+ NT SY CT 1 102.000 518.816 ; nev, copy from CT-SY-CT rcr HIVRT
+ NT CT S 1 114.700 418.400 ; nev, copy from CT-CT-S rcr HIVRT
+ HC CY NT 1 114.300 292.880 ; nev, copy from HC-CY-CT rcr HIVRT
+ CY CY NT 1 117.200 313.800 ; nev, copy from CY-CY-CT rcr HIVRT
+ CA NT CY 1 109.500 418.400 ; nev, copy from CA-NT-CT rcr HIVRT
+ NC CA Cl 1 120.000 627.600 ; nev, copy from CA-CA-Cl rcr HIVRT
+ CA NT CA 1 109.500 334.720 ; nev, copy from CA-CT-CA rcr HIVRT
+ NC CA NT 1 116.000 585.760 ; nev, copy from NC-CA-CT rcr HIVRT
+ CM CM CY 1 124.000 585.760 ; hept, copy from CM-CM-CT rcr HIVRT
+ CM CY HC 1 109.500 292.880 ; hept, copy from CM-CT-HC rcr HIVRT
+ CM CY CY 1 114.000 527.184 ; hept, copy from CA-CT-CT rcr HIVRT
+ C CM CY 1 119.700 585.760 ; hept, copy from C-CM-CT rcr HIVRT
+ C_2 CM CY 1 119.700 585.760 ; hept, copy from C-CM-CT rcr HIVRT
+ C_3 CM CY 1 119.700 585.760 ; hept, copy from C-CM-CT rcr HIVRT
+ N* CM CT 1 120.000 585.760 ; hept, copy from PHE(OL) rcr HIVRT
+ NA CM CT 1 120.000 585.760 ; hept, copy from PHE(OL) rcr HIVRT
+ S CM CM 1 119.400 711.280 ; hept, copy from SY-CA-CA rcr HIVRT
+ S CM N* 1 119.400 711.280 ; hept, copy from SY-CA-CA rcr HIVRT
+ S CM NA 1 119.400 711.280 ; hept, copy from SY-CA-CA rcr HIVRT
+ N* CM OS 1 120.000 585.760 ; hept, copy from CA-CA-OS rcr HIVRT
+ NA CM OS 1 120.000 585.760 ; hept, copy from CA-CA-OS rcr HIVRT
+ CA S CM 1 104.200 518.816 ; hept, adjusted from CT-S-CT rcr HIVRT
+ CM OS CA 1 111.000 627.600 ; hept, copy from CT-S-CT rcr HIVRT
+ CM CT CA 1 109.500 334.720 ; hept, copy from CA-CT-CA rcr HIVRT
+ S CA CA 1 119.400 711.280 ; thioanisole copy from SY-CA-CA rcr HIVRT
+ P CA CA 1 119.400 711.280 ;
+ CA S CT 1 104.200 518.816 ; thioanisole adjusted from CT-S-CT rcr HIVRT
+
+; Charged Glutamine
+; See. Patriksson et al. Int. J. Mass. Spectrom. 248 pp 124-135 (2006)
+ OH C N 1 115.43 292.88
+
+
+[ dihedraltypes ]
+; i j k l func coefficients
+; OPLS Fourier dihedraltypes translated to Gromacs Ryckaert-Bellemans form
+; according to the formula in the Gromacs manual.
+; LINE(2142) Br C CB CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acyl halide
+; LINE(2143) Br C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; acyl halide
+; LINE(2144) Br CT CT Br 3 -0.52300 0.52300 0.00000 0.00000 0.00000 0.00000 ; dichloride
+; LINE(2145) Br CT CT CT 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl bromide
+; LINE(2146) Br CT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl bromide
+; LINE(2147) C C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+; LINE(2148) C C N CT 3 21.33840 -0.83680 -20.50160 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+; LINE(2149) C C CT HC 3 0.17782 0.53346 0.00000 -0.71128 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+; LINE(2150) C C OH HO 3 29.28800 -6.27600 -23.01200 0.00000 0.00000 0.00000 ; oxalic acid, etc.
+; LINE(2151) C N C N 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; imides
+; LINE(2152) C N CT CA 3 -4.70700 2.92044 1.78656 0.00000 0.00000 0.00000 ; from N-ethylformamide
+; LINE(2153) C N CT CT 3 -4.70700 2.92044 1.78656 0.00000 0.00000 0.00000 ; N-ethylformamide
+; LINE(2154) C N CT HC 3 -0.29079 -0.87237 0.00000 1.16315 0.00000 0.00000 ; N-methylformamide
+; LINE(2155) C N CY CY 3 -4.70700 2.92044 1.78656 0.00000 0.00000 0.00000 ; small ring
+; LINE(2156) C N CY HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
+; LINE(2157) C N OH HO 3 -15.27160 -7.89939 28.03280 -4.86181 0.00000 0.00000 ; hydroxamic acids
+; LINE(2158) C N CT_3 CT 3 15.70255 31.75656 -3.66936 -43.78975 0.00000 0.00000 ; Phi prime peptides AA
+; LINE(2159) C N CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2160) C N CT_2 CT 3 15.70255 31.75656 -3.66936 -43.78975 0.00000 0.00000 ; Phi prime peptides AA
+; LINE(2161) C N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; Phi bis peptides AA
+; LINE(2162) C CT N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; Phi peptides AA C(O)-N-Ca-C(O)
+; LINE(2163) C_3 CT N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; Phi peptides AA C(O)-N-Ca-C(O)
+; LINE(2164) C CT N CT 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; from Pro (fit to AM1) CD-N-CA-C
+; LINE(2165) C CT CT C* 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ;
+; LINE(2166) C CT CT CA 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone & acyl halide
+; LINE(2167) C CT CT CT 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; butanamide
+; LINE(2168) C CT CT HC 3 -0.20920 -0.62760 0.00000 0.83680 0.00000 0.00000 ;
+; LINE(2169) C CT CT_2 HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ;
+; LINE(2170) C_3 CT CT_2 HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ;
+; LINE(2171) C CT CT_2 C 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ;
+; LINE(2172) C CT NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
+; LINE(2173) C CT_2 NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; aa H2N-terminus
+; LINE(2174) C CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 ;
+; LINE(2175) C CT N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; ammonium ion all-atom
+; LINE(2176) C NC OH HO 3 18.82800 -6.27600 -12.55200 0.00000 0.00000 0.00000 ; oxime B3LYP/6-31G*
+; LINE(2177) C NC OS CT 3 18.82800 -6.27600 -12.55200 0.00000 0.00000 0.00000 ; oxime 11/00
+; LINE(2178) C OS CA CA 3 10.46000 0.00000 -10.46000 0.00000 0.00000 0.00000 ; phenyl acetate
+; LINE(2179) C OS CT CT 3 -2.19660 5.20071 0.52719 -3.53130 0.00000 0.00000 ; esters
+; LINE(2180) C OS CT HC 3 0.41421 1.24265 0.00000 -1.65686 0.00000 0.00000 ; esters
+; LINE(2181) C CT_2 N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; Phi peptides AA C(O)-N-Ca-C(O)
+; LINE(2182) C_3 CT_2 N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; C-term phi.
+; LINE(2183) C CT_2 N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-X
+; LINE(2184) C CT_2 N CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro (fit to AM1) CD-N-CA-C, JT-R 2/10/97
+; LINE(2185) C CT_2 NT CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro (fit to AM1) CD-N-CA-C, JT-R 2/10/97
+; LINE(2186) C_3 CT_2 N CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro COO- terminus.
+; LINE(2187) C_3 CT_2 NT CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro COO- terminus.
+; LINE(2188) C CT CT CT_2 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; GLUH
+; LINE(2189) C CT_2 CT S 3 -16.25902 9.08765 7.17138 0.00000 0.00000 0.00000 ; Chi for Cyx (Cystine)
+; LINE(2190) C CT_2 CT C* 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
+; LINE(2191) C CT_2 CT C_3 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
+; LINE(2192) C CT_2 CT CA 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
+; LINE(2193) C CT_2 CT CT 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
+; LINE(2194) C CT_2 CT CV 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
+; LINE(2195) C CT_2 CT CW 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
+; LINE(2196) C CT_2 CT CX 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
+; LINE(2197) C CT_2 CT HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ; peptide, aldehyde & ketone
+; LINE(2198) C CT_2 CT OH 3 -15.47661 11.82816 3.64845 0.00000 0.00000 0.00000 ; Chi for Ser & Thr
+; LINE(2199) C_3 CT_2 CT OH 3 -15.47661 11.82816 3.64845 0.00000 0.00000 0.00000 ; C-terminal Chi for Ser & Thr
+; LINE(2200) C CT_2 CT SH 3 -16.25902 9.08765 7.17138 0.00000 0.00000 0.00000 ; Chi for Cys (Cysteine)
+; LINE(2201) C CT_2 N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; peptides H-N-CA-C
+; LINE(2202) C_3 CT_2 N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; Zwitterion AAs
+; LINE(2203) C CT_2 N3 CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ;
+; LINE(2204) C CT_2 NT CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ;
+; LINE(2205) C* CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+; LINE(2206) C* CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+; LINE(2207) C* CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
+; LINE(2208) C* CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+; LINE(2209) C* CW NA H 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; TRP chi-4
+; LINE(2210) C* CW NA CN 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; TRP chi-4
+; LINE(2211) C3 CT OH HO 3 0.41840 1.25520 0.00000 -1.67360 0.00000 0.00000 ; Alcohols with scl14 = 2,2
+; LINE(2212) C= CM CA CA 3 16.02681 -4.39111 -14.02895 2.39325 0.00000 0.00000 ; styrene
+; LINE(2213) C= CM CT CT 3 0.52719 -6.39734 -1.69452 7.56467 0.00000 0.00000 ; alkenes
+; LINE(2214) C= CM OS CT 3 5.23000 7.32200 -12.55200 0.00000 0.00000 0.00000 ; vinyl ether
+; LINE(2215) C= CT OH HO 3 -1.88280 1.88280 0.00000 0.00000 0.00000 0.00000 ; allyl alcohols
+; LINE(2216) CA C OH HO 3 29.28800 -8.36800 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & esters
+; LINE(2217) CA C OS CT 3 29.28800 -8.36800 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & esters
+; LINE(2218) CA N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides O-C(O)-N-C
+; LINE(2219) CA N C CT 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; amides - V1 changed to 2.3
+; LINE(2220) CA N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; tertiary amide
+; LINE(2221) CA S CT HC 3 1.35352 4.06057 0.00000 -5.41410 0.00000 0.00000 ; sulfide all-atom
+; LINE(2222) CA CA C N 3 4.60240 0.00000 -4.60240 0.00000 0.00000 0.00000 ; aryl amides, benzamides
+; LINE(2223) CA CA C O 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
+; LINE(2224) CA CA C CT 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl ketone
+; LINE(2225) CA CA C HC 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl aldehyde
+; LINE(2226) CA CA C OH 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, ester
+; LINE(2227) CA CA C OS 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
+; LINE(2228) CA CA C O_2 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
+; LINE(2229) CA CA C O_3 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
+; LINE(2230) CA CA S CT 3 2.51040 0.00000 -2.51040 0.00000 0.00000 0.00000 ; thioanisole fit to MP4
+; LINE(2231) CA CA CA N2 3 0.00000 0.00000 16.73600 0.00000 -16.73600 0.00000 ; benzamidine
+; LINE(2232) CA CA CM CM 3 16.02681 -4.39111 -14.02895 2.39325 0.00000 0.00000 ; styrene
+; LINE(2233) CA CA CM CT 3 -1.79284 -0.42886 2.22170 0.00000 0.00000 0.00000 ; 1-methylstyrene
+; LINE(2234) CA CA CT F 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl benzene
+; LINE(2235) CA CA CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
+; LINE(2236) CA CA CT Cl 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl benzene
+; LINE(2237) CA CA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
+; LINE(2238) CA CA N2 H 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline
+; LINE(2239) CA CA N2 H3 3 5.85760 0.00000 -5.85760 0.00000 0.00000 0.00000 ; from aniline
+; LINE(2240) CA CA NO ON 3 4.81160 0.00000 -4.81160 0.00000 0.00000 0.00000 ; CA-CA-NO-ON nitrobenzene
+; LINE(2241) CA CA NT H 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline
+; LINE(2242) CA CA NT CT 3 5.18398 35.93219 -14.35530 -26.76086 0.00000 0.00000 ; substituted-aniline
+; LINE(2243) CA CA OH HO 3 7.03749 0.00000 -7.03749 0.00000 0.00000 0.00000 ; phenol all-atom
+; LINE(2244) CA CA OS P 3 12.51016 0.00000 -12.51016 0.00000 0.00000 0.00000 ; PhOPO3 (2-) mll
+; LINE(2245) CT CT OS P 3 12.51016 0.00000 -12.51016 0.00000 0.00000 0.00000 ; Guess for phosphate in lipids
+; LINE(2246) N3 CT CT OS 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; Guess for lipids
+; LINE(2247) CA CA OS CT 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; anisole
+; LINE(2248) CA CA OS C_2 3 10.46000 0.00000 -10.46000 0.00000 0.00000 0.00000 ; phenyl acetate
+; LINE(2249) CA CA SH HS 3 4.60240 0.00000 -4.60240 0.00000 0.00000 0.00000 ; aromatic thiol
+; LINE(2250) CA CA SY N 3 0.00628 -4.19864 3.21331 0.97905 0.00000 0.00000 ; sulfonamide
+; LINE(2251) CA CA SY2 CT 3 -3.76560 0.00000 3.76560 0.00000 0.00000 0.00000 ; sulfone 10/00 B3LYP PhSO2Me
+; LINE(2252) CA CA C_2 CT 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl ketone
+; LINE(2253) CA CA C_2 HC 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl aldehyde
+; LINE(2254) CA CT C O 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
+; LINE(2255) CA CT C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
+; LINE(2256) CT CT N CT 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; from Pro CG-CD-N-CA
+; LINE(2257) CA CT N CT 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; from Pro CG-CD-N-CA
+; LINE(2258) CA CT P O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
+; LINE(2259) CA CT P OS 3 4.70700 -4.70700 0.00000 0.00000 0.00000 0.00000 ; phosphonates
+; LINE(2260) CA CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; sulfide all-atom
+; LINE(2261) CA CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
+; LINE(2262) CA CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; ethyl benzene
+; LINE(2263) CA CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; ethyl benzene
+; LINE(2264) CA CT CT N3 3 2.09200 -2.09200 0.00000 0.00000 0.00000 0.00000 ; phenethylammonium - JACS 119,12292(97)
+; LINE(2265) CA CT CT NC 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
+; LINE(2266) CA CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; amine all-atom
+; LINE(2267) CA CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; AA H2N-terminus.
+; LINE(2268) CA CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; from alcohol
+; LINE(2269) CA CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; alcohols, ethers AA
+; LINE(2270) CA CT CT C_2 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
+; LINE(2271) CA CT N2 CA 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ; ethylguanidinium ion
+; LINE(2272) CA CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; amine all-atom
+; LINE(2273) CA CT OH HO 3 -1.88280 1.88280 0.00000 0.00000 0.00000 0.00000 ; benzyl alcohols
+; LINE(2274) CA CT OS CO 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ;
+; LINE(2275) CA CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
+; LINE(2276) CA CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+; LINE(2277) CA CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+; LINE(2278) CA N2 CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
+; LINE(2279) CA N2 CA NC 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ;
+; LINE(2280) CA N2 CT CT 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ; ethylguanidinium ion
+; LINE(2281) CA NY CT CT 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ; ARGN.
+; LINE(2282) CA N2 CT HC 3 0.37028 1.11086 0.00000 -1.48114 0.00000 0.00000 ; methylguanidinium ion
+; LINE(2283) CA NY CT HC 3 0.37028 1.11086 0.00000 -1.48114 0.00000 0.00000 ; ARGN
+; LINE(2284) CA NC CT CT 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ;
+; LINE(2285) CA NT CT HC 3 1.17152 3.51456 0.00000 -4.68608 0.00000 0.00000 ; amine all-atom
+; LINE(2286) CA OS C O 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; phenyl acetate
+; LINE(2287) CA OS C CT 3 24.05800 -3.13800 -20.92000 0.00000 0.00000 0.00000 ; phenyl acetate
+; LINE(2288) CA OS P O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
+; LINE(2289) CA OS CT CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
+; LINE(2290) CA OS CT CA 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
+; LINE(2291) CA OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
+; LINE(2292) CA SY N H 3 -15.61050 0.70291 20.50579 -5.59819 0.00000 0.00000 ; sulfonamide
+; LINE(2293) CA SY N CT 3 -2.89742 11.18174 12.40975 -20.69406 0.00000 0.00000 ; sulfonamide
+; LINE(2294) CA SY2 CT HC 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
+; LINE(2295) CB C* CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
+; LINE(2296) CB C* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-methylindole
+; LINE(2297) CB C* CT CT_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2298) CB CA CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
+; LINE(2299) CB CA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
+; LINE(2300) CB CA N2 H 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
+; LINE(2301) CB CS CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
+; LINE(2302) CB CS CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-methylindole
+; LINE(2303) CK CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+; LINE(2304) CK N* CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+; LINE(2305) CK N* CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+; LINE(2306) CK NA CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+; LINE(2307) CK NA CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+; LINE(2308) CM C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides
+; LINE(2309) CM N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides
+; LINE(2310) CM C= C O 3 30.33400 -5.23000 -25.10400 0.00000 0.00000 0.00000 ; acrolein
+; LINE(2311) CM C= C CT 3 -10.87840 -1.67360 12.55200 0.00000 0.00000 0.00000 ; methyl vinyl ketone
+; LINE(2312) CM C= C OH 3 -5.85760 -6.69440 12.55200 0.00000 0.00000 0.00000 ; acrylic acid
+; LINE(2313) CM C= C= CM 3 21.73797 2.40789 -16.96612 -7.17975 0.00000 0.00000 ; diene C=C-C=C
+; LINE(2314) CM C= C= CT 3 -0.77822 -2.33467 0.00000 3.11290 0.00000 0.00000 ; diene - generic
+; LINE(2315) CM C= C= HC 3 -0.77822 -2.33467 0.00000 3.11290 0.00000 0.00000 ; alkenes all-atom
+; LINE(2316) CM C= C_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acrolein
+; LINE(2317) CM C= C_2 O_2 3 30.33400 -5.23000 -25.10400 0.00000 0.00000 0.00000 ; acrolein
+; LINE(2318) CM CM C N 3 4.18400 -4.18400 0.00000 0.00000 0.00000 0.00000 ; vinyl amides
+; LINE(2319) CM CM C O 3 30.33400 -5.23000 -25.10400 0.00000 0.00000 0.00000 ; acrolein-like
+; LINE(2320) CM CM C OH 3 -5.85760 -6.69440 12.55200 0.00000 0.00000 0.00000 ; acrylic acid-like
+; LINE(2321) CM CM CT CT 3 0.52719 -6.39734 -1.69452 7.56467 0.00000 0.00000 ; alkenes
+; LINE(2322) CM CM CT HC 3 -0.77822 -2.33467 0.00000 3.11290 0.00000 0.00000 ; alkenes all-atom
+; LINE(2323) CM CM OS CT 3 5.23000 7.32200 -12.55200 0.00000 0.00000 0.00000 ; vinyl ether
+; LINE(2324) CM CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
+; LINE(2325) CM CT CT HC 3 0.76567 2.29701 0.00000 -3.06269 0.00000 0.00000 ; alkene
+; LINE(2326) CM CT OH HO 3 -1.88280 1.88280 0.00000 0.00000 0.00000 0.00000 ; allyl alcohols
+; LINE(2327) CM OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
+; LINE(2328) CN NA CW HA 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; chi-4 in TRP
+; LINE(2329) CO CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; hydrocarbon *new* 11/99
+; LINE(2330) CO CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; acetal
+; LINE(2331) CO CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; amine all-atom
+; LINE(2332) CO CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 ;
+; LINE(2333) CO OS CT CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ;
+; LINE(2334) CO OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
+; LINE(2335) C_3 CT CT CT 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; carboxylate ion
+; LINE(2336) C_3 CT CT HC 3 -0.47070 -1.41210 0.00000 1.88280 0.00000 0.00000 ; carboxylate ion
+; LINE(2337) C_3 CT_2 CT CT 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; carboxylate ion
+; LINE(2338) C_3 CT_2 CT HC 3 -0.47070 -1.41210 0.00000 1.88280 0.00000 0.00000 ; carboxylate ion
+; LINE(2339) C_2 CT CT CT 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
+; LINE(2340) C_2 CT CT HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ; aldehyde & ketone
+; LINE(2341) C_2 OS CT CT 3 -2.19660 5.20071 0.52719 -3.53130 0.00000 0.00000 ; esters
+; LINE(2342) C_2 OS CT HC 3 0.41421 1.24265 0.00000 -1.65686 0.00000 0.00000 ; esters
+; LINE(2343) CT_3 N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ;
+; LINE(2344) CT_3 N C CT 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ;
+; LINE(2345) CT_3 N C CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ;
+; LINE(2346) CT_3 N CT_2 CT 3 6.87222 -9.94328 3.07105 0.00000 0.00000 0.00000 ; Pro CD-N-CA-CB
+; LINE(2347) CT_3 NT CT_2 CT 3 6.87222 -9.94328 3.07105 0.00000 0.00000 0.00000 ; Pro CD-N-CA-CB
+; LINE(2348) CT_3 N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2349) CT_3 NT CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2350) CT_3 CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
+; LINE(2351) CT_3 CT CT CT_2 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
+; LINE(2352) CT_3 N3 CT_2 CT 3 6.87222 -9.94328 3.07105 0.00000 0.00000 0.00000 ; Pro CD-N-CA-CB
+; LINE(2353) CT_3 N3 CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2354) CQ CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+; LINE(2355) CR CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+; LINE(2356) CR N* CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+; LINE(2357) CR N* CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+; LINE(2358) CR NA CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+; LINE(2359) CR NA CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+; LINE(2360) CR NA CW HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+; LINE(2361) CR NA CX CT 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
+; LINE(2362) CR NA CX CX 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
+; LINE(2363) CR NA CX HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+; LINE(2364) CS CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
+; LINE(2365) CS CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+; LINE(2366) CT C C N 3 -0.20920 1.04600 -0.83680 0.00000 0.00000 0.00000 ; dicarbonyls
+; LINE(2367) CT C C O 3 2.09200 0.00000 -2.09200 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+; LINE(2368) CT C C CT 3 -4.81160 -1.46440 6.27600 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+; LINE(2369) CT C C HC 3 -1.50624 -1.67360 3.17984 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+; LINE(2370) CT C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides C-C(O)-N-H
+; LINE(2371) CT C N CT 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; amides - V1 changed to 2.3
+; LINE(2372) CT C N OH 3 39.31496 -2.94344 -27.62695 -8.74456 0.00000 0.00000 ; hydroxamic acids
+; LINE(2373) CT C CT CT 3 0.81797 -7.90567 0.60250 6.48520 0.00000 0.00000 ; ketone
+; LINE(2374) CT C CT HC 3 0.57530 1.72590 0.00000 -2.30120 0.00000 0.00000 ; ketone
+; LINE(2375) CT C NC CT 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; imine
+; LINE(2376) CT C OH HO 3 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000 ; carboxylic acid - aliphatic
+; LINE(2377) CT_2 C OH HO 3 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000 ; COOH terminus
+; LINE(2378) CT C OS CT 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
+; LINE(2379) CT N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides O-C(O)-N-C
+; LINE(2380) CT N C HC 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; amides - V1 changed to 2.3
+; LINE(2381) CT N C OH 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; carbamates
+; LINE(2382) CT N C OS 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; carbamates
+; LINE(2383) CT N CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
+; LINE(2384) CT N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; tert. amide
+; LINE(2385) CT N SY CT 3 -2.89742 11.18174 12.40975 -20.69406 0.00000 0.00000 ; sulfonamide
+; LINE(2386) CT S S CT 3 -27.45332 10.70058 31.02018 -14.26744 0.00000 0.00000 ; disulfide all-atom
+; LINE(2387) CT S CT HC 3 1.35352 4.06057 0.00000 -5.41410 0.00000 0.00000 ; sulfide all-atom
+; LINE(2388) CT C+ CT CT 3 -4.18400 0.00000 4.18400 0.00000 0.00000 0.00000 ; carbocation
+; LINE(2389) CT C+ CT HC 3 -4.18400 0.00000 4.18400 0.00000 0.00000 0.00000 ; carbocation
+; LINE(2390) CT C= C= HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
+; LINE(2391) CT C= CM CT 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
+; LINE(2392) CT C= CM HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
+; LINE(2393) CT CM C= HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
+; LINE(2394) CT CM CT CT 3 6.32202 -2.48530 0.70710 -4.54382 0.00000 0.00000 ; alkenes
+; LINE(2395) CT CM CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
+; LINE(2396) CT CM OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
+; LINE(2397) CT CO OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
+; LINE(2398) CT CT C F 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acyl halide
+; LINE(2399) CT CT C N 3 4.83252 -7.65254 1.68196 1.13805 0.00000 0.00000 ; propanamide
+; LINE(2400) CT CT C O 3 4.87855 0.00000 -4.87855 0.00000 0.00000 0.00000 ; propanamide
+; LINE(2401) CT_2 CT C O 3 4.87855 0.00000 -4.87855 0.00000 0.00000 0.00000 ; Sidechain.
+; LINE(2402) CT CT C Cl 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acyl halide
+; LINE(2403) CT CT C HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde
+; LINE(2404) CT CT C OH 3 5.31786 0.73220 -2.28446 -3.76560 0.00000 0.00000 ; RCOOH acid
+; LINE(2405) CT_2 CT C OH 3 5.31786 0.73220 -2.28446 -3.76560 0.00000 0.00000 ; RCOOH acid
+; LINE(2406) CT CT_2 C OH 3 5.31786 0.73220 -2.28446 -3.76560 0.00000 0.00000 ; COOH terminus
+; LINE(2407) CT CT C OS 3 -1.15688 -3.47063 0.00000 4.62750 0.00000 0.00000 ; esters
+; LINE(2408) CT CT C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
+; LINE(2409) CT_2 CT C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
+; LINE(2410) CT CT_2 C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; COOH terminus
+; LINE(2411) CT_2 CT C_3 O2 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; COOH terminus
+; LINE(2412) CT CT N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N-ethylformamide, peptides
+; LINE(2413) CT CT N CY 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; small ring amides
+; LINE(2414) CT CT N SY 3 -3.43088 -3.00830 10.59807 -4.15890 0.00000 0.00000 ; sulfonamide
+; LINE(2415) CT CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; disulfide all-atom
+; LINE(2416) CT CT S CT 3 0.94140 2.31375 2.40999 -5.66514 0.00000 0.00000 ; sulfide all-atom
+; LINE(2417) CT CT C* CW 3 -1.49369 1.49369 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
+; LINE(2418) CT_2 CT C* CW 3 -1.49369 1.49369 0.00000 0.00000 0.00000 0.00000 ; TRP Chi-2
+; LINE(2419) CT CT C+ HC 3 -4.18400 0.00000 4.18400 0.00000 0.00000 0.00000 ; carbocation
+; LINE(2420) CT CT CO HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; acetal
+; LINE(2421) CT CT CS CW 3 -1.49369 1.49369 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
+; LINE(2422) CT CT CT F 3 1.46440 1.88280 0.00000 -3.34720 0.00000 0.00000 ; alkyl fluoride
+; LINE(2423) CT CT CT N 3 5.48732 0.02719 0.00000 -5.51451 0.00000 0.00000 ; N-propylformamide
+; LINE(2424) CT CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; sulfide all-atom
+; LINE(2425) CT CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; hydrocarbon all-atom
+; LINE(2426) CT CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; butanamide
+; LINE(2427) CT CT CT Cl 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl chloride
+; LINE(2428) CT CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
+; LINE(2429) CT CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
+; LINE(2430) CT CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; ammonium ion all-atom
+; LINE(2431) CT CT CT NA 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
+; LINE(2432) CT CT CT NC 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
+; LINE(2433) CT CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; amine all-atom
+; LINE(2434) CT CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus.
+; LINE(2435) CT CT CT NY 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
+; LINE(2436) CT CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; alcohols, ethers AA
+; LINE(2437) CT CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; alcohols, ethers AA
+; LINE(2438) CT CT CT SH 3 2.78446 0.27823 0.82844 -3.89112 0.00000 0.00000 ; thiol all-atom
+; LINE(2439) CT CT CT SY 3 2.78446 0.27823 0.82844 -3.89112 0.00000 0.00000 ; thiol all-atom (mod 11/99)
+; LINE(2440) CT CT CT CT_2 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; peptide sidechain
+; LINE(2441) CT CT CT SY2 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2442) CT CT CV CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2443) CT CT CV NB 3 4.90992 -1.78029 1.09621 -4.22584 0.00000 0.00000 ; 5-ethylimidazole
+; LINE(2444) CT CT CW NA 3 1.04600 -3.55640 2.51040 0.00000 0.00000 0.00000 ; 2-ethyl pyrrole
+; LINE(2445) CT CT CZ CZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
+; LINE(2446) CT CT N2 H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; guanidinium
+; LINE(2447) CT CT N2 H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom,
+; LINE(2448) CT CT N3 H 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; ammonium ion all-atom
+; LINE(2449) CT CT N3 CT 3 3.04176 -1.35144 0.51881 -2.20915 0.00000 0.00000 ; 2ary ammonium
+; LINE(2450) CT CT N3 H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
+; LINE(2451) CT CT NC NZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; azides
+; LINE(2452) CT CT NO ON 3 1.67360 0.00000 -1.67360 0.00000 0.00000 0.00000 ; CT-CT-NO-ON nitroethane
+; LINE(2453) CT CT NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
+; LINE(2454) CT CT_3 NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
+; LINE(2455) CT CT_2 NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; H2N-terminus
+; LINE(2456) CT CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; amine all-atom
+; LINE(2457) CT CT NY H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
+; LINE(2458) CT CT NY H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
+; LINE(2459) CT CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 ; alcohols AA
+; LINE(2460) CT CT_4 OH HO 3 0.26778 -9.36798 9.10020 0.00000 0.00000 0.00000 ; trifluoroethanol
+; LINE(2461) CT CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
+; LINE(2462) CT CT P+ CT 3 1.04600 1.04600 2.09200 -4.18400 0.00000 0.00000 ; phosphonium ion
+; LINE(2463) CT CT SH HS 3 -1.34516 5.85551 1.17989 -5.69024 0.00000 0.00000 ; thiol all-atom (mod 11/99)
+; LINE(2464) CT CT SY N 3 0.00628 -4.19864 3.21331 0.97905 0.00000 0.00000 ; sulfonamide
+; LINE(2465) CT CT C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
+; LINE(2466) CT CT_2 C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
+; LINE(2467) CT CT C_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde
+; LINE(2468) CT CT C_2 OS 3 -1.15688 -3.47063 0.00000 4.62750 0.00000 0.00000 ; esters
+; LINE(2469) CT CT C_2 O_2 3 3.10662 -3.77606 -5.13795 5.80739 0.00000 0.00000 ; aldehyde & ketone
+; LINE(2470) CT CT CT_3 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ;
+; LINE(2471) CT CT CT_3 NT 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ;
+; LINE(2472) CT CT CT_3 HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
+; LINE(2473) CT CT CT_3 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+; LINE(2474) CT CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+; LINE(2475) CT CT CT_2 HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
+; LINE(2476) CT CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+; LINE(2477) CT CT SY2 CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfone
+; LINE(2478) CT CT SY2 OY 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfone
+; LINE(2479) CT CX NA H 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
+; LINE(2480) CT CY CY CY 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; cycropropane
+; LINE(2481) CT CY CY HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; small ring *new* 11/99
+; LINE(2482) CT N2 CA N 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
+; LINE(2483) CT N2 CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
+; LINE(2484) CT NY CA NZ 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; ARGN.
+; LINE(2485) CT NY CA NY 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; ARGN.
+; LINE(2486) CT N3 CT HC 3 0.63179 1.89535 0.00000 -2.52714 0.00000 0.00000 ; 2ary ammonium
+; LINE(2487) CT NC NZ NZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; azides
+; LINE(2488) CT NT CT HC 3 1.17152 3.51456 0.00000 -4.68608 0.00000 0.00000 ; amine all-atom
+; LINE(2489) CT NT NT H 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
+; LINE(2490) CT NT NT CT 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic hydrazines
+; LINE(2491) CT NT OH HO 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
+; LINE(2492) CT NT OS CT 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic hydroxylamines
+; LINE(2493) CT OS C N 3 16.73600 4.18400 -20.92000 0.00000 0.00000 0.00000 ; carbamates
+; LINE(2494) CT OS C O 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & esters
+; LINE(2495) CT OS C HC 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
+; LINE(2496) CT OS P CT 3 -3.34720 2.09200 13.80720 -12.55200 0.00000 0.00000 ; phosphonates
+; LINE(2497) CT OS P O2 3 1.17570 3.52711 0.00000 -4.70281 0.00000 0.00000 ; Me2PO4 (-)
+; LINE(2498) CT OS P OS 3 1.04600 3.13800 10.04160 -4.18400 0.00000 0.00000 ; Me2PO4 (-), from Amber.
+; LINE(2499) CT OS CM HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
+; LINE(2500) CT OS CO HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
+; LINE(2501) CT OS CO OH 3 -6.45801 0.80961 5.68187 -0.03347 0.00000 0.00000 ; hexopyranoses
+; LINE(2502) CT OS CO OS 3 -6.45801 0.80961 5.68187 -0.03347 0.00000 0.00000 ; hexopyranoses
+; LINE(2503) CT OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
+; LINE(2504) CT OS CT OH 3 -5.35761 13.61683 8.44331 -16.70253 0.00000 0.00000 ; acetals AA
+; LINE(2505) CT OS CT OS 3 -5.35761 13.61683 8.44331 -16.70253 0.00000 0.00000 ; acetals AA
+; LINE(2506) CT OS NT H 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
+; LINE(2507) CT OS C_2 HC 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
+; LINE(2508) CT OS C_2 O_2 3 21.43881 0.00000 -21.43881 0.00000 0.00000 0.00000 ; esters
+; LINE(2509) CT P+ CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; phosphonium ion
+; LINE(2510) CT SY N H 3 -15.61050 0.70291 20.50579 -5.59819 0.00000 0.00000 ; sulfonamide
+; LINE(2511) CT C_2 C= HC 3 0.57530 1.72590 0.00000 -2.30120 0.00000 0.00000 ; ketone
+; LINE(2512) CT C_2 CT CT 3 0.81797 -7.90567 0.60250 6.48520 0.00000 0.00000 ; ketone
+; LINE(2513) CT C_2 CT HC 3 0.57530 1.72590 0.00000 -2.30120 0.00000 0.00000 ; ketone
+; LINE(2514) CT C_2 OS CT 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
+; LINE(2515) CT CT_3 N CT_2 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; Pro CG-CD-N-CA
+; LINE(2516) CT CT_3 NT CT_2 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; Pro CG-CD-N-CA
+; LINE(2517) CT CT_3 N3 H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom,
+; LINE(2518) CT CT_3 N3 CT_2 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; Pro CG-CD-N-CA
+; LINE(2519) CT CT_2 C N 3 5.00825 -1.69870 -0.37238 -2.93716 0.00000 0.00000 ; Psi prime peptides AA
+; LINE(2520) CT CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides X-CT_2-C(O)-O
+; LINE(2521) CT CT_2 N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-R
+; LINE(2522) CT CT_2 N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; peptides H-N-CA-R
+; LINE(2523) CT SY2 CT HC 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
+; LINE(2524) CT_2 C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; peptide C-C(O)-N-H
+; LINE(2525) CT_2 C N CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide - V1 changed to 2.3
+; LINE(2526) CT C N CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide for ACE
+; LINE(2527) CT N C CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide for NAC
+; LINE(2528) CT_2 N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; peptide O-C(O)-N-C
+; LINE(2529) CT_2 N C HC 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide - V1 changed to 2.3
+; LINE(2530) CT_2 N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptide tert. amide
+; LINE(2531) CT_2 N CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2532) CT_2 NT CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2533) CT_2 N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptide tert. amide
+; LINE(2534) CT CT C O2 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; ASP
+; LINE(2535) CT_2 CT C O2 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; ASP
+; LINE(2536) CT_2 CT C N 3 -9.49768 -6.36386 8.89936 6.96218 0.00000 0.00000 ; ASN
+; LINE(2537) CT_2 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; MET
+; LINE(2538) CT_2 CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
+; LINE(2539) CT_2 CT CV CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2540) CT_2 CT CV NB 3 4.73838 -1.52507 1.30541 -4.51872 0.00000 0.00000 ; HID, HIE, HIP
+; LINE(2541) CT_2 CT CW CV 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2542) CT_2 CT CW NA 3 4.73838 -1.52507 1.30541 -4.51872 0.00000 0.00000 ; HID, HIE, HIP
+; LINE(2543) CT_2 CT CX CX 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2544) CT_2 CT CX NA 3 4.73838 -1.52507 1.30541 -4.51872 0.00000 0.00000 ; HID, HIE, HIP
+; LINE(2545) CT_2 CT OH HO 3 -4.16308 6.71114 3.63590 -6.18395 0.00000 0.00000 ; Ser & Thr 02/00
+; LINE(2546) CT_2 CT SH HS 3 -1.50624 5.37225 1.17989 -5.04590 0.00000 0.00000 ; thiol all-atom
+; LINE(2547) CT_2 N3 CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2548) CU CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+; LINE(2549) CU CT SY N 3 0.00628 -4.19864 3.21331 0.97905 0.00000 0.00000 ; sulfonamide
+; LINE(2550) CV CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+; LINE(2551) CV CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+; LINE(2552) CV CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
+; LINE(2553) CV CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+; LINE(2554) CV CW CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HID, HIE, HIP, Also Use: H-C-C-C(bz)
+; LINE(2555) CW C* CT HC 3 -1.00416 -3.01248 0.00000 4.01664 0.00000 0.00000 ; 3-methylindole
+; LINE(2556) CW CS CT HC 3 -1.00416 -3.01248 0.00000 4.01664 0.00000 0.00000 ; 3-methylindole
+; LINE(2557) CW CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+; LINE(2558) CW CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+; LINE(2559) CW CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
+; LINE(2560) CW CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+; LINE(2561) CW CV CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HID, HIE, HIP, Also Use: H-C-C-C(bz)
+; LINE(2562) CW NA CR HA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID, &chi-4,4 prime,5 in HIP
+; LINE(2563) CW NA CR NB 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID, chi-5 in HIE
+; LINE(2564) CX CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
+; LINE(2565) CX CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides
+; LINE(2566) CX CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
+; LINE(2567) CX CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+; LINE(2568) CX CX CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HID, HIE, HIP, Also Use: H-C-C-C(bz)
+; LINE(2569) CX CX NA H 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
+; LINE(2570) CX N2 CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
+; LINE(2571) CX NA CR HA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-5 in HIE
+; LINE(2572) CX NA CR NA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-5 in HIE
+; LINE(2573) CY N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; small ring amides
+; LINE(2574) CY CY N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
+; LINE(2575) CY CY CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; small ring *new* 11/99
+; LINE(2576) CY CY CY HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
+; LINE(2577) CZ CT CT HC 3 0.76567 2.29701 0.00000 -3.06269 0.00000 0.00000 ; alkyne, nitrile
+; LINE(2578) CZ CZ CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
+; LINE(2579) Cl C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; acyl halide
+; LINE(2580) Cl CM CM Cl 3 55.22880 3.34720 -58.57600 0.00000 0.00000 0.00000 ; chloroalkene
+; LINE(2581) Cl CT CT Cl 3 -0.52300 0.52300 0.00000 0.00000 0.00000 0.00000 ; dichloride
+; LINE(2582) Cl CT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl chloride
+; LINE(2583) Cl CT CT NT 3 4.18400 -4.18400 0.00000 0.00000 0.00000 0.00000 ; 2-chloroethylamin
+; LINE(2584) F C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; acyl halide
+; LINE(2585) F CT CT F 3 -5.23000 5.23000 0.00000 0.00000 0.00000 0.00000 ; 1,2-difluoride
+; LINE(2586) F CT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl fluoride
+; LINE(2587) F CT CT OH 3 1.12968 3.38904 0.00000 -4.51872 0.00000 0.00000 ; trifluoroethanol
+; LINE(2588) F CT CT_4 HC 3 0.65689 1.97066 0.00000 -2.62755 0.00000 0.00000 ; trifluoroethanol
+; LINE(2589) F CT CT_4 OH 3 1.12968 3.38904 0.00000 -4.51872 0.00000 0.00000 ; trifluoroethanol
+; LINE(2590) H N C N 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; imides
+; LINE(2591) H N C O 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides wlj 6/20/97
+; LINE(2592) H N C HC 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides
+; LINE(2593) H N C OH 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; carbamates
+; LINE(2594) H N C OS 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; carbamates
+; LINE(2595) H N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N-methylformamide
+; LINE(2596) H N CY HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
+; LINE(2597) H N OH HO 3 -15.86991 -5.69442 21.56434 0.00000 0.00000 0.00000 ; hydroxamic acids
+; LINE(2598) H N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-HC
+; LINE(2599) H N CT_2 C 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-CT
+; LINE(2600) H N2 CA N2 3 16.31760 0.00000 -16.31760 0.00000 0.00000 0.00000 ; guanidinium ion
+; LINE(2601) H N2 CA NC 3 2.92880 -2.92880 0.00000 0.00000 0.00000 0.00000 ; Adenine RZ
+; LINE(2602) H N2 CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; methylguanidinium ion
+; LINE(2603) H N3 CT HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; ammonium ion all-atom
+; LINE(2604) H NA CR HA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID
+; LINE(2605) H NA CR NA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-5 in HIE
+; LINE(2606) H NA CR NB 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID
+; LINE(2607) H NA CW HA 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; chi-4 in TRP
+; LINE(2608) H NA CX HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; chi-4 prime in HIE
+; LINE(2609) H NT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; amine all-atom
+; LINE(2610) H NT CT_3 HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; amine all-atom
+; LINE(2611) H NT CT_2 HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; H2N-terminus
+; LINE(2612) H NT NT H 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
+; LINE(2613) H NT OH HO 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
+; LINE(2614) H NY CA NY 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
+; LINE(2615) H3 NY CA NY 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
+; LINE(2616) H NY CA NZ 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
+; LINE(2617) H3 NY CA NZ 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
+; LINE(2618) H3 N2 CA N2 3 16.31760 0.00000 -16.31760 0.00000 0.00000 0.00000 ; guanidinium ion
+; LINE(2619) H3 N2 CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; methylguanidinium ion
+; LINE(2620) H3 N3 CT_3 HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; peptides H-N-CA-HC
+; LINE(2621) H3 N3 CT_2 HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; peptides H-N-CA-HC
+; LINE(2622) H3 N3 CT HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; ammonium ion all-atom
+; LINE(2623) H3 NY CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; methylguanidinium ion
+; LINE(2624) H3 NZ CA NY 3 16.31760 0.00000 -16.31760 0.00000 0.00000 0.00000 ; ARGN
+; LINE(2625) HC C C N 3 -0.62760 1.88280 -1.25520 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+; LINE(2626) HC C C O 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+; LINE(2627) HC C C HC 3 1.67360 -1.67360 0.00000 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+; LINE(2628) HC C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; aldehyde
+; LINE(2629) HC C NC HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; imine
+; LINE(2630) HC C OH HO 3 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000 ; carboxylic acid - aliphatic
+; LINE(2631) HC C= C= HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
+; LINE(2632) HC C= CM HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
+; LINE(2633) HC C= C_2 O_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acrolein
+; LINE(2634) HC CM C N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2635) HC CM C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+; LINE(2636) HC CM CT HC 3 0.66525 1.99576 0.00000 -2.66102 0.00000 0.00000 ; alkene
+; LINE(2637) HC CT C N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acetamide
+; LINE(2638) HC CT C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; all carbonyls
+; LINE(2639) HC CT C O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; caboxylates
+; LINE(2640) HC CT C OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
+; LINE(2641) HC CT C OS 3 0.27615 0.82844 0.00000 -1.10458 0.00000 0.00000 ; esters
+; LINE(2642) HC CT C O_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde, ketone, ester
+; LINE(2643) HC CT C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
+; LINE(2644) HC CT N SY 3 -2.93508 -1.91418 6.09609 -1.24684 0.00000 0.00000 ; sulfonamide
+; LINE(2645) HC CT P O2 3 0.52300 1.56900 0.00000 -2.09200 0.00000 0.00000 ; phosphonates
+; LINE(2646) HC CT P OS 3 0.52300 1.56900 0.00000 -2.09200 0.00000 0.00000 ; phosphonates
+; LINE(2647) HC CT S S 3 1.16734 3.50201 0.00000 -4.66935 0.00000 0.00000 ; disulfide all-atom
+; LINE(2648) HC CT CA N2 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; MDDR amine all-atom
+; LINE(2649) HC CT CA NT 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; amine all-atom
+; LINE(2650) HC CT CO OS 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
+; LINE(2651) HC CT CT N 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; N-ethylformamide
+; LINE(2652) HC CT CT S 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; sulfide all-atom
+; LINE(2653) HC CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon *new* 11/99
+; LINE(2654) HC CT CT N2 3 -1.21755 -3.65264 0.00000 4.87018 0.00000 0.00000 ; ethylguanidinium ion
+; LINE(2655) HC CT CT N3 3 0.80333 2.40999 0.00000 -3.21331 0.00000 0.00000 ; ammonium ion all-atom
+; LINE(2656) HC CT CT NO 3 -0.47070 -1.41210 0.00000 1.88280 0.00000 0.00000 ; nitroethane
+; LINE(2657) HC CT CT NT 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; amine all-atom
+; LINE(2658) HC CT CT_2 NT 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; H2N-terminus
+; LINE(2659) HC CT CT NY 3 -1.21755 -3.65264 0.00000 4.87018 0.00000 0.00000 ; ARGN.
+; LINE(2660) HC CT CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
+; LINE(2661) HC CT CT OS 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
+; LINE(2662) HC CT CT P+ 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; phosphonium ion
+; LINE(2663) HC CT CT SH 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; thiol all-atom
+; LINE(2664) HC CT CT SY2 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
+; LINE(2665) HC CT CT SY 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; sulfide all-atom
+; LINE(2666) HC CT CU NB 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; from HC-CT-CV-NB
+; LINE(2667) HC CT CV NB 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; HID, HIE, HIP
+; LINE(2668) HC CT CW NA 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; HID, HIE, HIP Also Use: H-C-C-N
+; LINE(2669) HC CT CX NA 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; HID, HIE, HIP
+; LINE(2670) HC CT NO ON 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HC-CT-NO-ON nitro compounds
+; LINE(2671) HC CT OH HO 3 0.94140 2.82420 0.00000 -3.76560 0.00000 0.00000 ; alcohols AA
+; LINE(2672) HC CT_4 OH HO 3 0.99579 2.98738 0.00000 -3.98316 0.00000 0.00000 ; trifluoroethanol
+; LINE(2673) HC CT OS P 3 0.74684 2.24053 0.00000 -2.98738 0.00000 0.00000 ; Me2PO4 (-)
+; LINE(2674) HC CT SH HS 3 1.00416 3.01248 0.00000 -4.01664 0.00000 0.00000 ; thiol all-atom (mod 11/99)
+; LINE(2675) HC CT SY N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(2676) HC CT C_3 O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; carboxylate ion
+; LINE(2677) HC CT_2 C_3 O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; carboxylate ion
+; LINE(2678) HC CT C_2 OS 3 0.27615 0.82844 0.00000 -1.10458 0.00000 0.00000 ; esters
+; LINE(2679) HC CT C_2 O_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde, ketone, ester
+; LINE(2680) HC CT CT_3 N 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ;
+; LINE(2681) HC CT CT_3 NT 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ;
+; LINE(2682) HC CT CT_3 N3 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; N-ethylformamide
+; LINE(2683) HC CT CT_2 N 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; peptide
+; LINE(2684) HC CT CT_2 HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
+; LINE(2685) HC CT CT_2 N3 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; peptide
+; LINE(2686) HC CT SY2 OY 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
+; LINE(2687) HC CY CY HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; small ring *new* 11/99
+; LINE(2688) HC NC NZ NZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; azides
+; LINE(2689) HC C_2 CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; aldehyde
+; LINE(2690) HC CT_3 CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
+; LINE(2691) HC CT_2 C N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; Psi bis peptides AA
+; LINE(2692) HC CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides HC-CA-C(O)-O
+; LINE(2693) HC CT_2 C OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
+; LINE(2694) HC CT_2 C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
+; LINE(2695) HC CT_2 CT S 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; thiol all-atom
+; LINE(2696) HC CT_2 CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
+; LINE(2697) HC CT_2 CT SH 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; thiol all-atom
+; LINE(2698) HO OH C N 3 16.73600 4.18400 -20.92000 0.00000 0.00000 0.00000 ; carbamates
+; LINE(2699) HO OH C O 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & ester
+; LINE(2700) HO OH C O_3 3 23.01200 0.00000 -23.01200 0.00000 0.00000 0.00000 ; carboxylic acid - aliphatic
+; LINE(2701) HO OH P O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
+; LINE(2702) HO OH P OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
+; LINE(2703) HO OH CO OS 3 -10.17967 2.64847 7.55630 -0.02510 0.00000 0.00000 ; hexopyranoses
+; LINE(2704) N C C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+; LINE(2705) N C CT_2 N 3 10.36376 -6.60654 -10.49347 6.73624 0.00000 0.00000 ; Psi peptides AA N-CA-C(O)-N
+; LINE(2706) N C CT_2 N3 3 10.36376 -6.60654 -10.49347 6.73624 0.00000 0.00000 ; Psi peptides AA N-CA-C(O)-N
+; LINE(2707) N C CT_2 NT 3 10.36376 -6.60654 -10.49347 6.73624 0.00000 0.00000 ; Psi peptides AA N-CA-C(O)-N
+; LINE(2708) N CA CT NT 3 19.59994 -21.39070 4.05011 -2.25936 0.00000 0.00000 ; MDDR amine all-atom
+; LINE(2709) N CT C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
+; LINE(2710) N CT_2 C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; COOH terminus
+; LINE(2711) N CT_2 C OH 3 14.43480 -11.00392 -3.43088 0.00000 0.00000 0.00000 ; COOH terminus, guess from NT
+; LINE(2712) NT CT_2 C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; COOH terminus
+; LINE(2713) NT CT_2 C OH 3 14.43480 -11.00392 -3.43088 0.00000 0.00000 0.00000 ; COOH terminus, guess from NT
+; LINE(2714) N CT C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
+; LINE(2715) N CT_2 C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
+; LINE(2716) N CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides N-CA-C(O)-O
+; LINE(2717) N CT_2 CT S 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cyx,
+; LINE(2718) N CT_2 CT OH 3 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000 ; Chi for Ser & Thr
+; LINE(2719) N CT_2 CT SH 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cys
+; LINE(2720) N3 CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides X-CT_2-C(O)-O
+; LINE(2721) N3 CT_2 C_3 O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; Zwitterion AAs
+; LINE(2722) N3 CT_2 CT S 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cyx,
+; LINE(2723) N3 CT_2 CT OH 3 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000 ; Chi for Ser & Thr
+; LINE(2724) N3 CT_2 CT SH 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cys
+; LINE(2725) N3 CT CT OH 3 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000 ;
+; LINE(2726) NT CA CT NT 3 19.59994 -21.39070 4.05011 -2.25936 0.00000 0.00000 ; amine all-atom
+; LINE(2727) NT CT C OH 3 14.43480 -11.00392 -3.43088 0.00000 0.00000 0.00000 ; RCOOH acid
+; LINE(2728) NT CT CT NT 3 19.59994 -21.39070 4.05011 -2.25936 0.00000 0.00000 ; amine all-atom
+; LINE(2729) NT CT CT OH 3 16.73600 -16.73600 0.00000 0.00000 0.00000 0.00000 ; 2-aminoethanol 6-31G* fit - wj
+; LINE(2730) NT CT_2 CT OH 3 16.73600 -16.73600 0.00000 0.00000 0.00000 0.00000 ; H2N-terminus
+; LINE(2731) NT CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H2N-terminus
+; LINE(2732) NT CT_2 CT S 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; H2N-terminus
+; LINE(2733) NT CT_2 CT SH 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; H2N-terminus
+; LINE(2734) O C C O 3 16.73600 -3.34720 -13.38880 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+; LINE(2735) O C N OH 3 27.62695 0.00000 -27.62695 0.00000 0.00000 0.00000 ; hydroxamic acids
+; LINE(2736) OH CT CT OH 3 18.96607 -18.96607 0.00000 0.00000 0.00000 0.00000 ; hexopyranoses
+; LINE(2737) OH CT CT OS 3 9.03534 -9.03534 0.00000 0.00000 0.00000 0.00000 ; hexopyranoses
+; LINE(2738) OS CT CT OS 3 -1.15060 1.15060 0.00000 0.00000 0.00000 0.00000 ; polyethers, crown ethers
+; LINE(2739) CA CA N X 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; N-phenylamide
+; LINE(2740) CT CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2741) CA CA CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
+; LINE(2742) NZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; nitriles
+; LINE(2743) O C CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
+; LINE(2744) CT CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2745) CT CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2746) CT CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2747) CT CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2748) CT CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2749) CT CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2750) OY SY N X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(2751) OY SY C3 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(2752) OY SY CA X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(2753) OY SY OY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(2754) OY SY NT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(2755) OY SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(2756) CT CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2757) CZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
+; LINE(2758) Cl CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
+; LINE(2759) Cl CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
+; LINE(2760) F CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
+; LINE(2761) H N CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
+; LINE(2762) F CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
+; LINE(2763) H N CT_2 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-X
+; LINE(2764) H N2 CA X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
+; LINE(2765) H3 NY CA X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like (used for ARGN)
+; LINE(2766) H N2 CQ X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
+; LINE(2767) H NA CB X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+; LINE(2768) H NA CR X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+; LINE(2769) H NA CW X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+; LINE(2770) HA CR NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+; LINE(2771) HC CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2772) HC CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2773) HC CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2774) HC CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2775) HC CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2776) HC CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2777) HC CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2778) HC CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(2779) N SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(2780) X C CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
+; LINE(2781) X C CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+; LINE(2782) X C* CB X 3 14.01640 0.00000 -14.01640 0.00000 0.00000 0.00000 ;
+; LINE(2783) X C* CW X 3 54.60120 0.00000 -54.60120 0.00000 0.00000 0.00000 ;
+; LINE(2784) X CA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
+; LINE(2785) X CA CA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2786) X CA CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
+; LINE(2787) X CA CN X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+; LINE(2788) X CA CR X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2789) X CA CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2790) X CA CU X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2791) X CA CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2792) X CA NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2793) X CA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
+; LINE(2794) X CB N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+; LINE(2795) X CB CB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2796) X CB CN X 3 25.10400 0.00000 -25.10400 0.00000 0.00000 0.00000 ;
+; LINE(2797) X CB CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2798) X CB NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2799) X CB NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2800) X CB NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2801) X CK NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+; LINE(2802) X CK NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+; LINE(2803) X CK NC X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+; LINE(2804) X CM CM X 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
+; LINE(2805) X CN NA X 3 12.76120 0.00000 -12.76120 0.00000 0.00000 0.00000 ;
+; LINE(2806) X CQ N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+; LINE(2807) X CQ NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2808) X CR S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
+; LINE(2809) X CR CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+; LINE(2810) X CR NA X 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ;
+; LINE(2811) X CR NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+; LINE(2812) X CR NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+; LINE(2813) X CR OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring oxazole
+; LINE(2814) X CS CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2815) X CS CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2816) X CU NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2817) X CV CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
+; LINE(2818) X CV NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2819) X CV NB X 3 20.08320 0.00000 -20.08320 0.00000 0.00000 0.00000 ;
+; LINE(2820) X CW S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
+; LINE(2821) X CW CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
+; LINE(2822) X CW NA X 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ;
+; LINE(2823) X CW NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+; LINE(2824) X CW OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring furan
+; LINE(2825) X CY S X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
+; LINE(2826) X CY CY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
+; LINE(2827) X CZ CZ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
+; LINE(2828) X NA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
+; LINE(2829) X NA NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+; LINE(2830) X NA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
+; LINE(2831) X NB OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring isoxazole
+; LINE(2832) X NC NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(2833) X OS S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
+; LINE(2834) X CX CX X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
+; LINE(2835) CT CT CO OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2836) CT CT CO OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2837) HC CM CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2838) HC CM CT OS 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2839) CT CM CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2840) CT CM CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2841) CA CA CT OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) benzyl alcohols & ethers
+; LINE(2842) CA CA CT OS 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) benzyl alcohols & ethers
+; LINE(2843) CT CT NA CB 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2844) CT CT NA CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2845) CA CT NA CB 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2846) CA CT NA CK 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2847) CA CT NA CR 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2848) CA CT NA CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2849) CB NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2850) CK NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2851) CR NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2852) CW NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2853) CT CT N* CM 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2854) CT CT N* C 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2855) CT CT N* C_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2856) CT CT N* C_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2857) CT CT N* CB 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2858) CM N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2859) C N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2860) C_2 N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2861) C_3 N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2862) CB N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2863) CK N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+; LINE(2864) CA CA CT NT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) aromatics
+; LINE(2865) CA CA CT N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) aromatics
+; LINE(2866) CA CA CT NA 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) aromatics
+; LINE(2867) CA OS P O2 3 1.17570 3.52711 0.00000 -4.70281 0.00000 0.00000 ; (From wildcard) MeOPO3 (2-) mll
+; LINE(2868) C3 OS P O2 3 1.17570 3.52711 0.00000 -4.70281 0.00000 0.00000 ; (From wildcard) MeOPO3 (2-) mll
+; LINE(2869) CT OS CT N 3 -5.23000 7.32200 6.27600 -8.36800 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+; LINE(2870) CT OS CT N* 3 -5.23000 7.32200 6.27600 -8.36800 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+; LINE(2871) H N2 CA N 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; (From wildcard) aniline-like
+; LINE(2872) H N2 CA NA 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; (From wildcard) aniline-like
+; LINE(2873) C CT CT Cl 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2874) C CT CT CM 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2875) C CT CT CO 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2876) C CT CT C 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2877) C CT CT C_2 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2878) C CT CT CT_3 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2879) C CT CT CZ 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2880) C CT CT C_3 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2881) C CT CT CB 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2882) C CT CT CR 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2883) C CT CT CV 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2884) C CT CT CW 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2885) C CT CT CX 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2886) C CT CT CS 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2887) C CT CT C+ 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2888) C= CM CT OH 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
+; LINE(2889) C= CM CT OS 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
+; LINE(2890) CA CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; (From wildcard) disulfide all-atom
+; LINE(2891) CT_2 CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; (From wildcard) disulfide all-atom
+; LINE(2892) CW CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; (From wildcard) disulfide all-atom
+; LINE(2893) Cl CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2894) CM CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2895) CO CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2896) C CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2897) C_2 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2898) CT_3 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2899) CZ CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2900) C_3 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2901) CB CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2902) C* CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2903) CR CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2904) CV CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2905) CW CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2906) CX CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2907) CS CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2908) C+ CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+; LINE(2909) Cl CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2910) CM CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2911) CA CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2912) CO CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2913) CT_2 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2914) C CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2915) C_2 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2916) CT_3 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2917) CZ CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2918) C_3 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2919) CB CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2920) C* CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2921) CR CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2922) CV CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2923) CW CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2924) CX CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2925) CS CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2926) C+ CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+; LINE(2927) Cl CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2928) CM CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2929) CA CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2930) CO CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2931) CT_2 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2932) C CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2933) C_2 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2934) CT_3 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2935) CZ CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2936) C_3 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2937) CB CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2938) C* CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2939) CR CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2940) CV CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2941) CW CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2942) CX CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2943) CS CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2944) C+ CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+; LINE(2945) CM CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2946) CT_2 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2947) C CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2948) C CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
+; LINE(2949) C_2 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2950) CT_3 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2951) CZ CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2952) C_3 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2953) C_3 CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
+; LINE(2954) CB CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2955) C* CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2956) C* CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
+; LINE(2957) CR CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2958) CV CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2959) CW CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2960) CX CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2961) CV CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
+; LINE(2962) CW CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
+; LINE(2963) CX CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
+; LINE(2964) CS CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2965) C+ CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(2966) Cl CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2967) CM CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2968) CO CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2969) CT_2 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2970) C CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2971) C_2 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2972) CT_3 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2973) CZ CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2974) C_3 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2975) CB CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2976) C* CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2977) CR CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2978) CV CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2979) CW CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2980) CX CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2981) CS CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2982) C+ CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2983) Cl CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2984) CM CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2985) CO CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2986) CT_2 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2987) C CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2988) C_2 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2989) CT_3 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2990) CZ CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2991) C_3 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2992) CB CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2993) C* CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2994) CR CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2995) CV CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2996) CW CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2997) CX CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2998) CS CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(2999) C+ CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+; LINE(3000) Cl CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3001) CM CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3002) CA CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3003) CO CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3004) CT_2 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3005) C CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3006) C_2 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3007) CT_3 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3008) CZ CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3009) C_3 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3010) CB CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3011) C* CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3012) CR CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3013) CV CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3014) CW CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3015) CX CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3016) CS CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3017) C+ CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+; LINE(3018) Cl CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3019) CM CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3020) CA CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3021) CO CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3022) CT_2 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3023) C_2 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3024) CT_3 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3025) CZ CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3026) C_3 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3027) CB CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3028) C* CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3029) CR CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3030) CV CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3031) CW CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3032) CX CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3033) CS CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3034) C+ CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3035) CA CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3036) C CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3037) C_2 CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3038) C_3 CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3039) C* CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3040) CV CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3041) CW CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3042) CX CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+; LINE(3043) Cl CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3044) CM CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3045) CO CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3046) CT_2 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3047) C CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3048) C_2 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3049) CT_3 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3050) CZ CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3051) C_3 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3052) CB CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3053) C* CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3054) CR CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3055) CV CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3056) CW CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3057) CX CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3058) CS CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3059) C+ CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+; LINE(3060) C CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3061) C_2 CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3062) C_3 CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3063) C3 CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3064) CM CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
+; LINE(3065) C CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
+; LINE(3066) C_2 CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
+; LINE(3067) C_3 CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
+; LINE(3068) C CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
+; LINE(3069) C_2 CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
+; LINE(3070) C_3 CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
+; LINE(3071) C CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
+; LINE(3072) C_2 CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
+; LINE(3073) C_3 CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
+; LINE(3074) CM N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+; LINE(3075) C N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+; LINE(3076) C_2 N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+; LINE(3077) C_3 N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+; LINE(3078) CB N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+; LINE(3079) CB NA CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+; LINE(3080) CW NA CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+; LINE(3081) Cl CT_2 C N 3 5.00825 -1.69870 -0.37238 -2.93716 0.00000 0.00000 ; (From wildcard) Psi prime peptides AA
+; LINE(3082) CM CM CT OH 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
+; LINE(3083) CM CM CT OS 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
+; LINE(3084) CT C= C OH 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+; LINE(3085) CT C= C O 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+; LINE(3086) CT C= C O_3 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+; LINE(3087) CT C= C O_2 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+; LINE(3088) CT CM C OH 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+; LINE(3089) CT CM C O 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+; LINE(3090) CT CM C O_3 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+; LINE(3091) CT CM C O_2 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+; LINE(3092) HA CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3093) H4 CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3094) CT CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3095) CT CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3096) CT CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3097) CT CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3098) CA CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3099) CA CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3100) CA CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3101) CA CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3102) C! CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3103) C! CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3104) C! CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3105) C! CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3106) C CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3107) C CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3108) C CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3109) C CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3110) C_2 CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3111) C_2 CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3112) C_2 CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3113) C_2 CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3114) C_3 CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3115) C_3 CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3116) C_3 CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3117) C_3 CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3118) C* CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3119) C* CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3120) C* CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3121) CV CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3122) CV CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3123) CV CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3124) CV CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3125) CW CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3126) CW CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3127) CW CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3128) CW CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3129) CS CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3130) CS CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3131) CS CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3132) CS CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3133) CT CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3134) CA CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3135) C! CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3136) C CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3137) C_2 CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3138) C_3 CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3139) C* CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3140) CV CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3141) CW CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3142) CS CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3143) CT NA CW HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3144) CT NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3145) CN NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3146) CR NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3147) CW NA CW HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3148) CW NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3149) CT NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3150) CT NA CR NA 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3151) CT NA CR NB 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3152) CB NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3153) CB NA CR NA 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3154) CB NA CR NB 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3155) CW NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3156) CW NA CR NA 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3157) CX NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3158) CX NA CR NB 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+; LINE(3159) CT CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3160) CT CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3161) CT CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3162) CT CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3163) CT CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3164) CA CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3165) CA CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3166) CA CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3167) CA CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3168) CA CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3169) C CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3170) C CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3171) C CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3172) C CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3173) C CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3174) C_2 CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3175) C_2 CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3176) C_2 CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3177) C_2 CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3178) C_2 CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3179) C_3 CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3180) C_3 CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3181) C_3 CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3182) C_3 CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3183) C_3 CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3184) C3 CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3185) C3 CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3186) C3 CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3187) C3 CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3188) C3 CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+; LINE(3189) CA CA N X 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; N-phenylamide
+; LINE(3190) CT CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3191) CA CA CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
+; LINE(3192) NZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; nitriles
+; LINE(3193) O C CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
+; LINE(3194) CT CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3195) CT CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3196) CT CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3197) CT CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3198) CT CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3199) CT CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3200) OY SY N X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(3201) OY SY C3 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(3202) OY SY CA X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(3203) OY SY OY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(3204) OY SY NT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(3205) OY SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(3206) CT CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3207) CZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
+; LINE(3208) Cl CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
+; LINE(3209) Cl CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
+; LINE(3210) F CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
+; LINE(3211) H N CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
+; LINE(3212) F CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
+; LINE(3213) H N CT_2 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-X
+; LINE(3214) H N2 CA X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
+; LINE(3215) H N2 CQ X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
+; LINE(3216) H NA CB X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+; LINE(3217) H NA CR X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+; LINE(3218) H NA CW X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+; LINE(3219) HA CR NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+; LINE(3220) HC CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3221) HC CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3222) HC CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3223) HC CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3224) HC CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3225) HC CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3226) HC CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3227) HC CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+; LINE(3228) N SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+; LINE(3229) X C CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
+; LINE(3230) X C CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+; LINE(3231) X C* CB X 3 14.01640 0.00000 -14.01640 0.00000 0.00000 0.00000 ;
+; LINE(3232) X C* CW X 3 54.60120 0.00000 -54.60120 0.00000 0.00000 0.00000 ;
+; LINE(3233) X CA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
+; LINE(3234) X CA CA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3235) X CA CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
+; LINE(3236) X CA CN X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+; LINE(3237) X CA CR X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3238) X CA CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3239) X CA CU X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3240) X CA CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3241) X CA NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3242) X CA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
+; LINE(3243) X CB N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+; LINE(3244) X CB CB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3245) X CB CN X 3 25.10400 0.00000 -25.10400 0.00000 0.00000 0.00000 ;
+; LINE(3246) X CB CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3247) X CB NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3248) X CB NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3249) X CB NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3250) X CK NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+; LINE(3251) X CK NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+; LINE(3252) X CK NC X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+; LINE(3253) X CM CM X 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
+; LINE(3254) X CN NA X 3 12.76120 0.00000 -12.76120 0.00000 0.00000 0.00000 ;
+; LINE(3255) X CQ N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+; LINE(3256) X CQ NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3257) X CR S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
+; LINE(3258) X CR CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+; LINE(3259) X CR NA X 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ;
+; LINE(3260) X CR NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+; LINE(3261) X CR NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+; LINE(3262) X CR OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring oxazole
+; LINE(3263) X CS CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3264) X CS CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3265) X CU NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3266) X CV CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
+; LINE(3267) X CV NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3268) X CV NB X 3 20.08320 0.00000 -20.08320 0.00000 0.00000 0.00000 ;
+; LINE(3269) X CW S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
+; LINE(3270) X CW CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
+; LINE(3271) X CW NA X 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ;
+; LINE(3272) X CW NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+; LINE(3273) X CW OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring furan
+; LINE(3274) X CY S X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
+; LINE(3275) X CY CY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
+; LINE(3276) X CZ CZ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
+; LINE(3277) X NA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
+; LINE(3278) X NA NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+; LINE(3279) X NA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
+; LINE(3280) X NB OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring isoxazole
+; LINE(3281) X NC NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+; LINE(3282) X OS S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
+; LINE(3283) X CX CX X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
+; Residue-specific sidechain dihedrals, and sidechain acids. Use explicitly in rtp or top files.
+; Chi-1 N-C-C-O in SER & THR
+
+; Chi-1 CO-C-C-O in SER & THR
+
+; Chi-2 C-C-OH-OH in SER & THR
+
+; Chi-1 N-C-C-S in CYS & CYX
+
+; Chi-1 CO-C-C-S in CYS & CYX
+
+; Chi-1 N-C-C-C in ASN
+
+; Chi-1 C-C-C-CO in ASN
+
+; Chi-2 C-C-CO-N in ASN
+
+; Chi-1 N-C-C-C in GLN
+
+; Chi-1 C-C-C-CO in GLN
+
+; Chi-3 C-C-CO-N in GLN
+
+; Chi-1 N-C-C-C in HIS (HID & HIE)
+
+; Chi-1 C-C-C-CO in HIS (HID & HIE)
+
+; Chi-2 C-C-C-N in HIS (HID & HIE)
+
+; Chi-1 N-C-C-C in HIP
+
+; Chi-1 C-C-C-CO in HIP
+
+; Chi-1 N-C-C-C in LEU
+
+; Chi-1 C-C-C-CO in LEU
+
+; Chi-1 N-C-C-C in VAL
+
+; Chi-1 C-C-C-CO in VAL
+
+; Chi-1 N-C-C-C in ILE
+
+; Chi-1 C-C-C-CO in ILE
+
+; Chi-1 N-C-C-C in MET
+
+; Chi-1 C-C-C-CO in MET
+
+; Chi-1 N-C-C-C in TRP
+
+; Chi-1 C-C-C-CO in TRP
+
+; Chi-1 N-C-C-C in ASP
+
+; Chi-1 C-C-C-CO in ASP
+
+; Chi-1 N-C-C-C in GLU
+
+; Chi-1 C-C-C-CO in GLU
+
+; Chi-1 N-C-C-C in LYS
+
+; Chi-1 C-C-C-CO in LYS
+
+; Chi-5 C-C-N-H in LYSH
+
+; Chi-1 N-C-C-C in ARG
+
+; Chi-1 C-C-C-CO in ARG
+
+; Sidechain RCOOH acid (GLUH and ASPH), O=C-OH-HO dihedral
+
+; Sidechain RCOOH acid (GLUH and ASPH), CT-C-OH-HO dihedral
+
+
+
+; Below are extra dihedrals for some special organic molecules.
+; Since the atom types are identical to other dihedrals you have to specify
+; them explicitly with a define if you happen to simulate this type of molecule.
+
+; CT-C-OH-HO in 1,2-diacid monoanion
+
+; CT-CT-C-O in 1,2-diacid monoanion
+
+; CT-CT-CT-CT in perfluoroalkanes
+
+; CT-CT-NT-CT in exocyclic 1,4-diamines
+
+; CT-CT-NT-CT in exocyclic amines
+
+; CT-CT-NT-H in azetidine / 4 membered cyclic amines
+
+; CT-CT-NT-H in pyrrolidine / 5 membered cyclic amines
+
+; CT-CT-NT-H in cyclic amines
+
+; CT-CT-NT-H in cyclic 1,4-diamines
+
+; HC-C-C-O in dicarbonyls
+
+; OH-CT-CT-OH in diols
+
+; OH-CT-CT-OH in triols
+
+; CT-CT-CT-OH in polyols
+
+; CT-CT-OH-HO in hexopyranoses
+
+; CT-CT-CT-O? in hexopyranoses
+
+; C-CT-CT-C in dicarboxylic acid
+
+; O-C-OH-HO in dicarboxylic acid
+
+; CT-C-OH-HO in dicarboxylic acid
+
+; HC-C-OH-HO in dicarboxylic acid
+
+; C-CT-CT-HC in dicarboxylic acid
+
+; CT-CT-C-O in dicarboxylic acid
+
+; C-CT-C-OH in dicarboxylic acid
+
+
+
+
+[ dihedraltypes ]
+; Improper OPLS dihedrals to keep groups planar.
+; (OPLS doesnt use impropers for chiral atoms).
+; Since these functions are periodic of the form 1-cos(2*x), they are actually
+; implemented as proper dihedrals [1+cos(2*x+180)] for the moment,
+; to keep things compatible.
+; The defines are used in ffoplsaa.rtp or directly in your .top file.
+
+; O?-C -X -Y improper torsion. C can be C_2 or C_3 too.
+
+; X-NO-ON-NO improper torsion.
+
+; N2-X-N2-N2 improper torsion.
+
+; Z -N?-X -Y improper torsion
+
+; Z -CM-X -Y improper torsion. CM can be C= too.
+
+; Z -CA-X -Y improper torsion. CA is any ring carbon (CA,CB,CN,CV,CW,CR,CK,CQ,CS,C*)
+
+
+;
+; This bit added by DvdS for quartz simulation 2005-05-07
+; These parameters are taken from GROMOS and were also used in
+; Wensink et al. Langmuir 16 (2000) pp. 7392-7400
+;
+[ bondtypes ]
+; i j func b0 kb
+ SI OS 1 0.16300 251040. ; From GROMACS
+ SI OH 1 0.16300 251040. ;
+
+[ angletypes ]
+; i j k func th0 cth
+ SI OS SI 1 155.000 397.480
+ OS SI OS 1 109.500 397.480
+ OH SI OS 1 109.500 397.480
+ SI OH HO 1 109.500 397.480
+
+[ dihedraltypes ]
+; i j k l func coefficients
+; Added DvdS for Quartz simulations
+ SI OS 1 0.000 3.766 3
+ SI OH 1 0.000 3.766 3
+
+; Added by DvdS for DMSO 17/06/2006
+ [ bondtypes ]
+ O2 S 1 0.153 400000
+
+ [ angletypes ]
+ O2 S CT 1 107 400
+
+ [ dihedraltypes ]
+; LINE(3464) O2 S CT HC 3 1.35352 4.06057 0.00000 -5.41410 0.00000 0.00000 ; sulfide all-atom
+
+[ implicit_genborn_params ]
+
+; atype sar st pi gbr hct
+opls_102 0.16 1 1.215 0.1625 0.79 ; N (RNH3+)
+opls_135 0.2 1 0.880 0.190 0.72 ; CB
+opls_136 0.19 1 1.045 0.190 0.72 ; CB
+opls_137 0.18 1 1.276 0.190 0.72 ; CB
+opls_140 0.1 1 1 0.125 0.85 ; HA
+opls_145 0.18 1 1.073 0.1875 0.72 ; CG
+opls_146 0.1 1 1 0.115 0.85 ; HD2
+opls_149 0.19 1 1.045 0.190 0.72 ; CB
+opls_154 0.152 1 1.080 0.1535 0.85 ; OG
+opls_155 0.1 1 1 0.105 0.85 ; HG
+opls_157 0.19 1 1.045 0.190 0.72 ; CB
+opls_158 0.18 1 1.276 0.190 0.72 ; CB
+opls_166 0.18 1 1.073 0.1875 0.72 ; CZ
+opls_167 0.15 1 1.080 0.1535 0.85 ; OH
+opls_168 0.1 1 1 0.105 0.85 ; HH
+opls_200 0.18 1 1.121 0.1775 0.96 ; SG
+opls_202 0.18 1 1.121 0.1775 0.96 ; SD
+opls_203 0.18 1 1.121 0.1775 0.96 ; S
+opls_204 0.1 1 1 0.125 0.85 ; HG
+opls_206 0.19 1 1.045 0.190 0.72 ; CB
+opls_209 0.2 1 0.880 0.190 0.72 ; CE
+opls_210 0.19 1 1.045 0.190 0.72 ; CG
+opls_214 0.19 1 1.045 0.190 0.72 ; CB
+opls_223B 0.19 1 1.045 0.190 0.72 ; CA
+opls_224B 0.18 1 1.276 0.190 0.72 ; CA
+opls_235 0.172 1 1.554 0.1875 0.72 ; C
+opls_236 0.15 1 0.926 0.148 0.85 ; O
+opls_237 0.16 1 1.215 0.17063 0.79 ; ND2
+opls_238 0.155 1 1.028 0.17063 0.79 ; N
+opls_239 0.155 1 1.028 0.17063 0.79 ; N
+opls_240 0.1 1 1 0.115 0.85 ; HD21
+opls_241 0.1 1 1 0.115 0.85 ; H
+opls_245 0.19 1 1.045 0.190 0.72 ; CD
+opls_246 0.18 1 1.276 0.190 0.72 ; CA
+opls_271 0.172 1 1.554 0.1875 0.72 ; CG
+opls_272 0.17 1 0.922 0.148 0.85 ; OD1
+opls_274 0.19 1 1.045 0.190 0.72 ; CB
+opls_283 0.18 1 1.276 0.190 0.72 ; CA on C-terminal ALA,CYS,SER,THR,HIS,ASP,ASN
+opls_284 0.19 1 1.045 0.190 0.72 ; CA on C-terminal GLY
+opls_285 0.18 1 1.276 0.190 0.72 ; CA on C-terminal PRO
+opls_287 0.16 1 1.215 0.1625 0.79 ; NZ
+opls_290 0.1 1 1 0.115 0.85 ; HZ1
+opls_292 0.19 1 1.045 0.190 0.72 ; CE
+opls_292B 0.19 1 1.045 0.190 0.72 ; CA in GLY-NH3+ N-term.
+opls_293B 0.18 1 1.276 0.190 0.72 ; CA in NH3+ N-term, All AA except GLY & PRO
+opls_295 0.18 1 1.276 0.190 0.72 ; AA C-alpha on N-term PRO
+opls_296 0.19 1 1.045 0.190 0.72 ; AA:C-delta in N-term PRO NH2+
+opls_300 0.16 1 1.215 0.17063 0.79 ; NH1
+opls_301 0.1 1 1 0.115 0.85 ; HH11
+opls_302 0.172 0.012 1.554 0.1875 0.72 ; CZ (why 0.012 in Charmm?)
+opls_303 0.155 1 1.028 0.17063 0.79 ; NE
+opls_304 0.1 1 1 0.115 0.85 ; HE
+opls_307 0.19 1 1.045 0.190 0.72 ; CD
+opls_308 0.19 1 1.045 0.190 0.72 ; CG
+opls_309 0.16 1 1.215 0.1625 0.79 ; N (R2NH2+), N-terminal PRO NH2+
+opls_310 0.1 1 1 0.115 0.85 ; H (R2NH2+)
+opls_500 0.172 0.012 1.554 0.1875 0.72 ; CG
+opls_501 0.172 0.012 1.554 0.1875 0.72 ; CD2
+opls_502 0.172 0.012 1.554 0.1875 0.72 ; CE2
+opls_503 0.155 1 1.028 0.17063 0.79 ; NE2
+opls_504 0.1 1 1 0.125 0.85 ; HE2
+opls_505 0.19 1 1.045 0.190 0.72 ; CB
+opls_506 0.18 1 1.073 0.1875 0.72 ; CE1
+opls_507 0.172 0.012 1.554 0.1875 0.72 ; CG
+opls_508 0.18 1 1.073 0.1875 0.72 ; CD2
+opls_509 0.18 1 1.073 0.1875 0.72 ; CE1
+opls_510 0.172 1 1.554 0.1875 0.72 ; CG
+opls_511 0.155 1 1.028 0.17063 0.79 ; ND1
+opls_512 0.155 1 1.028 0.17063 0.79 ; ND1
+opls_513 0.1 1 1 0.115 0.85 ; HD1
+opls_514 0.18 1 1.073 0.1875 0.72 ; CD1
+opls_900 0.16 1 1.215 0.1625 0.79 ; NZ
+opls_906 0.19 1 1.045 0.190 0.72 ; CE
+opls_909 0.1 1 1 0.115 0.85 ; HZ1
+opls_911 0.1 1 1 0.125 0.85 ; HE1
+
+; masscenters for vsites do not have gbsa parameters
+
+MNH2 0 0 0 0 0
+MNH3 0 0 0 0 0
+MCH3A 0 0 0 0 0
+MCH3B 0 0 0 0 0
+
+[ moleculetype ]
+; Name nrexcl
+Protein_chain_1 3
+
+[ atoms ]
+; nr type resnr residue atom cgnr charge mass typeB chargeB massB
+; residue 50 ASP rtp ASP q 0.0
+ 1 opls_287 50 ASP N 1 -0.3 14.0067
+ 2 opls_290 50 ASP H1 1 0.33 1.008
+ 3 opls_290 50 ASP H2 1 0.33 1.008
+ 4 opls_290 50 ASP H3 1 0.33 1.008
+ 5 opls_293B 50 ASP CA 1 0.25 12.011
+ 6 opls_140 50 ASP HA 1 0.06 1.008
+ 7 opls_274 50 ASP CB 2 -0.22 12.011
+ 8 opls_140 50 ASP HB1 2 0.06 1.008
+ 9 opls_140 50 ASP HB2 2 0.06 1.008
+ 10 opls_271 50 ASP CG 3 0.7 12.011
+ 11 opls_272 50 ASP OD1 3 -0.8 15.9994
+ 12 opls_272 50 ASP OD2 3 -0.8 15.9994
+ 13 opls_235 50 ASP C 4 0.5 12.011
+ 14 opls_236 50 ASP O 4 -0.5 15.9994
+; residue 51 VALrtp VAL q 0.0
+15 opls_238_ 51 VAL N 5 -0.353553 14.0067 ; qtot -0.5
+16 opls_241_ 51 VAL H 5 0.212132 1.008 ; qtot -0.2
+17 opls_224B_ 51 VAL CA 5 0.0989949 12.011 ; qtot -0.06
+18 opls_140_ 51 VAL HA 5 0.0424264 1.008 ; qtot 0
+19 opls_137_ 51 VAL CB 6 -0.0424264 12.011 ; qtot -0.06
+20 opls_140_ 51 VAL HB 6 0.0424264 1.008 ; qtot 0
+21 opls_135_ 51 VAL CG1 7 -0.127279 12.011 ; qtot -0.18
+22 opls_140_ 51 VAL HG11 7 0.0424264 1.008 ; qtot -0.12
+23 opls_140_ 51 VAL HG12 7 0.0424264 1.008 ; qtot -0.06
+24 opls_140_ 51 VAL HG13 7 0.0424264 1.008 ; qtot 0
+25 opls_135_ 51 VAL CG2 8 -0.127279 12.011 ; qtot -0.18
+26 opls_140_ 51 VAL HG21 8 0.0424264 1.008 ; qtot -0.12
+27 opls_140_ 51 VAL HG22 8 0.0424264 1.008 ; qtot -0.06
+28 opls_140_ 51 VAL HG23 8 0.0424264 1.008 ; qtot 0
+29 opls_235_ 51 VAL C 9 0.353553 12.011 ; qtot 0.5
+30 opls_236_ 51 VAL O 9 -0.353553 15.9994 ; qtot 0
+; residue 52 GLU_tp GLU q -1.0
+31 opls_238_ 52 GLU N 10 -0.353553 14.0067 ; qtot -0.5
+32 opls_241_ 52 GLU H 10 0.212132 1.008 ; qtot -0.2
+33 opls_224B_ 52 GLU CA 10 0.0989949 12.011 ; qtot -0.06
+34 opls_140_ 52 GLU HA 10 0.0424264 1.008 ; qtot 0
+35 opls_136_ 52 GLU CB 11 -0.0848528 12.011 ; qtot -0.12
+36 opls_140_ 52 GLU HB1 11 0.0424264 1.008 ; qtot -0.06
+37 opls_140_ 52 GLU HB2 11 0.0424264 1.008 ; qtot 0
+38 opls_274_ 52 GLU CG 12 -0.155563 12.011 ; qtot -0.22
+39 opls_140_ 52 GLU HG1 12 0.0424264 1.008 ; qtot -0.16
+40 opls_140_ 52 GLU HG2 12 0.0424264 1.008 ; qtot -0.1
+41 opls_271_ 52 GLU CD 13 0.494975 12.011 ; qtot 0.6
+42 opls_272_ 52 GLU OE1 13 -0.565685 15.9994 ; qtot -0.2
+43 opls_272_ 52 GLU OE2 13 -0.565685 15.9994 ; qtot -1
+44 opls_235_ 52 GLU C 14 0.353553 12.011 ; qtot -0.5
+45 opls_236_ 52 GLU O 14 -0.353553 15.9994 ; qtot -1
+; residue 53 GLU_tp GLU q -1.0
+46 opls_238_ 53 GLU N 15 -0.353553 14.0067 ; qtot -1.5
+47 opls_241_ 53 GLU H 15 0.212132 1.008 ; qtot -1.2
+48 opls_224B_ 53 GLU CA 15 0.0989949 12.011 ; qtot -1.06
+49 opls_140_ 53 GLU HA 15 0.0424264 1.008 ; qtot -1
+50 opls_136_ 53 GLU CB 16 -0.0848528 12.011 ; qtot -1.12
+51 opls_140_ 53 GLU HB1 16 0.0424264 1.008 ; qtot -1.06
+52 opls_140_ 53 GLU HB2 16 0.0424264 1.008 ; qtot -1
+53 opls_274_ 53 GLU CG 17 -0.155563 12.011 ; qtot -1.22
+54 opls_140_ 53 GLU HG1 17 0.0424264 1.008 ; qtot -1.16
+55 opls_140_ 53 GLU HG2 17 0.0424264 1.008 ; qtot -1.1
+56 opls_271_ 53 GLU CD 18 0.494975 12.011 ; qtot -0.4
+57 opls_272_ 53 GLU OE1 18 -0.565685 15.9994 ; qtot -1.2
+58 opls_272_ 53 GLU OE2 18 -0.565685 15.9994 ; qtot -2
+59 opls_235_ 53 GLU C 19 0.353553 12.011 ; qtot -1.5
+60 opls_236_ 53 GLU O 19 -0.353553 15.9994 ; qtot -2
+; residue 54 LYSrtp LYSH q +1.0
+ 61 opls_238 54 LYS N 20 -0.5 14.0067
+ 62 opls_241 54 LYS H 20 0.3 1.008
+ 63 opls_224B 54 LYS CA 20 0.14 12.011
+ 64 opls_140 54 LYS HA 20 0.06 1.008
+ 65 opls_136 54 LYS CB 21 -0.12 12.011
+ 66 opls_140 54 LYS HB1 21 0.06 1.008
+ 67 opls_140 54 LYS HB2 21 0.06 1.008
+ 68 opls_136 54 LYS CG 22 -0.12 12.011
+ 69 opls_140 54 LYS HG1 22 0.06 1.008
+ 70 opls_140 54 LYS HG2 22 0.06 1.008
+ 71 opls_136 54 LYS CD 23 -0.12 12.011
+ 72 opls_140 54 LYS HD1 23 0.06 1.008
+ 73 opls_140 54 LYS HD2 23 0.06 1.008
+ 74 opls_292 54 LYS CE 24 0.19 12.011
+ 75 opls_140 54 LYS HE1 24 0.06 1.008
+ 76 opls_140 54 LYS HE2 24 0.06 1.008
+ 77 opls_287 54 LYS NZ 25 -0.3 14.0067
+ 78 opls_290 54 LYS HZ1 25 0.33 1.008
+ 79 opls_290 54 LYS HZ2 25 0.33 1.008
+ 80 opls_290 54 LYS HZ3 25 0.33 1.008
+ 81 opls_235 54 LYS C 26 0.5 12.011
+ 82 opls_236 54 LYS O 26 -0.5 15.9994
+; residue 55 ASPrtp ASP q -1.0
+ 83 opls_238 55 ASP N 27 -0.5 14.0067
+ 84 opls_241 55 ASP H 27 0.3 1.008
+ 85 opls_224B 55 ASP CA 27 0.14 12.011
+ 86 opls_140 55 ASP HA 27 0.06 1.008
+ 87 opls_274 55 ASP CB 28 -0.22 12.011
+ 88 opls_140 55 ASP HB1 28 0.06 1.008
+ 89 opls_140 55 ASP HB2 28 0.06 1.008
+ 90 opls_271 55 ASP CG 29 0.7 12.011
+ 91 opls_272 55 ASP OD1 29 -0.8 15.9994
+ 92 opls_272 55 ASP OD2 29 -0.8 15.9994
+ 93 opls_235 55 ASP C 30 0.5 12.011
+ 94 opls_236 55 ASP O 30 -0.5 15.9994
+; residue 56 LEUrtp LEU q 0.0
+ 95 opls_238 56 LEU N 31 -0.5 14.0067
+ 96 opls_241 56 LEU H 31 0.3 1.008
+ 97 opls_224B 56 LEU CA 31 0.14 12.011
+ 98 opls_140 56 LEU HA 31 0.06 1.008
+ 99 opls_136 56 LEU CB 32 -0.12 12.011
+ 100 opls_140 56 LEU HB1 32 0.06 1.008
+ 101 opls_140 56 LEU HB2 32 0.06 1.008
+ 102 opls_137 56 LEU CG 33 -0.06 12.011
+ 103 opls_140 56 LEU HG 33 0.06 1.008
+ 104 opls_135 56 LEU CD1 34 -0.18 12.011
+ 105 opls_140 56 LEU HD11 34 0.06 1.008
+ 106 opls_140 56 LEU HD12 34 0.06 1.008
+ 107 opls_140 56 LEU HD13 34 0.06 1.008
+ 108 opls_135 56 LEU CD2 35 -0.18 12.011
+ 109 opls_140 56 LEU HD21 35 0.06 1.008
+ 110 opls_140 56 LEU HD22 35 0.06 1.008
+ 111 opls_140 56 LEU HD23 35 0.06 1.008
+ 112 opls_235 56 LEU C 36 0.5 12.011
+ 113 opls_236 56 LEU O 36 -0.5 15.9994
+; residue 57 GLUrtp GLU q -1.0
+ 114 opls_238 57 GLU N 37 -0.5 14.0067
+ 115 opls_241 57 GLU H 37 0.3 1.008
+ 116 opls_224B 57 GLU CA 37 0.14 12.011
+ 117 opls_140 57 GLU HA 37 0.06 1.008
+ 118 opls_136 57 GLU CB 38 -0.12 12.011
+ 119 opls_140 57 GLU HB1 38 0.06 1.008
+ 120 opls_140 57 GLU HB2 38 0.06 1.008
+ 121 opls_274 57 GLU CG 39 -0.22 12.011
+ 122 opls_140 57 GLU HG1 39 0.06 1.008
+ 123 opls_140 57 GLU HG2 39 0.06 1.008
+ 124 opls_271 57 GLU CD 40 0.7 12.011
+ 125 opls_272 57 GLU OE1 40 -0.8 15.9994
+ 126 opls_272 57 GLU OE2 40 -0.8 15.9994
+ 127 opls_235 57 GLU C 41 0.5 12.011
+ 128 opls_236 57 GLU O 41 -0.5 15.9994
+; residue 58 LYSrtp LYSH q +1.0
+ 129 opls_238 58 LYS N 42 -0.5 14.0067
+ 130 opls_241 58 LYS H 42 0.3 1.008
+ 131 opls_224B 58 LYS CA 42 0.14 12.011
+ 132 opls_140 58 LYS HA 42 0.06 1.008
+ 133 opls_136 58 LYS CB 43 -0.12 12.011
+ 134 opls_140 58 LYS HB1 43 0.06 1.008
+ 135 opls_140 58 LYS HB2 43 0.06 1.008
+ 136 opls_136 58 LYS CG 44 -0.12 12.011
+ 137 opls_140 58 LYS HG1 44 0.06 1.008
+ 138 opls_140 58 LYS HG2 44 0.06 1.008
+ 139 opls_136 58 LYS CD 45 -0.12 12.011
+ 140 opls_140 58 LYS HD1 45 0.06 1.008
+ 141 opls_140 58 LYS HD2 45 0.06 1.008
+ 142 opls_292 58 LYS CE 46 0.19 12.011
+ 143 opls_140 58 LYS HE1 46 0.06 1.008
+ 144 opls_140 58 LYS HE2 46 0.06 1.008
+ 145 opls_287 58 LYS NZ 47 -0.3 14.0067
+ 146 opls_290 58 LYS HZ1 47 0.33 1.008
+ 147 opls_290 58 LYS HZ2 47 0.33 1.008
+ 148 opls_290 58 LYS HZ3 47 0.33 1.008
+ 149 opls_235 58 LYS C 48 0.5 12.011
+ 150 opls_236 58 LYS O 48 -0.5 15.9994
+; residue 59 LYSrtp LYSH q +1.0
+ 151 opls_238 59 LYS N 49 -0.5 14.0067
+ 152 opls_241 59 LYS H 49 0.3 1.008
+ 153 opls_224B 59 LYS CA 49 0.14 12.011
+ 154 opls_140 59 LYS HA 49 0.06 1.008
+ 155 opls_136 59 LYS CB 50 -0.12 12.011
+ 156 opls_140 59 LYS HB1 50 0.06 1.008
+ 157 opls_140 59 LYS HB2 50 0.06 1.008
+ 158 opls_136 59 LYS CG 51 -0.12 12.011
+ 159 opls_140 59 LYS HG1 51 0.06 1.008
+ 160 opls_140 59 LYS HG2 51 0.06 1.008
+ 161 opls_136 59 LYS CD 52 -0.12 12.011
+ 162 opls_140 59 LYS HD1 52 0.06 1.008
+ 163 opls_140 59 LYS HD2 52 0.06 1.008
+ 164 opls_292 59 LYS CE 53 0.19 12.011
+ 165 opls_140 59 LYS HE1 53 0.06 1.008
+ 166 opls_140 59 LYS HE2 53 0.06 1.008
+ 167 opls_287 59 LYS NZ 54 -0.3 14.0067
+ 168 opls_290 59 LYS HZ1 54 0.33 1.008
+ 169 opls_290 59 LYS HZ2 54 0.33 1.008
+ 170 opls_290 59 LYS HZ3 54 0.33 1.008
+ 171 opls_235 59 LYS C 55 0.5 12.011
+ 172 opls_236 59 LYS O 55 -0.5 15.9994
+; residue 60 VALrtp VAL q 0.0
+ 173 opls_238 60 VAL N 56 -0.5 14.0067
+ 174 opls_241 60 VAL H 56 0.3 1.008
+ 175 opls_224B 60 VAL CA 56 0.14 12.011
+ 176 opls_140 60 VAL HA 56 0.06 1.008
+ 177 opls_137 60 VAL CB 57 -0.06 12.011
+ 178 opls_140 60 VAL HB 57 0.06 1.008
+ 179 opls_135 60 VAL CG1 58 -0.18 12.011
+ 180 opls_140 60 VAL HG11 58 0.06 1.008
+ 181 opls_140 60 VAL HG12 58 0.06 1.008
+ 182 opls_140 60 VAL HG13 58 0.06 1.008
+ 183 opls_135 60 VAL CG2 59 -0.18 12.011
+ 184 opls_140 60 VAL HG21 59 0.06 1.008
+ 185 opls_140 60 VAL HG22 59 0.06 1.008
+ 186 opls_140 60 VAL HG23 59 0.06 1.008
+ 187 opls_235 60 VAL C 60 0.5 12.011
+ 188 opls_236 60 VAL O 60 -0.5 15.9994
+; residue 61 LYSrtp LYSH q +1.0
+ 189 opls_238 61 LYS N 61 -0.5 14.0067
+ 190 opls_241 61 LYS H 61 0.3 1.008
+ 191 opls_224B 61 LYS CA 61 0.14 12.011
+ 192 opls_140 61 LYS HA 61 0.06 1.008
+ 193 opls_136 61 LYS CB 62 -0.12 12.011
+ 194 opls_140 61 LYS HB1 62 0.06 1.008
+ 195 opls_140 61 LYS HB2 62 0.06 1.008
+ 196 opls_136 61 LYS CG 63 -0.12 12.011
+ 197 opls_140 61 LYS HG1 63 0.06 1.008
+ 198 opls_140 61 LYS HG2 63 0.06 1.008
+ 199 opls_136 61 LYS CD 64 -0.12 12.011
+ 200 opls_140 61 LYS HD1 64 0.06 1.008
+ 201 opls_140 61 LYS HD2 64 0.06 1.008
+ 202 opls_292 61 LYS CE 65 0.19 12.011
+ 203 opls_140 61 LYS HE1 65 0.06 1.008
+ 204 opls_140 61 LYS HE2 65 0.06 1.008
+ 205 opls_287 61 LYS NZ 66 -0.3 14.0067
+ 206 opls_290 61 LYS HZ1 66 0.33 1.008
+ 207 opls_290 61 LYS HZ2 66 0.33 1.008
+ 208 opls_290 61 LYS HZ3 66 0.33 1.008
+ 209 opls_235 61 LYS C 67 0.5 12.011
+ 210 opls_236 61 LYS O 67 -0.5 15.9994
+; residue 62 GLUrtp GLU q -1.0
+ 211 opls_238 62 GLU N 68 -0.5 14.0067
+ 212 opls_241 62 GLU H 68 0.3 1.008
+ 213 opls_224B 62 GLU CA 68 0.14 12.011
+ 214 opls_140 62 GLU HA 68 0.06 1.008
+ 215 opls_136 62 GLU CB 69 -0.12 12.011
+ 216 opls_140 62 GLU HB1 69 0.06 1.008
+ 217 opls_140 62 GLU HB2 69 0.06 1.008
+ 218 opls_274 62 GLU CG 70 -0.22 12.011
+ 219 opls_140 62 GLU HG1 70 0.06 1.008
+ 220 opls_140 62 GLU HG2 70 0.06 1.008
+ 221 opls_271 62 GLU CD 71 0.7 12.011
+ 222 opls_272 62 GLU OE1 71 -0.8 15.9994
+ 223 opls_272 62 GLU OE2 71 -0.8 15.9994
+ 224 opls_235 62 GLU C 72 0.5 12.011
+ 225 opls_236 62 GLU O 72 -0.5 15.9994
+; residue 63 LEUrtp LEU q 0.0
+ 226 opls_238 63 LEU N 73 -0.5 14.0067
+ 227 opls_241 63 LEU H 73 0.3 1.008
+ 228 opls_224B 63 LEU CA 73 0.14 12.011
+ 229 opls_140 63 LEU HA 73 0.06 1.008
+ 230 opls_136 63 LEU CB 74 -0.12 12.011
+ 231 opls_140 63 LEU HB1 74 0.06 1.008
+ 232 opls_140 63 LEU HB2 74 0.06 1.008
+ 233 opls_137 63 LEU CG 75 -0.06 12.011
+ 234 opls_140 63 LEU HG 75 0.06 1.008
+ 235 opls_135 63 LEU CD1 76 -0.18 12.011
+ 236 opls_140 63 LEU HD11 76 0.06 1.008
+ 237 opls_140 63 LEU HD12 76 0.06 1.008
+ 238 opls_140 63 LEU HD13 76 0.06 1.008
+ 239 opls_135 63 LEU CD2 77 -0.18 12.011
+ 240 opls_140 63 LEU HD21 77 0.06 1.008
+ 241 opls_140 63 LEU HD22 77 0.06 1.008
+ 242 opls_140 63 LEU HD23 77 0.06 1.008
+ 243 opls_235 63 LEU C 78 0.5 12.011
+ 244 opls_236 63 LEU O 78 -0.5 15.9994
+; residue 64 LYSrtp LYSH q +1.0
+ 245 opls_238 64 LYS N 79 -0.5 14.0067
+ 246 opls_241 64 LYS H 79 0.3 1.008
+ 247 opls_224B 64 LYS CA 79 0.14 12.011
+ 248 opls_140 64 LYS HA 79 0.06 1.008
+ 249 opls_136 64 LYS CB 80 -0.12 12.011
+ 250 opls_140 64 LYS HB1 80 0.06 1.008
+ 251 opls_140 64 LYS HB2 80 0.06 1.008
+ 252 opls_136 64 LYS CG 81 -0.12 12.011
+ 253 opls_140 64 LYS HG1 81 0.06 1.008
+ 254 opls_140 64 LYS HG2 81 0.06 1.008
+ 255 opls_136 64 LYS CD 82 -0.12 12.011
+ 256 opls_140 64 LYS HD1 82 0.06 1.008
+ 257 opls_140 64 LYS HD2 82 0.06 1.008
+ 258 opls_292 64 LYS CE 83 0.19 12.011
+ 259 opls_140 64 LYS HE1 83 0.06 1.008
+ 260 opls_140 64 LYS HE2 83 0.06 1.008
+ 261 opls_287 64 LYS NZ 84 -0.3 14.0067
+ 262 opls_290 64 LYS HZ1 84 0.33 1.008
+ 263 opls_290 64 LYS HZ2 84 0.33 1.008
+ 264 opls_290 64 LYS HZ3 84 0.33 1.008
+ 265 opls_235 64 LYS C 85 0.5 12.011
+ 266 opls_236 64 LYS O 85 -0.5 15.9994
+; residue 65 GLUrtp GLU q -1.0
+ 267 opls_238 65 GLU N 86 -0.5 14.0067
+ 268 opls_241 65 GLU H 86 0.3 1.008
+ 269 opls_224B 65 GLU CA 86 0.14 12.011
+ 270 opls_140 65 GLU HA 86 0.06 1.008
+ 271 opls_136 65 GLU CB 87 -0.12 12.011
+ 272 opls_140 65 GLU HB1 87 0.06 1.008
+ 273 opls_140 65 GLU HB2 87 0.06 1.008
+ 274 opls_274 65 GLU CG 88 -0.22 12.011
+ 275 opls_140 65 GLU HG1 88 0.06 1.008
+ 276 opls_140 65 GLU HG2 88 0.06 1.008
+ 277 opls_271 65 GLU CD 89 0.7 12.011
+ 278 opls_272 65 GLU OE1 89 -0.8 15.9994
+ 279 opls_272 65 GLU OE2 89 -0.8 15.9994
+ 280 opls_235 65 GLU C 90 0.5 12.011
+ 281 opls_236 65 GLU O 90 -0.5 15.9994
+; residue 66 LYSrtp LYSH q +1.0
+ 282 opls_238 66 LYS N 91 -0.5 14.0067
+ 283 opls_241 66 LYS H 91 0.3 1.008
+ 284 opls_224B 66 LYS CA 91 0.14 12.011
+ 285 opls_140 66 LYS HA 91 0.06 1.008
+ 286 opls_136 66 LYS CB 92 -0.12 12.011
+ 287 opls_140 66 LYS HB1 92 0.06 1.008
+ 288 opls_140 66 LYS HB2 92 0.06 1.008
+ 289 opls_136 66 LYS CG 93 -0.12 12.011
+ 290 opls_140 66 LYS HG1 93 0.06 1.008
+ 291 opls_140 66 LYS HG2 93 0.06 1.008
+ 292 opls_136 66 LYS CD 94 -0.12 12.011
+ 293 opls_140 66 LYS HD1 94 0.06 1.008
+ 294 opls_140 66 LYS HD2 94 0.06 1.008
+ 295 opls_292 66 LYS CE 95 0.19 12.011
+ 296 opls_140 66 LYS HE1 95 0.06 1.008
+ 297 opls_140 66 LYS HE2 95 0.06 1.008
+ 298 opls_287 66 LYS NZ 96 -0.3 14.0067
+ 299 opls_290 66 LYS HZ1 96 0.33 1.008
+ 300 opls_290 66 LYS HZ2 96 0.33 1.008
+ 301 opls_290 66 LYS HZ3 96 0.33 1.008
+ 302 opls_235 66 LYS C 97 0.5 12.011
+ 303 opls_236 66 LYS O 97 -0.5 15.9994
+; residue 67 ILErtp ILE q 0.0
+ 304 opls_238 67 ILE N 98 -0.5 14.0067
+ 305 opls_241 67 ILE H 98 0.3 1.008
+ 306 opls_224B 67 ILE CA 98 0.14 12.011
+ 307 opls_140 67 ILE HA 98 0.06 1.008
+ 308 opls_137 67 ILE CB 99 -0.06 12.011
+ 309 opls_140 67 ILE HB 99 0.06 1.008
+ 310 opls_136 67 ILE CG1 100 -0.12 12.011
+ 311 opls_140 67 ILE HG11 100 0.06 1.008
+ 312 opls_140 67 ILE HG12 100 0.06 1.008
+ 313 opls_135 67 ILE CG2 101 -0.18 12.011
+ 314 opls_140 67 ILE HG21 101 0.06 1.008
+ 315 opls_140 67 ILE HG22 101 0.06 1.008
+ 316 opls_140 67 ILE HG23 101 0.06 1.008
+ 317 opls_135 67 ILE CD 102 -0.18 12.011
+ 318 opls_140 67 ILE HD1 102 0.06 1.008
+ 319 opls_140 67 ILE HD2 102 0.06 1.008
+ 320 opls_140 67 ILE HD3 102 0.06 1.008
+ 321 opls_235 67 ILE C 103 0.5 12.011
+ 322 opls_236 67 ILE O 103 -0.5 15.9994
+; residue 68 GLUrtp GLU q -1.0
+ 323 opls_238 68 GLU N 104 -0.5 14.0067
+ 324 opls_241 68 GLU H 104 0.3 1.008
+ 325 opls_224B 68 GLU CA 104 0.14 12.011
+ 326 opls_140 68 GLU HA 104 0.06 1.008
+ 327 opls_136 68 GLU CB 105 -0.12 12.011
+ 328 opls_140 68 GLU HB1 105 0.06 1.008
+ 329 opls_140 68 GLU HB2 105 0.06 1.008
+ 330 opls_274 68 GLU CG 106 -0.22 12.011
+ 331 opls_140 68 GLU HG1 106 0.06 1.008
+ 332 opls_140 68 GLU HG2 106 0.06 1.008
+ 333 opls_271 68 GLU CD 107 0.7 12.011
+ 334 opls_272 68 GLU OE1 107 -0.8 15.9994
+ 335 opls_272 68 GLU OE2 107 -0.8 15.9994
+ 336 opls_235 68 GLU C 108 0.5 12.011
+ 337 opls_236 68 GLU O 108 -0.5 15.9994
+; residue 69 LYSrtp LYSH q +1.0
+ 338 opls_238 69 LYS N 109 -0.5 14.0067
+ 339 opls_241 69 LYS H 109 0.3 1.008
+ 340 opls_224B 69 LYS CA 109 0.14 12.011
+ 341 opls_140 69 LYS HA 109 0.06 1.008
+ 342 opls_136 69 LYS CB 110 -0.12 12.011
+ 343 opls_140 69 LYS HB1 110 0.06 1.008
+ 344 opls_140 69 LYS HB2 110 0.06 1.008
+ 345 opls_136 69 LYS CG 111 -0.12 12.011
+ 346 opls_140 69 LYS HG1 111 0.06 1.008
+ 347 opls_140 69 LYS HG2 111 0.06 1.008
+ 348 opls_136 69 LYS CD 112 -0.12 12.011
+ 349 opls_140 69 LYS HD1 112 0.06 1.008
+ 350 opls_140 69 LYS HD2 112 0.06 1.008
+ 351 opls_292 69 LYS CE 113 0.19 12.011
+ 352 opls_140 69 LYS HE1 113 0.06 1.008
+ 353 opls_140 69 LYS HE2 113 0.06 1.008
+ 354 opls_287 69 LYS NZ 114 -0.3 14.0067
+ 355 opls_290 69 LYS HZ1 114 0.33 1.008
+ 356 opls_290 69 LYS HZ2 114 0.33 1.008
+ 357 opls_290 69 LYS HZ3 114 0.33 1.008
+ 358 opls_235 69 LYS C 115 0.5 12.011
+ 359 opls_236 69 LYS O 115 -0.5 15.9994
+; residue 70 GLYrtp GLY q 0.0
+ 360 opls_238 70 GLY N 116 -0.5 14.0067
+ 361 opls_241 70 GLY H 116 0.3 1.008
+ 362 opls_223B 70 GLY CA 116 0.08 12.011
+ 363 opls_140 70 GLY HA1 116 0.06 1.008
+ 364 opls_140 70 GLY HA2 116 0.06 1.008
+ 365 opls_235 70 GLY C 117 0.5 12.011
+ 366 opls_236 70 GLY O 117 -0.5 15.9994
+; residue 71 GLUrtp GLU q -1.0
+ 367 opls_238 71 GLU N 118 -0.5 14.0067
+ 368 opls_241 71 GLU H 118 0.3 1.008
+ 369 opls_224B 71 GLU CA 118 0.14 12.011
+ 370 opls_140 71 GLU HA 118 0.06 1.008
+ 371 opls_136 71 GLU CB 119 -0.12 12.011
+ 372 opls_140 71 GLU HB1 119 0.06 1.008
+ 373 opls_140 71 GLU HB2 119 0.06 1.008
+ 374 opls_274 71 GLU CG 120 -0.22 12.011
+ 375 opls_140 71 GLU HG1 120 0.06 1.008
+ 376 opls_140 71 GLU HG2 120 0.06 1.008
+ 377 opls_271 71 GLU CD 121 0.7 12.011
+ 378 opls_272 71 GLU OE1 121 -0.8 15.9994
+ 379 opls_272 71 GLU OE2 121 -0.8 15.9994
+ 380 opls_235 71 GLU C 122 0.5 12.011
+ 381 opls_236 71 GLU O 122 -0.5 15.9994
+; residue 72 TYRrtp TYR q 0.0
+ 382 opls_238 72 TYR N 123 -0.5 14.0067
+ 383 opls_241 72 TYR H 123 0.3 1.008
+ 384 opls_224B 72 TYR CA 123 0.14 12.011
+ 385 opls_140 72 TYR HA 123 0.06 1.008
+ 386 opls_149 72 TYR CB 124 -0.005 12.011
+ 387 opls_140 72 TYR HB1 124 0.06 1.008
+ 388 opls_140 72 TYR HB2 124 0.06 1.008
+ 389 opls_145 72 TYR CG 124 -0.115 12.011
+ 390 opls_145 72 TYR CD1 125 -0.115 12.011
+ 391 opls_146 72 TYR HD1 125 0.115 1.008
+ 392 opls_145 72 TYR CD2 126 -0.115 12.011
+ 393 opls_146 72 TYR HD2 126 0.115 1.008
+ 394 opls_145 72 TYR CE1 127 -0.115 12.011
+ 395 opls_146 72 TYR HE1 127 0.115 1.008
+ 396 opls_145 72 TYR CE2 128 -0.115 12.011
+ 397 opls_146 72 TYR HE2 128 0.115 1.008
+ 398 opls_166 72 TYR CZ 129 0.15 12.011
+ 399 opls_167 72 TYR OH 129 -0.585 15.9994
+ 400 opls_168 72 TYR HH 129 0.435 1.008
+ 401 opls_235 72 TYR C 130 0.5 12.011
+ 402 opls_236 72 TYR O 130 -0.5 15.9994
+; residue 73 GLUrtp GLU q -1.0
+ 403 opls_238 73 GLU N 131 -0.5 14.0067
+ 404 opls_241 73 GLU H 131 0.3 1.008
+ 405 opls_224B 73 GLU CA 131 0.14 12.011
+ 406 opls_140 73 GLU HA 131 0.06 1.008
+ 407 opls_136 73 GLU CB 132 -0.12 12.011
+ 408 opls_140 73 GLU HB1 132 0.06 1.008
+ 409 opls_140 73 GLU HB2 132 0.06 1.008
+ 410 opls_274 73 GLU CG 133 -0.22 12.011
+ 411 opls_140 73 GLU HG1 133 0.06 1.008
+ 412 opls_140 73 GLU HG2 133 0.06 1.008
+ 413 opls_271 73 GLU CD 134 0.7 12.011
+ 414 opls_272 73 GLU OE1 134 -0.8 15.9994
+ 415 opls_272 73 GLU OE2 134 -0.8 15.9994
+ 416 opls_235 73 GLU C 135 0.5 12.011
+ 417 opls_236 73 GLU O 135 -0.5 15.9994
+; residue 74 VALrtp VAL q 0.0
+ 418 opls_238 74 VAL N 136 -0.5 14.0067
+ 419 opls_241 74 VAL H 136 0.3 1.008
+ 420 opls_224B 74 VAL CA 136 0.14 12.011
+ 421 opls_140 74 VAL HA 136 0.06 1.008
+ 422 opls_137 74 VAL CB 137 -0.06 12.011
+ 423 opls_140 74 VAL HB 137 0.06 1.008
+ 424 opls_135 74 VAL CG1 138 -0.18 12.011
+ 425 opls_140 74 VAL HG11 138 0.06 1.008
+ 426 opls_140 74 VAL HG12 138 0.06 1.008
+ 427 opls_140 74 VAL HG13 138 0.06 1.008
+ 428 opls_135 74 VAL CG2 139 -0.18 12.011
+ 429 opls_140 74 VAL HG21 139 0.06 1.008
+ 430 opls_140 74 VAL HG22 139 0.06 1.008
+ 431 opls_140 74 VAL HG23 139 0.06 1.008
+ 432 opls_235 74 VAL C 140 0.5 12.011
+ 433 opls_236 74 VAL O 140 -0.5 15.9994
+; residue 75 SERrtp SER q 0.0
+ 434 opls_238 75 SER N 141 -0.5 14.0067
+ 435 opls_241 75 SER H 141 0.3 1.008
+ 436 opls_224B 75 SER CA 141 0.14 12.011
+ 437 opls_140 75 SER HA 141 0.06 1.008
+ 438 opls_157 75 SER CB 142 0.145 12.011
+ 439 opls_140 75 SER HB1 142 0.06 1.008
+ 440 opls_140 75 SER HB2 142 0.06 1.008
+ 441 opls_154 75 SER OG 143 -0.683 15.9994
+ 442 opls_155 75 SER HG 143 0.418 1.008
+ 443 opls_235 75 SER C 144 0.5 12.011
+ 444 opls_236 75 SER O 144 -0.5 15.9994
+; residue 76 ASPrtp ASP q -1.0
+ 445 opls_238 76 ASP N 145 -0.5 14.0067
+ 446 opls_241 76 ASP H 145 0.3 1.008
+ 447 opls_224B 76 ASP CA 145 0.14 12.011
+ 448 opls_140 76 ASP HA 145 0.06 1.008
+ 449 opls_274 76 ASP CB 146 -0.22 12.011
+ 450 opls_140 76 ASP HB1 146 0.06 1.008
+ 451 opls_140 76 ASP HB2 146 0.06 1.008
+ 452 opls_271 76 ASP CG 147 0.7 12.011
+ 453 opls_272 76 ASP OD1 147 -0.8 15.9994
+ 454 opls_272 76 ASP OD2 147 -0.8 15.9994
+ 455 opls_235 76 ASP C 148 0.5 12.011
+ 456 opls_236 76 ASP O 148 -0.5 15.9994
+; residue 77 GLUrtp GLU q -1.0
+ 457 opls_238 77 GLU N 149 -0.5 14.0067
+ 458 opls_241 77 GLU H 149 0.3 1.008
+ 459 opls_224B 77 GLU CA 149 0.14 12.011
+ 460 opls_140 77 GLU HA 149 0.06 1.008
+ 461 opls_136 77 GLU CB 150 -0.12 12.011
+ 462 opls_140 77 GLU HB1 150 0.06 1.008
+ 463 opls_140 77 GLU HB2 150 0.06 1.008
+ 464 opls_274 77 GLU CG 151 -0.22 12.011
+ 465 opls_140 77 GLU HG1 151 0.06 1.008
+ 466 opls_140 77 GLU HG2 151 0.06 1.008
+ 467 opls_271 77 GLU CD 152 0.7 12.011
+ 468 opls_272 77 GLU OE1 152 -0.8 15.9994
+ 469 opls_272 77 GLU OE2 152 -0.8 15.9994
+ 470 opls_235 77 GLU C 153 0.5 12.011
+ 471 opls_236 77 GLU O 153 -0.5 15.9994
+; residue 78 LYSrtp LYSH q +1.0
+ 472 opls_238 78 LYS N 154 -0.5 14.0067
+ 473 opls_241 78 LYS H 154 0.3 1.008
+ 474 opls_224B 78 LYS CA 154 0.14 12.011
+ 475 opls_140 78 LYS HA 154 0.06 1.008
+ 476 opls_136 78 LYS CB 155 -0.12 12.011
+ 477 opls_140 78 LYS HB1 155 0.06 1.008
+ 478 opls_140 78 LYS HB2 155 0.06 1.008
+ 479 opls_136 78 LYS CG 156 -0.12 12.011
+ 480 opls_140 78 LYS HG1 156 0.06 1.008
+ 481 opls_140 78 LYS HG2 156 0.06 1.008
+ 482 opls_136 78 LYS CD 157 -0.12 12.011
+ 483 opls_140 78 LYS HD1 157 0.06 1.008
+ 484 opls_140 78 LYS HD2 157 0.06 1.008
+ 485 opls_292 78 LYS CE 158 0.19 12.011
+ 486 opls_140 78 LYS HE1 158 0.06 1.008
+ 487 opls_140 78 LYS HE2 158 0.06 1.008
+ 488 opls_287 78 LYS NZ 159 -0.3 14.0067
+ 489 opls_290 78 LYS HZ1 159 0.33 1.008
+ 490 opls_290 78 LYS HZ2 159 0.33 1.008
+ 491 opls_290 78 LYS HZ3 159 0.33 1.008
+ 492 opls_235 78 LYS C 160 0.5 12.011
+ 493 opls_236 78 LYS O 160 -0.5 15.9994
+; residue 79 VALrtp VAL q 0.0
+ 494 opls_238 79 VAL N 161 -0.5 14.0067
+ 495 opls_241 79 VAL H 161 0.3 1.008
+ 496 opls_224B 79 VAL CA 161 0.14 12.011
+ 497 opls_140 79 VAL HA 161 0.06 1.008
+ 498 opls_137 79 VAL CB 162 -0.06 12.011
+ 499 opls_140 79 VAL HB 162 0.06 1.008
+ 500 opls_135 79 VAL CG1 163 -0.18 12.011
+ 501 opls_140 79 VAL HG11 163 0.06 1.008
+ 502 opls_140 79 VAL HG12 163 0.06 1.008
+ 503 opls_140 79 VAL HG13 163 0.06 1.008
+ 504 opls_135 79 VAL CG2 164 -0.18 12.011
+ 505 opls_140 79 VAL HG21 164 0.06 1.008
+ 506 opls_140 79 VAL HG22 164 0.06 1.008
+ 507 opls_140 79 VAL HG23 164 0.06 1.008
+ 508 opls_235 79 VAL C 165 0.5 12.011
+ 509 opls_236 79 VAL O 165 -0.5 15.9994
+; residue 80 VALrtp VAL q 0.0
+ 510 opls_238 80 VAL N 166 -0.5 14.0067
+ 511 opls_241 80 VAL H 166 0.3 1.008
+ 512 opls_224B 80 VAL CA 166 0.14 12.011
+ 513 opls_140 80 VAL HA 166 0.06 1.008
+ 514 opls_137 80 VAL CB 167 -0.06 12.011
+ 515 opls_140 80 VAL HB 167 0.06 1.008
+ 516 opls_135 80 VAL CG1 168 -0.18 12.011
+ 517 opls_140 80 VAL HG11 168 0.06 1.008
+ 518 opls_140 80 VAL HG12 168 0.06 1.008
+ 519 opls_140 80 VAL HG13 168 0.06 1.008
+ 520 opls_135 80 VAL CG2 169 -0.18 12.011
+ 521 opls_140 80 VAL HG21 169 0.06 1.008
+ 522 opls_140 80 VAL HG22 169 0.06 1.008
+ 523 opls_140 80 VAL HG23 169 0.06 1.008
+ 524 opls_235 80 VAL C 170 0.5 12.011
+ 525 opls_236 80 VAL O 170 -0.5 15.9994
+; residue 81 LYSrtp LYSH q +1.0
+ 526 opls_238 81 LYS N 171 -0.5 14.0067
+ 527 opls_241 81 LYS H 171 0.3 1.008
+ 528 opls_224B 81 LYS CA 171 0.14 12.011
+ 529 opls_140 81 LYS HA 171 0.06 1.008
+ 530 opls_136 81 LYS CB 172 -0.12 12.011
+ 531 opls_140 81 LYS HB1 172 0.06 1.008
+ 532 opls_140 81 LYS HB2 172 0.06 1.008
+ 533 opls_136 81 LYS CG 173 -0.12 12.011
+ 534 opls_140 81 LYS HG1 173 0.06 1.008
+ 535 opls_140 81 LYS HG2 173 0.06 1.008
+ 536 opls_136 81 LYS CD 174 -0.12 12.011
+ 537 opls_140 81 LYS HD1 174 0.06 1.008
+ 538 opls_140 81 LYS HD2 174 0.06 1.008
+ 539 opls_292 81 LYS CE 175 0.19 12.011
+ 540 opls_140 81 LYS HE1 175 0.06 1.008
+ 541 opls_140 81 LYS HE2 175 0.06 1.008
+ 542 opls_287 81 LYS NZ 176 -0.3 14.0067
+ 543 opls_290 81 LYS HZ1 176 0.33 1.008
+ 544 opls_290 81 LYS HZ2 176 0.33 1.008
+ 545 opls_290 81 LYS HZ3 176 0.33 1.008
+ 546 opls_235 81 LYS C 177 0.5 12.011
+ 547 opls_236 81 LYS O 177 -0.5 15.9994
+; residue 82 GLYrtp GLY q 0.0
+ 548 opls_238 82 GLY N 178 -0.5 14.0067
+ 549 opls_241 82 GLY H 178 0.3 1.008
+ 550 opls_223B 82 GLY CA 178 0.08 12.011
+ 551 opls_140 82 GLY HA1 178 0.06 1.008
+ 552 opls_140 82 GLY HA2 178 0.06 1.008
+ 553 opls_235 82 GLY C 179 0.5 12.011
+ 554 opls_236 82 GLY O 179 -0.5 15.9994
+; residue 83 LEUrtp LEU q 0.0
+ 555 opls_238 83 LEU N 180 -0.5 14.0067
+ 556 opls_241 83 LEU H 180 0.3 1.008
+ 557 opls_224B 83 LEU CA 180 0.14 12.011
+ 558 opls_140 83 LEU HA 180 0.06 1.008
+ 559 opls_136 83 LEU CB 181 -0.12 12.011
+ 560 opls_140 83 LEU HB1 181 0.06 1.008
+ 561 opls_140 83 LEU HB2 181 0.06 1.008
+ 562 opls_137 83 LEU CG 182 -0.06 12.011
+ 563 opls_140 83 LEU HG 182 0.06 1.008
+ 564 opls_135 83 LEU CD1 183 -0.18 12.011
+ 565 opls_140 83 LEU HD11 183 0.06 1.008
+ 566 opls_140 83 LEU HD12 183 0.06 1.008
+ 567 opls_140 83 LEU HD13 183 0.06 1.008
+ 568 opls_135 83 LEU CD2 184 -0.18 12.011
+ 569 opls_140 83 LEU HD21 184 0.06 1.008
+ 570 opls_140 83 LEU HD22 184 0.06 1.008
+ 571 opls_140 83 LEU HD23 184 0.06 1.008
+ 572 opls_235 83 LEU C 185 0.5 12.011
+ 573 opls_236 83 LEU O 185 -0.5 15.9994
+; residue 84 ILErtp ILE q 0.0
+ 574 opls_238 84 ILE N 186 -0.5 14.0067
+ 575 opls_241 84 ILE H 186 0.3 1.008
+ 576 opls_224B 84 ILE CA 186 0.14 12.011
+ 577 opls_140 84 ILE HA 186 0.06 1.008
+ 578 opls_137 84 ILE CB 187 -0.06 12.011
+ 579 opls_140 84 ILE HB 187 0.06 1.008
+ 580 opls_136 84 ILE CG1 188 -0.12 12.011
+ 581 opls_140 84 ILE HG11 188 0.06 1.008
+ 582 opls_140 84 ILE HG12 188 0.06 1.008
+ 583 opls_135 84 ILE CG2 189 -0.18 12.011
+ 584 opls_140 84 ILE HG21 189 0.06 1.008
+ 585 opls_140 84 ILE HG22 189 0.06 1.008
+ 586 opls_140 84 ILE HG23 189 0.06 1.008
+ 587 opls_135 84 ILE CD 190 -0.18 12.011
+ 588 opls_140 84 ILE HD1 190 0.06 1.008
+ 589 opls_140 84 ILE HD2 190 0.06 1.008
+ 590 opls_140 84 ILE HD3 190 0.06 1.008
+ 591 opls_235 84 ILE C 191 0.5 12.011
+ 592 opls_236 84 ILE O 191 -0.5 15.9994
+; residue 85 GLUrtp GLU q -1.0
+ 593 opls_238 85 GLU N 192 -0.5 14.0067
+ 594 opls_241 85 GLU H 192 0.3 1.008
+ 595 opls_224B 85 GLU CA 192 0.14 12.011
+ 596 opls_140 85 GLU HA 192 0.06 1.008
+ 597 opls_136 85 GLU CB 193 -0.12 12.011
+ 598 opls_140 85 GLU HB1 193 0.06 1.008
+ 599 opls_140 85 GLU HB2 193 0.06 1.008
+ 600 opls_274 85 GLU CG 194 -0.22 12.011
+ 601 opls_140 85 GLU HG1 194 0.06 1.008
+ 602 opls_140 85 GLU HG2 194 0.06 1.008
+ 603 opls_271 85 GLU CD 195 0.7 12.011
+ 604 opls_272 85 GLU OE1 195 -0.8 15.9994
+ 605 opls_272 85 GLU OE2 195 -0.8 15.9994
+ 606 opls_235 85 GLU C 196 0.5 12.011
+ 607 opls_236 85 GLU O 196 -0.5 15.9994
+; residue 86 PHErtp PHE q 0.0
+ 608 opls_238 86 PHE N 197 -0.5 14.0067
+ 609 opls_241 86 PHE H 197 0.3 1.008
+ 610 opls_224B 86 PHE CA 197 0.14 12.011
+ 611 opls_140 86 PHE HA 197 0.06 1.008
+ 612 opls_149 86 PHE CB 198 -0.005 12.011
+ 613 opls_140 86 PHE HB1 198 0.06 1.008
+ 614 opls_140 86 PHE HB2 198 0.06 1.008
+ 615 opls_145 86 PHE CG 198 -0.115 12.011
+ 616 opls_145 86 PHE CD1 199 -0.115 12.011
+ 617 opls_146 86 PHE HD1 199 0.115 1.008
+ 618 opls_145 86 PHE CD2 200 -0.115 12.011
+ 619 opls_146 86 PHE HD2 200 0.115 1.008
+ 620 opls_145 86 PHE CE1 201 -0.115 12.011
+ 621 opls_146 86 PHE HE1 201 0.115 1.008
+ 622 opls_145 86 PHE CE2 202 -0.115 12.011
+ 623 opls_146 86 PHE HE2 202 0.115 1.008
+ 624 opls_145 86 PHE CZ 203 -0.115 12.011
+ 625 opls_146 86 PHE HZ 203 0.115 1.008
+ 626 opls_235 86 PHE C 204 0.5 12.011
+ 627 opls_236 86 PHE O 204 -0.5 15.9994
+; residue 87 PHErtp PHE q -1.0
+ 628 opls_238 87 PHE N 205 -0.5 14.0067
+ 629 opls_241 87 PHE H 205 0.3 1.008
+ 630 opls_283 87 PHE CA 205 0.04 12.011
+ 631 opls_140 87 PHE HA 205 0.06 1.008
+ 632 opls_149 87 PHE CB 206 -0.005 12.011
+ 633 opls_140 87 PHE HB1 206 0.06 1.008
+ 634 opls_140 87 PHE HB2 206 0.06 1.008
+ 635 opls_145 87 PHE CG 206 -0.115 12.011
+ 636 opls_145 87 PHE CD1 207 -0.115 12.011
+ 637 opls_146 87 PHE HD1 207 0.115 1.008
+ 638 opls_145 87 PHE CD2 208 -0.115 12.011
+ 639 opls_146 87 PHE HD2 208 0.115 1.008
+ 640 opls_145 87 PHE CE1 209 -0.115 12.011
+ 641 opls_146 87 PHE HE1 209 0.115 1.008
+ 642 opls_145 87 PHE CE2 210 -0.115 12.011
+ 643 opls_146 87 PHE HE2 210 0.115 1.008
+ 644 opls_145 87 PHE CZ 211 -0.115 12.011
+ 645 opls_146 87 PHE HZ 211 0.115 1.008
+ 646 opls_271 87 PHE C 212 0.7 12.011
+ 647 opls_272 87 PHE O1 212 -0.8 15.9994
+ 648 opls_272 87 PHE O2 212 -0.8 15.9994
+
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+
+[ pairs ]
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+ 647 646 648 1
+
+[ dihedrals ]
+; ai aj ak al funct c0 c1 c2 c3 c4 c5
+; parameters for types H3 N3 CT_2 HC at LINE(2621)
+2 1 5 6 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types H3 N3 CT_2 CT at LINE(2522)
+2 1 5 7 3 0.72592 2.17777 0 -2.9037 0 0
+; parameters for types H3 N3 CT_2 C at LINE(2201)
+2 1 5 13 3 0.72592 2.17777 0 -2.9037 0 0
+; parameters for types H3 N3 CT_2 HC at LINE(2621)
+3 1 5 6 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types H3 N3 CT_2 CT at LINE(2522)
+3 1 5 7 3 0.72592 2.17777 0 -2.9037 0 0
+; parameters for types H3 N3 CT_2 C at LINE(2201)
+3 1 5 13 3 0.72592 2.17777 0 -2.9037 0 0
+; parameters for types H3 N3 CT_2 HC at LINE(2621)
+4 1 5 6 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types H3 N3 CT_2 CT at LINE(2522)
+4 1 5 7 3 0.72592 2.17777 0 -2.9037 0 0
+; parameters for types H3 N3 CT_2 C at LINE(2201)
+4 1 5 13 3 0.72592 2.17777 0 -2.9037 0 0
+1 5 7 10 3 -6.01868 7.57513 -4.00827 2.45182 0 0
+13 5 7 10 3 8.67552 4.30743 -12.98295 0 0 0
+; parameters for types N3 CT_2 CT HC at LINE(2685)
+1 5 7 8 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N3 CT_2 CT HC at LINE(2685)
+1 5 7 9 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+6 5 7 8 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+6 5 7 9 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT C_3 at LINE(2170)
+6 5 7 10 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+13 5 7 8 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+13 5 7 9 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N3 CT_2 C O at LINE(2720)
+1 5 13 14 3 0 0 0 0 0 0
+; parameters for types N3 CT_2 C N at LINE(2706)
+1 5 13 15 3 7.32828497459 -4.67152923418 -7.42000379518 4.7632409837 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+6 5 13 14 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+6 5 13 15 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+7 5 13 14 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+7 5 13 15 3 3.54136753688 -1.2011622892 -0.263312423178 -2.07688575343 0 0
+; parameters for types CT_2 CT C_3 O2 at LINE(2411)
+5 7 10 11 3 2.28446 0 -2.28446 0 0 0
+; parameters for types CT_2 CT C_3 O2 at LINE(2411)
+5 7 10 12 3 2.28446 0 -2.28446 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+8 7 10 11 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+8 7 10 12 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+9 7 10 11 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+9 7 10 12 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+5 13 15 16 3 14.4968203852 0 -14.4968203852 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+5 13 15 17 3 21.4168360464 -3.40231498836 -18.0145210581 0 0 0
+; parameters for types O C N H at LINE(2591)
+14 13 15 16 3 14.4968203852 0 -14.4968203852 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+14 13 15 17 3 18.0145210581 0 -18.0145210581 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+13 15 17 18 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+13 15 17 19 3 11.1033795869 22.4552789232 -2.59462933861 -30.9640291715 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+13 15 17 29 3 -7.32385141507 -20.9212814721 -0.82543402995 29.0705669171 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+16 15 17 18 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+16 15 17 19 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+16 15 17 29 3 0 0 0 0 0 0
+15 17 19 21 3 2.250995 0.391205 -0.801235 -1.84096 0 0
+15 17 19 25 3 2.250995 0.391205 -0.801235 -1.84096 0 0
+29 17 19 21 3 0.211295 1.353525 -1.56482 0 0 0
+29 17 19 25 3 0.211295 1.353525 -1.56482 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+15 17 19 20 3 0.485345 1.45603 0 -1.941375 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+18 17 19 20 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+18 17 19 21 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+18 17 19 25 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+29 17 19 20 3 -0.079495 -0.23849 0 0.31798 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+15 17 29 30 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+15 17 29 31 3 5.18188 -3.30327 -5.246735 3.36812 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+18 17 29 30 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+18 17 29 31 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+19 17 29 30 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+19 17 29 31 3 2.504125 -0.84935 -0.18619 -1.46858 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+17 19 21 22 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+17 19 21 23 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+17 19 21 24 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+20 19 21 22 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+20 19 21 23 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+20 19 21 24 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+25 19 21 22 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+25 19 21 23 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+25 19 21 24 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+17 19 25 26 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+17 19 25 27 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+17 19 25 28 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+20 19 25 26 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+20 19 25 27 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+20 19 25 28 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+21 19 25 26 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+21 19 25 27 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+21 19 25 28 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+17 29 31 32 3 10.2508 0 -10.2508 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+17 29 31 33 3 15.14399 -2.4058 -12.73819 0 0 0
+; parameters for types O C N H at LINE(2591)
+30 29 31 32 3 10.2508 0 -10.2508 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+30 29 31 33 3 12.73819 0 -12.73819 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+29 31 33 34 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+29 31 33 35 3 7.851275 15.87828 -1.83468 -21.894875 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+29 31 33 44 3 -5.178745 -14.79358 -0.58367 20.555995 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+32 31 33 34 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+32 31 33 35 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+32 31 33 44 3 0 0 0 0 0 0
+31 33 35 38 3 4.39634 -5.91722 0.537645 0.98324 0 0
+44 33 35 38 3 -2.88696 1.692425 1.19453 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+31 33 35 36 3 0.485345 1.45603 0 -1.941375 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+31 33 35 37 3 0.485345 1.45603 0 -1.941375 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+34 33 35 36 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+34 33 35 37 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+34 33 35 38 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+44 33 35 36 3 -0.079495 -0.23849 0 0.31798 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+44 33 35 37 3 -0.079495 -0.23849 0 0.31798 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+31 33 44 45 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+31 33 44 46 3 5.18188 -3.30327 -5.246735 3.36812 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+34 33 44 45 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+34 33 44 46 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+35 33 44 45 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+35 33 44 46 3 2.504125 -0.84935 -0.18619 -1.46858 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+33 35 38 39 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+33 35 38 40 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT_2 CT CT C_3 at LINE(3022)
+33 35 38 41 3 -4.54173 4.878545 1.7259 -2.06271 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+36 35 38 39 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+36 35 38 40 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+36 35 38 41 3 -0.23535 -0.70605 0 0.9414 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+37 35 38 39 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+37 35 38 40 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+37 35 38 41 3 -0.23535 -0.70605 0 0.9414 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+35 38 41 42 3 1.71544 0 -1.71544 0 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+35 38 41 43 3 1.71544 0 -1.71544 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+39 38 41 42 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+39 38 41 43 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+40 38 41 42 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+40 38 41 43 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+33 44 46 47 3 10.2508 0 -10.2508 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+33 44 46 48 3 15.14399 -2.4058 -12.73819 0 0 0
+; parameters for types O C N H at LINE(2591)
+45 44 46 47 3 10.2508 0 -10.2508 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+45 44 46 48 3 12.73819 0 -12.73819 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+44 46 48 49 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+44 46 48 50 3 7.851275 15.87828 -1.83468 -21.894875 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+44 46 48 59 3 -5.178745 -14.79358 -0.58367 20.555995 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+47 46 48 49 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+47 46 48 50 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+47 46 48 59 3 0 0 0 0 0 0
+46 48 50 53 3 4.39634 -5.91722 0.537645 0.98324 0 0
+59 48 50 53 3 -2.88696 1.692425 1.19453 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+46 48 50 51 3 0.485345 1.45603 0 -1.941375 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+46 48 50 52 3 0.485345 1.45603 0 -1.941375 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+49 48 50 51 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+49 48 50 52 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+49 48 50 53 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+59 48 50 51 3 -0.079495 -0.23849 0 0.31798 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+59 48 50 52 3 -0.079495 -0.23849 0 0.31798 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+46 48 59 60 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+46 48 59 61 3 7.32828497459 -4.67152923418 -7.42000379518 4.7632409837 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+49 48 59 60 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+49 48 59 61 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+50 48 59 60 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+50 48 59 61 3 3.54136753688 -1.2011622892 -0.263312423178 -2.07688575343 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+48 50 53 54 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+48 50 53 55 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types CT_2 CT CT C_3 at LINE(3022)
+48 50 53 56 3 -4.54173 4.878545 1.7259 -2.06271 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+51 50 53 54 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+51 50 53 55 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+51 50 53 56 3 -0.23535 -0.70605 0 0.9414 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+52 50 53 54 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+52 50 53 55 3 0.3138 0.9414 0 -1.2552 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+52 50 53 56 3 -0.23535 -0.70605 0 0.9414 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+50 53 56 57 3 1.71544 0 -1.71544 0 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+50 53 56 58 3 1.71544 0 -1.71544 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+54 53 56 57 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+54 53 56 58 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+55 53 56 57 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+55 53 56 58 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+48 59 61 62 3 14.4968203852 0 -14.4968203852 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+48 59 61 63 3 21.4168360464 -3.40231498836 -18.0145210581 0 0 0
+; parameters for types O C N H at LINE(2591)
+60 59 61 62 3 14.4968203852 0 -14.4968203852 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+60 59 61 63 3 18.0145210581 0 -18.0145210581 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+59 61 63 64 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+59 61 63 65 3 11.1033795869 22.4552789232 -2.59462933861 -30.9640291715 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+59 61 63 81 3 -7.32385141507 -20.9212814721 -0.82543402995 29.0705669171 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+62 61 63 64 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+62 61 63 65 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+62 61 63 81 3 0 0 0 0 0 0
+61 63 65 68 3 1.27612 1.16734 0.89538 -3.33884 0 0
+81 63 65 68 3 -6.91824 4.67562 2.24262 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+61 63 65 66 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+61 63 65 67 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+64 63 65 66 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+64 63 65 67 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+64 63 65 68 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+81 63 65 66 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+81 63 65 67 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+61 63 81 82 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+61 63 81 83 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+64 63 81 82 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+64 63 81 83 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+65 63 81 82 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+65 63 81 83 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+63 65 68 69 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+63 65 68 70 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+63 65 68 71 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+66 65 68 69 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+66 65 68 70 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+66 65 68 71 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+67 65 68 69 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+67 65 68 70 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+67 65 68 71 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+65 68 71 72 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+65 68 71 73 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT CT at LINE(2425)
+65 68 71 74 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+69 68 71 72 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+69 68 71 73 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+69 68 71 74 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+70 68 71 72 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+70 68 71 73 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+70 68 71 74 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+68 71 74 75 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+68 71 74 76 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT N3 at LINE(2430)
+68 71 74 77 3 5.77183 -2.67148 0.95814 -4.05848 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+72 71 74 75 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+72 71 74 76 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+72 71 74 77 3 0.80333 2.40999 0 -3.21331 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+73 71 74 75 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+73 71 74 76 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+73 71 74 77 3 0.80333 2.40999 0 -3.21331 0 0
+71 74 77 78 3 0.72592 2.17777 0 -2.9037 0 0
+71 74 77 79 3 0.72592 2.17777 0 -2.9037 0 0
+71 74 77 80 3 0.72592 2.17777 0 -2.9037 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+75 74 77 78 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+75 74 77 79 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+75 74 77 80 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+76 74 77 78 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+76 74 77 79 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+76 74 77 80 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+63 81 83 84 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+63 81 83 85 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+82 81 83 84 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+82 81 83 85 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+81 83 85 86 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+81 83 85 87 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+81 83 85 93 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+84 83 85 86 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+84 83 85 87 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+84 83 85 93 3 0 0 0 0 0 0
+83 85 87 90 3 -6.01868 7.57513 -4.00827 2.45182 0 0
+93 85 87 90 3 8.67552 4.30743 -12.98295 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+83 85 87 88 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+83 85 87 89 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+86 85 87 88 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+86 85 87 89 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT C_3 at LINE(2170)
+86 85 87 90 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+93 85 87 88 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+93 85 87 89 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+83 85 93 94 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+83 85 93 95 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+86 85 93 94 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+86 85 93 95 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+87 85 93 94 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+87 85 93 95 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT C_3 O2 at LINE(2411)
+85 87 90 91 3 2.28446 0 -2.28446 0 0 0
+; parameters for types CT_2 CT C_3 O2 at LINE(2411)
+85 87 90 92 3 2.28446 0 -2.28446 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+88 87 90 91 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+88 87 90 92 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+89 87 90 91 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+89 87 90 92 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+85 93 95 96 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+85 93 95 97 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+94 93 95 96 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+94 93 95 97 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+93 95 97 98 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+93 95 97 99 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+93 95 97 112 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+96 95 97 98 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+96 95 97 99 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+96 95 97 112 3 0 0 0 0 0 0
+95 97 99 102 3 2.57316 3.49782 -1.10039 -4.97059 0 0
+112 97 99 102 3 -0.82216 1.12759 -0.30544 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+95 97 99 100 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+95 97 99 101 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+98 97 99 100 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+98 97 99 101 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+98 97 99 102 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+112 97 99 100 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+112 97 99 101 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+95 97 112 113 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+95 97 112 114 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+98 97 112 113 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+98 97 112 114 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+99 97 112 113 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+99 97 112 114 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+97 99 102 103 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+97 99 102 104 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+97 99 102 108 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+100 99 102 103 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+100 99 102 104 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+100 99 102 108 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+101 99 102 103 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+101 99 102 104 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+101 99 102 108 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+99 102 104 105 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+99 102 104 106 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+99 102 104 107 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+103 102 104 105 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+103 102 104 106 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+103 102 104 107 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+108 102 104 105 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+108 102 104 106 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+108 102 104 107 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+99 102 108 109 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+99 102 108 110 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+99 102 108 111 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+103 102 108 109 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+103 102 108 110 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+103 102 108 111 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+104 102 108 109 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+104 102 108 110 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+104 102 108 111 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+97 112 114 115 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+97 112 114 116 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+113 112 114 115 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+113 112 114 116 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+112 114 116 117 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+112 114 116 118 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+112 114 116 127 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+115 114 116 117 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+115 114 116 118 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+115 114 116 127 3 0 0 0 0 0 0
+114 116 118 121 3 8.79268 -11.83444 1.07529 1.96648 0 0
+127 116 118 121 3 -5.77392 3.38485 2.38906 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+114 116 118 119 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+114 116 118 120 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+117 116 118 119 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+117 116 118 120 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+117 116 118 121 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+127 116 118 119 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+127 116 118 120 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+114 116 127 128 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+114 116 127 129 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+117 116 127 128 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+117 116 127 129 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+118 116 127 128 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+118 116 127 129 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+116 118 121 122 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+116 118 121 123 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT C_3 at LINE(3022)
+116 118 121 124 3 -9.08346 9.75709 3.4518 -4.12542 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+119 118 121 122 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+119 118 121 123 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+119 118 121 124 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+120 118 121 122 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+120 118 121 123 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+120 118 121 124 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+118 121 124 125 3 3.43088 0 -3.43088 0 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+118 121 124 126 3 3.43088 0 -3.43088 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+122 121 124 125 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+122 121 124 126 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+123 121 124 125 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+123 121 124 126 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+116 127 129 130 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+116 127 129 131 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+128 127 129 130 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+128 127 129 131 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+127 129 131 132 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+127 129 131 133 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+127 129 131 149 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+130 129 131 132 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+130 129 131 133 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+130 129 131 149 3 0 0 0 0 0 0
+129 131 133 136 3 1.27612 1.16734 0.89538 -3.33884 0 0
+149 131 133 136 3 -6.91824 4.67562 2.24262 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+129 131 133 134 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+129 131 133 135 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+132 131 133 134 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+132 131 133 135 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+132 131 133 136 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+149 131 133 134 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+149 131 133 135 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+129 131 149 150 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+129 131 149 151 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+132 131 149 150 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+132 131 149 151 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+133 131 149 150 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+133 131 149 151 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+131 133 136 137 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+131 133 136 138 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+131 133 136 139 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+134 133 136 137 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+134 133 136 138 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+134 133 136 139 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+135 133 136 137 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+135 133 136 138 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+135 133 136 139 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+133 136 139 140 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+133 136 139 141 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT CT at LINE(2425)
+133 136 139 142 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+137 136 139 140 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+137 136 139 141 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+137 136 139 142 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+138 136 139 140 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+138 136 139 141 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+138 136 139 142 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+136 139 142 143 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+136 139 142 144 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT N3 at LINE(2430)
+136 139 142 145 3 5.77183 -2.67148 0.95814 -4.05848 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+140 139 142 143 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+140 139 142 144 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+140 139 142 145 3 0.80333 2.40999 0 -3.21331 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+141 139 142 143 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+141 139 142 144 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+141 139 142 145 3 0.80333 2.40999 0 -3.21331 0 0
+139 142 145 146 3 0.72592 2.17777 0 -2.9037 0 0
+139 142 145 147 3 0.72592 2.17777 0 -2.9037 0 0
+139 142 145 148 3 0.72592 2.17777 0 -2.9037 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+143 142 145 146 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+143 142 145 147 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+143 142 145 148 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+144 142 145 146 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+144 142 145 147 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+144 142 145 148 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+131 149 151 152 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+131 149 151 153 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+150 149 151 152 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+150 149 151 153 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+149 151 153 154 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+149 151 153 155 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+149 151 153 171 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+152 151 153 154 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+152 151 153 155 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+152 151 153 171 3 0 0 0 0 0 0
+151 153 155 158 3 1.27612 1.16734 0.89538 -3.33884 0 0
+171 153 155 158 3 -6.91824 4.67562 2.24262 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+151 153 155 156 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+151 153 155 157 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+154 153 155 156 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+154 153 155 157 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+154 153 155 158 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+171 153 155 156 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+171 153 155 157 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+151 153 171 172 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+151 153 171 173 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+154 153 171 172 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+154 153 171 173 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+155 153 171 172 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+155 153 171 173 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+153 155 158 159 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+153 155 158 160 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+153 155 158 161 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+156 155 158 159 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+156 155 158 160 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+156 155 158 161 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+157 155 158 159 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+157 155 158 160 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+157 155 158 161 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+155 158 161 162 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+155 158 161 163 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT CT at LINE(2425)
+155 158 161 164 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+159 158 161 162 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+159 158 161 163 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+159 158 161 164 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+160 158 161 162 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+160 158 161 163 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+160 158 161 164 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+158 161 164 165 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+158 161 164 166 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT N3 at LINE(2430)
+158 161 164 167 3 5.77183 -2.67148 0.95814 -4.05848 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+162 161 164 165 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+162 161 164 166 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+162 161 164 167 3 0.80333 2.40999 0 -3.21331 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+163 161 164 165 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+163 161 164 166 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+163 161 164 167 3 0.80333 2.40999 0 -3.21331 0 0
+161 164 167 168 3 0.72592 2.17777 0 -2.9037 0 0
+161 164 167 169 3 0.72592 2.17777 0 -2.9037 0 0
+161 164 167 170 3 0.72592 2.17777 0 -2.9037 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+165 164 167 168 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+165 164 167 169 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+165 164 167 170 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+166 164 167 168 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+166 164 167 169 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+166 164 167 170 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+153 171 173 174 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+153 171 173 175 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+172 171 173 174 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+172 171 173 175 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+171 173 175 176 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+171 173 175 177 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+171 173 175 187 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+174 173 175 176 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+174 173 175 177 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+174 173 175 187 3 0 0 0 0 0 0
+173 175 177 179 3 4.50199 0.78241 -1.60247 -3.68192 0 0
+173 175 177 183 3 4.50199 0.78241 -1.60247 -3.68192 0 0
+187 175 177 179 3 0.42259 2.70705 -3.12964 0 0 0
+187 175 177 183 3 0.42259 2.70705 -3.12964 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+173 175 177 178 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+176 175 177 178 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+176 175 177 179 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+176 175 177 183 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+187 175 177 178 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+173 175 187 188 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+173 175 187 189 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+176 175 187 188 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+176 175 187 189 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+177 175 187 188 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+177 175 187 189 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+175 177 179 180 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+175 177 179 181 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+175 177 179 182 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+178 177 179 180 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+178 177 179 181 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+178 177 179 182 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+183 177 179 180 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+183 177 179 181 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+183 177 179 182 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+175 177 183 184 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+175 177 183 185 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+175 177 183 186 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+178 177 183 184 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+178 177 183 185 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+178 177 183 186 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+179 177 183 184 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+179 177 183 185 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+179 177 183 186 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+175 187 189 190 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+175 187 189 191 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+188 187 189 190 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+188 187 189 191 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+187 189 191 192 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+187 189 191 193 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+187 189 191 209 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+190 189 191 192 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+190 189 191 193 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+190 189 191 209 3 0 0 0 0 0 0
+189 191 193 196 3 1.27612 1.16734 0.89538 -3.33884 0 0
+209 191 193 196 3 -6.91824 4.67562 2.24262 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+189 191 193 194 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+189 191 193 195 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+192 191 193 194 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+192 191 193 195 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+192 191 193 196 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+209 191 193 194 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+209 191 193 195 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+189 191 209 210 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+189 191 209 211 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+192 191 209 210 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+192 191 209 211 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+193 191 209 210 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+193 191 209 211 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+191 193 196 197 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+191 193 196 198 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+191 193 196 199 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+194 193 196 197 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+194 193 196 198 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+194 193 196 199 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+195 193 196 197 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+195 193 196 198 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+195 193 196 199 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+193 196 199 200 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+193 196 199 201 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT CT at LINE(2425)
+193 196 199 202 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+197 196 199 200 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+197 196 199 201 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+197 196 199 202 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+198 196 199 200 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+198 196 199 201 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+198 196 199 202 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+196 199 202 203 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+196 199 202 204 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT N3 at LINE(2430)
+196 199 202 205 3 5.77183 -2.67148 0.95814 -4.05848 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+200 199 202 203 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+200 199 202 204 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+200 199 202 205 3 0.80333 2.40999 0 -3.21331 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+201 199 202 203 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+201 199 202 204 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+201 199 202 205 3 0.80333 2.40999 0 -3.21331 0 0
+199 202 205 206 3 0.72592 2.17777 0 -2.9037 0 0
+199 202 205 207 3 0.72592 2.17777 0 -2.9037 0 0
+199 202 205 208 3 0.72592 2.17777 0 -2.9037 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+203 202 205 206 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+203 202 205 207 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+203 202 205 208 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+204 202 205 206 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+204 202 205 207 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+204 202 205 208 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+191 209 211 212 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+191 209 211 213 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+210 209 211 212 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+210 209 211 213 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+209 211 213 214 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+209 211 213 215 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+209 211 213 224 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+212 211 213 214 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+212 211 213 215 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+212 211 213 224 3 0 0 0 0 0 0
+211 213 215 218 3 8.79268 -11.83444 1.07529 1.96648 0 0
+224 213 215 218 3 -5.77392 3.38485 2.38906 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+211 213 215 216 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+211 213 215 217 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+214 213 215 216 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+214 213 215 217 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+214 213 215 218 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+224 213 215 216 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+224 213 215 217 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+211 213 224 225 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+211 213 224 226 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+214 213 224 225 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+214 213 224 226 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+215 213 224 225 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+215 213 224 226 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+213 215 218 219 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+213 215 218 220 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT C_3 at LINE(3022)
+213 215 218 221 3 -9.08346 9.75709 3.4518 -4.12542 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+216 215 218 219 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+216 215 218 220 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+216 215 218 221 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+217 215 218 219 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+217 215 218 220 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+217 215 218 221 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+215 218 221 222 3 3.43088 0 -3.43088 0 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+215 218 221 223 3 3.43088 0 -3.43088 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+219 218 221 222 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+219 218 221 223 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+220 218 221 222 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+220 218 221 223 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+213 224 226 227 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+213 224 226 228 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+225 224 226 227 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+225 224 226 228 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+224 226 228 229 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+224 226 228 230 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+224 226 228 243 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+227 226 228 229 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+227 226 228 230 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+227 226 228 243 3 0 0 0 0 0 0
+226 228 230 233 3 2.57316 3.49782 -1.10039 -4.97059 0 0
+243 228 230 233 3 -0.82216 1.12759 -0.30544 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+226 228 230 231 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+226 228 230 232 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+229 228 230 231 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+229 228 230 232 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+229 228 230 233 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+243 228 230 231 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+243 228 230 232 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+226 228 243 244 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+226 228 243 245 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+229 228 243 244 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+229 228 243 245 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+230 228 243 244 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+230 228 243 245 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+228 230 233 234 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+228 230 233 235 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+228 230 233 239 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+231 230 233 234 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+231 230 233 235 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+231 230 233 239 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+232 230 233 234 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+232 230 233 235 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+232 230 233 239 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+230 233 235 236 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+230 233 235 237 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+230 233 235 238 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+234 233 235 236 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+234 233 235 237 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+234 233 235 238 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+239 233 235 236 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+239 233 235 237 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+239 233 235 238 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+230 233 239 240 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+230 233 239 241 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+230 233 239 242 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+234 233 239 240 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+234 233 239 241 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+234 233 239 242 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+235 233 239 240 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+235 233 239 241 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+235 233 239 242 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+228 243 245 246 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+228 243 245 247 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+244 243 245 246 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+244 243 245 247 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+243 245 247 248 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+243 245 247 249 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+243 245 247 265 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+246 245 247 248 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+246 245 247 249 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+246 245 247 265 3 0 0 0 0 0 0
+245 247 249 252 3 1.27612 1.16734 0.89538 -3.33884 0 0
+265 247 249 252 3 -6.91824 4.67562 2.24262 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+245 247 249 250 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+245 247 249 251 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+248 247 249 250 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+248 247 249 251 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+248 247 249 252 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+265 247 249 250 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+265 247 249 251 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+245 247 265 266 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+245 247 265 267 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+248 247 265 266 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+248 247 265 267 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+249 247 265 266 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+249 247 265 267 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+247 249 252 253 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+247 249 252 254 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+247 249 252 255 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+250 249 252 253 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+250 249 252 254 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+250 249 252 255 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+251 249 252 253 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+251 249 252 254 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+251 249 252 255 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+249 252 255 256 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+249 252 255 257 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT CT at LINE(2425)
+249 252 255 258 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+253 252 255 256 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+253 252 255 257 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+253 252 255 258 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+254 252 255 256 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+254 252 255 257 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+254 252 255 258 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+252 255 258 259 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+252 255 258 260 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT N3 at LINE(2430)
+252 255 258 261 3 5.77183 -2.67148 0.95814 -4.05848 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+256 255 258 259 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+256 255 258 260 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+256 255 258 261 3 0.80333 2.40999 0 -3.21331 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+257 255 258 259 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+257 255 258 260 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+257 255 258 261 3 0.80333 2.40999 0 -3.21331 0 0
+255 258 261 262 3 0.72592 2.17777 0 -2.9037 0 0
+255 258 261 263 3 0.72592 2.17777 0 -2.9037 0 0
+255 258 261 264 3 0.72592 2.17777 0 -2.9037 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+259 258 261 262 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+259 258 261 263 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+259 258 261 264 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+260 258 261 262 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+260 258 261 263 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+260 258 261 264 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+247 265 267 268 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+247 265 267 269 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+266 265 267 268 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+266 265 267 269 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+265 267 269 270 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+265 267 269 271 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+265 267 269 280 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+268 267 269 270 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+268 267 269 271 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+268 267 269 280 3 0 0 0 0 0 0
+267 269 271 274 3 8.79268 -11.83444 1.07529 1.96648 0 0
+280 269 271 274 3 -5.77392 3.38485 2.38906 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+267 269 271 272 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+267 269 271 273 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+270 269 271 272 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+270 269 271 273 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+270 269 271 274 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+280 269 271 272 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+280 269 271 273 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+267 269 280 281 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+267 269 280 282 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+270 269 280 281 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+270 269 280 282 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+271 269 280 281 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+271 269 280 282 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+269 271 274 275 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+269 271 274 276 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT C_3 at LINE(3022)
+269 271 274 277 3 -9.08346 9.75709 3.4518 -4.12542 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+272 271 274 275 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+272 271 274 276 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+272 271 274 277 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+273 271 274 275 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+273 271 274 276 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+273 271 274 277 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+271 274 277 278 3 3.43088 0 -3.43088 0 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+271 274 277 279 3 3.43088 0 -3.43088 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+275 274 277 278 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+275 274 277 279 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+276 274 277 278 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+276 274 277 279 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+269 280 282 283 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+269 280 282 284 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+281 280 282 283 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+281 280 282 284 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+280 282 284 285 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+280 282 284 286 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+280 282 284 302 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+283 282 284 285 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+283 282 284 286 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+283 282 284 302 3 0 0 0 0 0 0
+282 284 286 289 3 1.27612 1.16734 0.89538 -3.33884 0 0
+302 284 286 289 3 -6.91824 4.67562 2.24262 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+282 284 286 287 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+282 284 286 288 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+285 284 286 287 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+285 284 286 288 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+285 284 286 289 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+302 284 286 287 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+302 284 286 288 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+282 284 302 303 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+282 284 302 304 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+285 284 302 303 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+285 284 302 304 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+286 284 302 303 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+286 284 302 304 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+284 286 289 290 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+284 286 289 291 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+284 286 289 292 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+287 286 289 290 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+287 286 289 291 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+287 286 289 292 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+288 286 289 290 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+288 286 289 291 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+288 286 289 292 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+286 289 292 293 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+286 289 292 294 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT CT at LINE(2425)
+286 289 292 295 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+290 289 292 293 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+290 289 292 294 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+290 289 292 295 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+291 289 292 293 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+291 289 292 294 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+291 289 292 295 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+289 292 295 296 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+289 292 295 297 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT N3 at LINE(2430)
+289 292 295 298 3 5.77183 -2.67148 0.95814 -4.05848 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+293 292 295 296 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+293 292 295 297 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+293 292 295 298 3 0.80333 2.40999 0 -3.21331 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+294 292 295 296 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+294 292 295 297 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+294 292 295 298 3 0.80333 2.40999 0 -3.21331 0 0
+292 295 298 299 3 0.72592 2.17777 0 -2.9037 0 0
+292 295 298 300 3 0.72592 2.17777 0 -2.9037 0 0
+292 295 298 301 3 0.72592 2.17777 0 -2.9037 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+296 295 298 299 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+296 295 298 300 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+296 295 298 301 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+297 295 298 299 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+297 295 298 300 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+297 295 298 301 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+284 302 304 305 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+284 302 304 306 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+303 302 304 305 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+303 302 304 306 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+302 304 306 307 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+302 304 306 308 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+302 304 306 321 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+305 304 306 307 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+305 304 306 308 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+305 304 306 321 3 0 0 0 0 0 0
+304 306 308 310 3 10.62108 -2.26146 -3.99154 -4.3681 0 0
+304 306 308 313 3 10.62108 -2.26146 -3.99154 -4.3681 0 0
+321 306 308 310 3 6.75716 -1.41838 -5.33879 0 0 0
+321 306 308 313 3 6.75716 -1.41838 -5.33879 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+304 306 308 309 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+307 306 308 309 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+307 306 308 310 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+307 306 308 313 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+321 306 308 309 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+304 306 321 322 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+304 306 321 323 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+307 306 321 322 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+307 306 321 323 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+308 306 321 322 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+308 306 321 323 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+306 308 310 311 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+306 308 310 312 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+306 308 310 317 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+309 308 310 311 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+309 308 310 312 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+309 308 310 317 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+313 308 310 311 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+313 308 310 312 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT CT at LINE(2425)
+313 308 310 317 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+306 308 313 314 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+306 308 313 315 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+306 308 313 316 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+309 308 313 314 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+309 308 313 315 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+309 308 313 316 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+310 308 313 314 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+310 308 313 315 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+310 308 313 316 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+308 310 317 318 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+308 310 317 319 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+308 310 317 320 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+311 310 317 318 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+311 310 317 319 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+311 310 317 320 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+312 310 317 318 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+312 310 317 319 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+312 310 317 320 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+306 321 323 324 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+306 321 323 325 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+322 321 323 324 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+322 321 323 325 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+321 323 325 326 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+321 323 325 327 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+321 323 325 336 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+324 323 325 326 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+324 323 325 327 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+324 323 325 336 3 0 0 0 0 0 0
+323 325 327 330 3 8.79268 -11.83444 1.07529 1.96648 0 0
+336 325 327 330 3 -5.77392 3.38485 2.38906 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+323 325 327 328 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+323 325 327 329 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+326 325 327 328 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+326 325 327 329 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+326 325 327 330 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+336 325 327 328 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+336 325 327 329 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+323 325 336 337 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+323 325 336 338 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+326 325 336 337 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+326 325 336 338 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+327 325 336 337 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+327 325 336 338 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+325 327 330 331 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+325 327 330 332 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT C_3 at LINE(3022)
+325 327 330 333 3 -9.08346 9.75709 3.4518 -4.12542 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+328 327 330 331 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+328 327 330 332 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+328 327 330 333 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+329 327 330 331 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+329 327 330 332 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+329 327 330 333 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+327 330 333 334 3 3.43088 0 -3.43088 0 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+327 330 333 335 3 3.43088 0 -3.43088 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+331 330 333 334 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+331 330 333 335 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+332 330 333 334 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+332 330 333 335 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+325 336 338 339 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+325 336 338 340 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+337 336 338 339 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+337 336 338 340 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+336 338 340 341 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+336 338 340 342 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+336 338 340 358 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+339 338 340 341 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+339 338 340 342 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+339 338 340 358 3 0 0 0 0 0 0
+338 340 342 345 3 1.27612 1.16734 0.89538 -3.33884 0 0
+358 340 342 345 3 -6.91824 4.67562 2.24262 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+338 340 342 343 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+338 340 342 344 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+341 340 342 343 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+341 340 342 344 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+341 340 342 345 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+358 340 342 343 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+358 340 342 344 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+338 340 358 359 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+338 340 358 360 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+341 340 358 359 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+341 340 358 360 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+342 340 358 359 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+342 340 358 360 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+340 342 345 346 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+340 342 345 347 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+340 342 345 348 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+343 342 345 346 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+343 342 345 347 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+343 342 345 348 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+344 342 345 346 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+344 342 345 347 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+344 342 345 348 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+342 345 348 349 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+342 345 348 350 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT CT at LINE(2425)
+342 345 348 351 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+346 345 348 349 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+346 345 348 350 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+346 345 348 351 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+347 345 348 349 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+347 345 348 350 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+347 345 348 351 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+345 348 351 352 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+345 348 351 353 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT N3 at LINE(2430)
+345 348 351 354 3 5.77183 -2.67148 0.95814 -4.05848 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+349 348 351 352 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+349 348 351 353 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+349 348 351 354 3 0.80333 2.40999 0 -3.21331 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+350 348 351 352 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+350 348 351 353 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+350 348 351 354 3 0.80333 2.40999 0 -3.21331 0 0
+348 351 354 355 3 0.72592 2.17777 0 -2.9037 0 0
+348 351 354 356 3 0.72592 2.17777 0 -2.9037 0 0
+348 351 354 357 3 0.72592 2.17777 0 -2.9037 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+352 351 354 355 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+352 351 354 356 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+352 351 354 357 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+353 351 354 355 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+353 351 354 356 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+353 351 354 357 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+340 358 360 361 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+340 358 360 362 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+359 358 360 361 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+359 358 360 362 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+358 360 362 363 3 0 0 0 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+358 360 362 364 3 0 0 0 0 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+358 360 362 365 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+361 360 362 363 3 0 0 0 0 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+361 360 362 364 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+361 360 362 365 3 0 0 0 0 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+360 362 365 366 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+360 362 365 367 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+363 362 365 366 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+363 362 365 367 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+364 362 365 366 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+364 362 365 367 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+362 365 367 368 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+362 365 367 369 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+366 365 367 368 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+366 365 367 369 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+365 367 369 370 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+365 367 369 371 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+365 367 369 380 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+368 367 369 370 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+368 367 369 371 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+368 367 369 380 3 0 0 0 0 0 0
+367 369 371 374 3 8.79268 -11.83444 1.07529 1.96648 0 0
+380 369 371 374 3 -5.77392 3.38485 2.38906 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+367 369 371 372 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+367 369 371 373 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+370 369 371 372 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+370 369 371 373 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+370 369 371 374 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+380 369 371 372 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+380 369 371 373 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+367 369 380 381 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+367 369 380 382 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+370 369 380 381 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+370 369 380 382 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+371 369 380 381 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+371 369 380 382 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+369 371 374 375 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+369 371 374 376 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT C_3 at LINE(3022)
+369 371 374 377 3 -9.08346 9.75709 3.4518 -4.12542 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+372 371 374 375 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+372 371 374 376 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+372 371 374 377 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+373 371 374 375 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+373 371 374 376 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+373 371 374 377 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+371 374 377 378 3 3.43088 0 -3.43088 0 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+371 374 377 379 3 3.43088 0 -3.43088 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+375 374 377 378 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+375 374 377 379 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+376 374 377 378 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+376 374 377 379 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+369 380 382 383 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+369 380 382 384 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+381 380 382 383 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+381 380 382 384 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+380 382 384 385 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+380 382 384 386 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+380 382 384 401 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+383 382 384 385 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+383 382 384 386 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+383 382 384 401 3 0 0 0 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+382 384 386 387 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+382 384 386 388 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT CA at LINE(2276)
+382 384 386 389 3 -0.76567 2.70705 4.02501 -5.96639 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+385 384 386 387 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+385 384 386 388 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CA at LINE(2263)
+385 384 386 389 3 0.9665 2.89951 0 -3.86601 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+401 384 386 387 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+401 384 386 388 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT CA at LINE(2192)
+401 384 386 389 3 -4.23421 7.22159 1.9079 -4.89528 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+382 384 401 402 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+382 384 401 403 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+385 384 401 402 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+385 384 401 403 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+386 384 401 402 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+386 384 401 403 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CA CA at LINE(2741)
+384 386 389 390 3 0 0 0 0 0 0
+; parameters for types CT_2 CT CA CA at LINE(2741)
+384 386 389 392 3 0 0 0 0 0 0
+; parameters for types HC CT CA CA at LINE(2237)
+387 386 389 390 3 0 0 0 0 0 0
+; parameters for types HC CT CA CA at LINE(2237)
+387 386 389 392 3 0 0 0 0 0 0
+; parameters for types HC CT CA CA at LINE(2237)
+388 386 389 390 3 0 0 0 0 0 0
+; parameters for types HC CT CA CA at LINE(2237)
+388 386 389 392 3 0 0 0 0 0 0
+; parameters for types CT CA CA HA at LINE(2785)
+386 389 390 391 3 30.334 0 -30.334 0 0 0
+; parameters for types CT CA CA CA at LINE(2785)
+386 389 390 394 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+392 389 390 391 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+392 389 390 394 3 30.334 0 -30.334 0 0 0
+; parameters for types CT CA CA HA at LINE(2785)
+386 389 392 393 3 30.334 0 -30.334 0 0 0
+; parameters for types CT CA CA CA at LINE(2785)
+386 389 392 396 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+390 389 392 393 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+390 389 392 396 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+389 390 394 395 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+389 390 394 398 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA HA at LINE(2785)
+391 390 394 395 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA CA at LINE(2785)
+391 390 394 398 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+389 392 396 397 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+389 392 396 398 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA HA at LINE(2785)
+393 392 396 397 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA CA at LINE(2785)
+393 392 396 398 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+390 394 398 396 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA OH at LINE(2785)
+390 394 398 399 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA CA at LINE(2785)
+395 394 398 396 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA OH at LINE(2785)
+395 394 398 399 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+392 396 398 394 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA OH at LINE(2785)
+392 396 398 399 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA CA at LINE(2785)
+397 396 398 394 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA OH at LINE(2785)
+397 396 398 399 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA OH HO at LINE(2243)
+394 398 399 400 3 7.03749 0 -7.03749 0 0 0
+; parameters for types CA CA OH HO at LINE(2243)
+396 398 399 400 3 7.03749 0 -7.03749 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+384 401 403 404 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+384 401 403 405 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+402 401 403 404 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+402 401 403 405 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+401 403 405 406 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+401 403 405 407 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+401 403 405 416 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+404 403 405 406 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+404 403 405 407 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+404 403 405 416 3 0 0 0 0 0 0
+403 405 407 410 3 8.79268 -11.83444 1.07529 1.96648 0 0
+416 405 407 410 3 -5.77392 3.38485 2.38906 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+403 405 407 408 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+403 405 407 409 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+406 405 407 408 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+406 405 407 409 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+406 405 407 410 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+416 405 407 408 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+416 405 407 409 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+403 405 416 417 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+403 405 416 418 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+406 405 416 417 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+406 405 416 418 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+407 405 416 417 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+407 405 416 418 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+405 407 410 411 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+405 407 410 412 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT C_3 at LINE(3022)
+405 407 410 413 3 -9.08346 9.75709 3.4518 -4.12542 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+408 407 410 411 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+408 407 410 412 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+408 407 410 413 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+409 407 410 411 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+409 407 410 412 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+409 407 410 413 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+407 410 413 414 3 3.43088 0 -3.43088 0 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+407 410 413 415 3 3.43088 0 -3.43088 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+411 410 413 414 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+411 410 413 415 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+412 410 413 414 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+412 410 413 415 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+405 416 418 419 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+405 416 418 420 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+417 416 418 419 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+417 416 418 420 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+416 418 420 421 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+416 418 420 422 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+416 418 420 432 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+419 418 420 421 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+419 418 420 422 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+419 418 420 432 3 0 0 0 0 0 0
+418 420 422 424 3 4.50199 0.78241 -1.60247 -3.68192 0 0
+418 420 422 428 3 4.50199 0.78241 -1.60247 -3.68192 0 0
+432 420 422 424 3 0.42259 2.70705 -3.12964 0 0 0
+432 420 422 428 3 0.42259 2.70705 -3.12964 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+418 420 422 423 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+421 420 422 423 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+421 420 422 424 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+421 420 422 428 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+432 420 422 423 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+418 420 432 433 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+418 420 432 434 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+421 420 432 433 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+421 420 432 434 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+422 420 432 433 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+422 420 432 434 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+420 422 424 425 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+420 422 424 426 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+420 422 424 427 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+423 422 424 425 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+423 422 424 426 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+423 422 424 427 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+428 422 424 425 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+428 422 424 426 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+428 422 424 427 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+420 422 428 429 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+420 422 428 430 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+420 422 428 431 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+423 422 428 429 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+423 422 428 430 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+423 422 428 431 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+424 422 428 429 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+424 422 428 430 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+424 422 428 431 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+420 432 434 435 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+420 432 434 436 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+433 432 434 435 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+433 432 434 436 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+432 434 436 437 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+432 434 436 438 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+432 434 436 443 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+435 434 436 437 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+435 434 436 438 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+435 434 436 443 3 0 0 0 0 0 0
+434 436 438 441 3 9.89307 -4.71746 3.67774 -8.85335 0 0
+443 436 438 441 3 -15.47661 11.82816 3.64845 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+434 436 438 439 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+434 436 438 440 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+437 436 438 439 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+437 436 438 440 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT OH at LINE(2696)
+437 436 438 441 3 0.97905 2.93716 0 -3.91622 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+443 436 438 439 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+443 436 438 440 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+434 436 443 444 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+434 436 443 445 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+437 436 443 444 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+437 436 443 445 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+438 436 443 444 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+438 436 443 445 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+436 438 441 442 3 -4.16308 6.71114 3.6359 -6.18395 0 0
+; parameters for types HC CT OH HO at LINE(2671)
+439 438 441 442 3 0.9414 2.8242 0 -3.7656 0 0
+; parameters for types HC CT OH HO at LINE(2671)
+440 438 441 442 3 0.9414 2.8242 0 -3.7656 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+436 443 445 446 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+436 443 445 447 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+444 443 445 446 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+444 443 445 447 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+443 445 447 448 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+443 445 447 449 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+443 445 447 455 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+446 445 447 448 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+446 445 447 449 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+446 445 447 455 3 0 0 0 0 0 0
+445 447 449 452 3 -6.01868 7.57513 -4.00827 2.45182 0 0
+455 447 449 452 3 8.67552 4.30743 -12.98295 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+445 447 449 450 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+445 447 449 451 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+448 447 449 450 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+448 447 449 451 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT C_3 at LINE(2170)
+448 447 449 452 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+455 447 449 450 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+455 447 449 451 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+445 447 455 456 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+445 447 455 457 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+448 447 455 456 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+448 447 455 457 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+449 447 455 456 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+449 447 455 457 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT C_3 O2 at LINE(2411)
+447 449 452 453 3 2.28446 0 -2.28446 0 0 0
+; parameters for types CT_2 CT C_3 O2 at LINE(2411)
+447 449 452 454 3 2.28446 0 -2.28446 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+450 449 452 453 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+450 449 452 454 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+451 449 452 453 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+451 449 452 454 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+447 455 457 458 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+447 455 457 459 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+456 455 457 458 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+456 455 457 459 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+455 457 459 460 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+455 457 459 461 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+455 457 459 470 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+458 457 459 460 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+458 457 459 461 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+458 457 459 470 3 0 0 0 0 0 0
+457 459 461 464 3 8.79268 -11.83444 1.07529 1.96648 0 0
+470 459 461 464 3 -5.77392 3.38485 2.38906 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+457 459 461 462 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+457 459 461 463 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+460 459 461 462 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+460 459 461 463 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+460 459 461 464 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+470 459 461 462 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+470 459 461 463 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+457 459 470 471 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+457 459 470 472 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+460 459 470 471 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+460 459 470 472 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+461 459 470 471 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+461 459 470 472 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+459 461 464 465 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+459 461 464 466 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT C_3 at LINE(3022)
+459 461 464 467 3 -9.08346 9.75709 3.4518 -4.12542 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+462 461 464 465 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+462 461 464 466 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+462 461 464 467 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+463 461 464 465 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+463 461 464 466 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+463 461 464 467 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+461 464 467 468 3 3.43088 0 -3.43088 0 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+461 464 467 469 3 3.43088 0 -3.43088 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+465 464 467 468 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+465 464 467 469 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+466 464 467 468 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+466 464 467 469 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+459 470 472 473 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+459 470 472 474 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+471 470 472 473 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+471 470 472 474 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+470 472 474 475 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+470 472 474 476 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+470 472 474 492 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+473 472 474 475 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+473 472 474 476 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+473 472 474 492 3 0 0 0 0 0 0
+472 474 476 479 3 1.27612 1.16734 0.89538 -3.33884 0 0
+492 474 476 479 3 -6.91824 4.67562 2.24262 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+472 474 476 477 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+472 474 476 478 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+475 474 476 477 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+475 474 476 478 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+475 474 476 479 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+492 474 476 477 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+492 474 476 478 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+472 474 492 493 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+472 474 492 494 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+475 474 492 493 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+475 474 492 494 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+476 474 492 493 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+476 474 492 494 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+474 476 479 480 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+474 476 479 481 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+474 476 479 482 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+477 476 479 480 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+477 476 479 481 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+477 476 479 482 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+478 476 479 480 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+478 476 479 481 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+478 476 479 482 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+476 479 482 483 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+476 479 482 484 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT CT at LINE(2425)
+476 479 482 485 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+480 479 482 483 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+480 479 482 484 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+480 479 482 485 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+481 479 482 483 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+481 479 482 484 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+481 479 482 485 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+479 482 485 486 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+479 482 485 487 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT N3 at LINE(2430)
+479 482 485 488 3 5.77183 -2.67148 0.95814 -4.05848 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+483 482 485 486 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+483 482 485 487 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+483 482 485 488 3 0.80333 2.40999 0 -3.21331 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+484 482 485 486 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+484 482 485 487 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+484 482 485 488 3 0.80333 2.40999 0 -3.21331 0 0
+482 485 488 489 3 0.72592 2.17777 0 -2.9037 0 0
+482 485 488 490 3 0.72592 2.17777 0 -2.9037 0 0
+482 485 488 491 3 0.72592 2.17777 0 -2.9037 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+486 485 488 489 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+486 485 488 490 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+486 485 488 491 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+487 485 488 489 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+487 485 488 490 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+487 485 488 491 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+474 492 494 495 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+474 492 494 496 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+493 492 494 495 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+493 492 494 496 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+492 494 496 497 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+492 494 496 498 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+492 494 496 508 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+495 494 496 497 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+495 494 496 498 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+495 494 496 508 3 0 0 0 0 0 0
+494 496 498 500 3 4.50199 0.78241 -1.60247 -3.68192 0 0
+494 496 498 504 3 4.50199 0.78241 -1.60247 -3.68192 0 0
+508 496 498 500 3 0.42259 2.70705 -3.12964 0 0 0
+508 496 498 504 3 0.42259 2.70705 -3.12964 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+494 496 498 499 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+497 496 498 499 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+497 496 498 500 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+497 496 498 504 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+508 496 498 499 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+494 496 508 509 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+494 496 508 510 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+497 496 508 509 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+497 496 508 510 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+498 496 508 509 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+498 496 508 510 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+496 498 500 501 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+496 498 500 502 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+496 498 500 503 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+499 498 500 501 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+499 498 500 502 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+499 498 500 503 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+504 498 500 501 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+504 498 500 502 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+504 498 500 503 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+496 498 504 505 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+496 498 504 506 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+496 498 504 507 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+499 498 504 505 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+499 498 504 506 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+499 498 504 507 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+500 498 504 505 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+500 498 504 506 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+500 498 504 507 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+496 508 510 511 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+496 508 510 512 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+509 508 510 511 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+509 508 510 512 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+508 510 512 513 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+508 510 512 514 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+508 510 512 524 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+511 510 512 513 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+511 510 512 514 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+511 510 512 524 3 0 0 0 0 0 0
+510 512 514 516 3 4.50199 0.78241 -1.60247 -3.68192 0 0
+510 512 514 520 3 4.50199 0.78241 -1.60247 -3.68192 0 0
+524 512 514 516 3 0.42259 2.70705 -3.12964 0 0 0
+524 512 514 520 3 0.42259 2.70705 -3.12964 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+510 512 514 515 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+513 512 514 515 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+513 512 514 516 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+513 512 514 520 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+524 512 514 515 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+510 512 524 525 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+510 512 524 526 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+513 512 524 525 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+513 512 524 526 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+514 512 524 525 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+514 512 524 526 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+512 514 516 517 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+512 514 516 518 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+512 514 516 519 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+515 514 516 517 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+515 514 516 518 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+515 514 516 519 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+520 514 516 517 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+520 514 516 518 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+520 514 516 519 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+512 514 520 521 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+512 514 520 522 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+512 514 520 523 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+515 514 520 521 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+515 514 520 522 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+515 514 520 523 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+516 514 520 521 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+516 514 520 522 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+516 514 520 523 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+512 524 526 527 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+512 524 526 528 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+525 524 526 527 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+525 524 526 528 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+524 526 528 529 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+524 526 528 530 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+524 526 528 546 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+527 526 528 529 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+527 526 528 530 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+527 526 528 546 3 0 0 0 0 0 0
+526 528 530 533 3 1.27612 1.16734 0.89538 -3.33884 0 0
+546 528 530 533 3 -6.91824 4.67562 2.24262 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+526 528 530 531 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+526 528 530 532 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+529 528 530 531 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+529 528 530 532 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+529 528 530 533 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+546 528 530 531 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+546 528 530 532 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+526 528 546 547 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+526 528 546 548 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+529 528 546 547 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+529 528 546 548 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+530 528 546 547 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+530 528 546 548 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+528 530 533 534 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+528 530 533 535 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+528 530 533 536 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+531 530 533 534 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+531 530 533 535 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+531 530 533 536 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+532 530 533 534 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+532 530 533 535 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+532 530 533 536 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+530 533 536 537 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+530 533 536 538 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT CT at LINE(2425)
+530 533 536 539 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+534 533 536 537 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+534 533 536 538 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+534 533 536 539 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+535 533 536 537 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+535 533 536 538 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+535 533 536 539 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+533 536 539 540 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+533 536 539 541 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT N3 at LINE(2430)
+533 536 539 542 3 5.77183 -2.67148 0.95814 -4.05848 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+537 536 539 540 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+537 536 539 541 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+537 536 539 542 3 0.80333 2.40999 0 -3.21331 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+538 536 539 540 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+538 536 539 541 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT N3 at LINE(2655)
+538 536 539 542 3 0.80333 2.40999 0 -3.21331 0 0
+536 539 542 543 3 0.72592 2.17777 0 -2.9037 0 0
+536 539 542 544 3 0.72592 2.17777 0 -2.9037 0 0
+536 539 542 545 3 0.72592 2.17777 0 -2.9037 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+540 539 542 543 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+540 539 542 544 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+540 539 542 545 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+541 539 542 543 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+541 539 542 544 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types HC CT N3 H3 at LINE(2622)
+541 539 542 545 3 0.54601 1.63803 0 -2.18405 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+528 546 548 549 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+528 546 548 550 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+547 546 548 549 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+547 546 548 550 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+546 548 550 551 3 0 0 0 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+546 548 550 552 3 0 0 0 0 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+546 548 550 553 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+549 548 550 551 3 0 0 0 0 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+549 548 550 552 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+549 548 550 553 3 0 0 0 0 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+548 550 553 554 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+548 550 553 555 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+551 550 553 554 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+551 550 553 555 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+552 550 553 554 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+552 550 553 555 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+550 553 555 556 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+550 553 555 557 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+554 553 555 556 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+554 553 555 557 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+553 555 557 558 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+553 555 557 559 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+553 555 557 572 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+556 555 557 558 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+556 555 557 559 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+556 555 557 572 3 0 0 0 0 0 0
+555 557 559 562 3 2.57316 3.49782 -1.10039 -4.97059 0 0
+572 557 559 562 3 -0.82216 1.12759 -0.30544 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+555 557 559 560 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+555 557 559 561 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+558 557 559 560 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+558 557 559 561 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+558 557 559 562 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+572 557 559 560 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+572 557 559 561 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+555 557 572 573 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+555 557 572 574 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+558 557 572 573 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+558 557 572 574 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+559 557 572 573 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+559 557 572 574 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+557 559 562 563 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+557 559 562 564 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+557 559 562 568 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+560 559 562 563 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+560 559 562 564 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+560 559 562 568 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+561 559 562 563 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+561 559 562 564 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+561 559 562 568 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+559 562 564 565 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+559 562 564 566 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+559 562 564 567 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+563 562 564 565 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+563 562 564 566 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+563 562 564 567 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+568 562 564 565 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+568 562 564 566 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+568 562 564 567 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+559 562 568 569 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+559 562 568 570 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+559 562 568 571 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+563 562 568 569 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+563 562 568 570 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+563 562 568 571 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+564 562 568 569 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+564 562 568 570 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+564 562 568 571 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+557 572 574 575 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+557 572 574 576 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+573 572 574 575 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+573 572 574 576 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+572 574 576 577 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+572 574 576 578 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+572 574 576 591 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+575 574 576 577 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+575 574 576 578 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+575 574 576 591 3 0 0 0 0 0 0
+574 576 578 580 3 10.62108 -2.26146 -3.99154 -4.3681 0 0
+574 576 578 583 3 10.62108 -2.26146 -3.99154 -4.3681 0 0
+591 576 578 580 3 6.75716 -1.41838 -5.33879 0 0 0
+591 576 578 583 3 6.75716 -1.41838 -5.33879 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+574 576 578 579 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+577 576 578 579 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+577 576 578 580 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+577 576 578 583 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+591 576 578 579 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+574 576 591 592 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+574 576 591 593 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+577 576 591 592 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+577 576 591 593 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+578 576 591 592 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+578 576 591 593 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+576 578 580 581 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+576 578 580 582 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT CT at LINE(2440)
+576 578 580 587 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+579 578 580 581 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+579 578 580 582 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT CT at LINE(2428)
+579 578 580 587 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+583 578 580 581 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+583 578 580 582 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT CT at LINE(2425)
+583 578 580 587 3 2.9288 -1.4644 0.2092 -1.6736 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+576 578 583 584 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+576 578 583 585 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+576 578 583 586 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+579 578 583 584 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+579 578 583 585 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+579 578 583 586 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+580 578 583 584 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+580 578 583 585 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+580 578 583 586 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+578 580 587 588 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+578 580 587 589 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT CT CT HC at LINE(2428)
+578 580 587 590 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+581 580 587 588 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+581 580 587 589 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+581 580 587 590 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+582 580 587 588 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+582 580 587 589 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+582 580 587 590 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+576 591 593 594 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+576 591 593 595 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+592 591 593 594 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+592 591 593 595 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+591 593 595 596 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+591 593 595 597 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+591 593 595 606 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+594 593 595 596 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+594 593 595 597 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+594 593 595 606 3 0 0 0 0 0 0
+593 595 597 600 3 8.79268 -11.83444 1.07529 1.96648 0 0
+606 595 597 600 3 -5.77392 3.38485 2.38906 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+593 595 597 598 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+593 595 597 599 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+596 595 597 598 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+596 595 597 599 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CT at LINE(2475)
+596 595 597 600 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+606 595 597 598 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+606 595 597 599 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+593 595 606 607 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+593 595 606 608 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+596 595 606 607 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+596 595 606 608 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+597 595 606 607 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+597 595 606 608 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+595 597 600 601 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT HC at LINE(2538)
+595 597 600 602 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types CT_2 CT CT C_3 at LINE(3022)
+595 597 600 603 3 -9.08346 9.75709 3.4518 -4.12542 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+598 597 600 601 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+598 597 600 602 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+598 597 600 603 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+599 597 600 601 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT HC at LINE(2653)
+599 597 600 602 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT CT C_3 at LINE(2336)
+599 597 600 603 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+597 600 603 604 3 3.43088 0 -3.43088 0 0 0
+; parameters for types CT CT C_3 O2 at LINE(2465)
+597 600 603 605 3 3.43088 0 -3.43088 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+601 600 603 604 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+601 600 603 605 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+602 600 603 604 3 0 0 0 0 0 0
+; parameters for types HC CT C_3 O2 at LINE(2676)
+602 600 603 605 3 0 0 0 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+595 606 608 609 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+595 606 608 610 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+607 606 608 609 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+607 606 608 610 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+606 608 610 611 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+606 608 610 612 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C at LINE(2181)
+606 608 610 626 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+609 608 610 611 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+609 608 610 612 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C at LINE(2183)
+609 608 610 626 3 0 0 0 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+608 610 612 613 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+608 610 612 614 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT CA at LINE(2276)
+608 610 612 615 3 -0.76567 2.70705 4.02501 -5.96639 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+611 610 612 613 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+611 610 612 614 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CA at LINE(2263)
+611 610 612 615 3 0.9665 2.89951 0 -3.86601 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+626 610 612 613 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT HC at LINE(2197)
+626 610 612 614 3 -0.15899 -0.47698 0 0.63596 0 0
+; parameters for types C CT_2 CT CA at LINE(2192)
+626 610 612 615 3 -4.23421 7.22159 1.9079 -4.89528 0 0
+; parameters for types N CT_2 C O at LINE(2716)
+608 610 626 627 3 0 0 0 0 0 0
+; parameters for types N CT_2 C N at LINE(2705)
+608 610 626 628 3 10.36376 -6.60654 -10.49347 6.73624 0 0
+; parameters for types HC CT_2 C O at LINE(2692)
+611 610 626 627 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C N at LINE(2691)
+611 610 626 628 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C O at LINE(2520)
+612 610 626 627 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C N at LINE(2519)
+612 610 626 628 3 5.00825 -1.6987 -0.37238 -2.93716 0 0
+; parameters for types CT_2 CT CA CA at LINE(2741)
+610 612 615 616 3 0 0 0 0 0 0
+; parameters for types CT_2 CT CA CA at LINE(2741)
+610 612 615 618 3 0 0 0 0 0 0
+; parameters for types HC CT CA CA at LINE(2237)
+613 612 615 616 3 0 0 0 0 0 0
+; parameters for types HC CT CA CA at LINE(2237)
+613 612 615 618 3 0 0 0 0 0 0
+; parameters for types HC CT CA CA at LINE(2237)
+614 612 615 616 3 0 0 0 0 0 0
+; parameters for types HC CT CA CA at LINE(2237)
+614 612 615 618 3 0 0 0 0 0 0
+; parameters for types CT CA CA HA at LINE(2785)
+612 615 616 617 3 30.334 0 -30.334 0 0 0
+; parameters for types CT CA CA CA at LINE(2785)
+612 615 616 620 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+618 615 616 617 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+618 615 616 620 3 30.334 0 -30.334 0 0 0
+; parameters for types CT CA CA HA at LINE(2785)
+612 615 618 619 3 30.334 0 -30.334 0 0 0
+; parameters for types CT CA CA CA at LINE(2785)
+612 615 618 622 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+616 615 618 619 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+616 615 618 622 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+615 616 620 621 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+615 616 620 624 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA HA at LINE(2785)
+617 616 620 621 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA CA at LINE(2785)
+617 616 620 624 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+615 618 622 623 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+615 618 622 624 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA HA at LINE(2785)
+619 618 622 623 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA CA at LINE(2785)
+619 618 622 624 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+616 620 624 622 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+616 620 624 625 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA CA at LINE(2785)
+621 620 624 622 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA HA at LINE(2785)
+621 620 624 625 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+618 622 624 620 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+618 622 624 625 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA CA at LINE(2785)
+623 622 624 620 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA HA at LINE(2785)
+623 622 624 625 3 30.334 0 -30.334 0 0 0
+; parameters for types CT_2 C N H at LINE(2524)
+610 626 628 629 3 20.5016 0 -20.5016 0 0 0
+; parameters for types CT_2 C N CT_2 at LINE(2525)
+610 626 628 630 3 30.28798 -4.8116 -25.47638 0 0 0
+; parameters for types O C N H at LINE(2591)
+627 626 628 629 3 20.5016 0 -20.5016 0 0 0
+; parameters for types O C N CT_2 at LINE(2528)
+627 626 628 630 3 25.47638 0 -25.47638 0 0 0
+; parameters for types C N CT_2 HC at LINE(2161)
+626 628 630 631 3 0 0 0 0 0 0
+; parameters for types C N CT_2 CT at LINE(2160)
+626 628 630 632 3 15.70255 31.75656 -3.66936 -43.78975 0 0
+; parameters for types C N CT_2 C_3 at LINE(2182)
+626 628 630 646 3 -10.35749 -29.58716 -1.16734 41.11199 0 0
+; parameters for types H N CT_2 HC at LINE(2598)
+629 628 630 631 3 0 0 0 0 0 0
+; parameters for types H N CT_2 CT at LINE(2521)
+629 628 630 632 3 0 0 0 0 0 0
+; parameters for types H N CT_2 C_3 at LINE(2763)
+629 628 630 646 3 0 0 0 0 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+628 630 632 633 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT HC at LINE(2683)
+628 630 632 634 3 0.97069 2.91206 0 -3.88275 0 0
+; parameters for types N CT_2 CT CA at LINE(2276)
+628 630 632 635 3 -0.76567 2.70705 4.02501 -5.96639 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+631 630 632 633 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT HC at LINE(2684)
+631 630 632 634 3 0.6276 1.8828 0 -2.5104 0 0
+; parameters for types HC CT_2 CT CA at LINE(2263)
+631 630 632 635 3 0.9665 2.89951 0 -3.86601 0 0
+; parameters for types C_3 CT_2 CT HC at LINE(2338)
+646 630 632 633 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types C_3 CT_2 CT HC at LINE(2338)
+646 630 632 634 3 -0.4707 -1.4121 0 1.8828 0 0
+; parameters for types C_3 CT_2 CT CA at LINE(3035)
+646 630 632 635 3 -9.08346 9.75709 3.4518 -4.12542 0 0
+; parameters for types N CT_2 C_3 O2 at LINE(2715)
+628 630 646 647 3 3.43088 0 -3.43088 0 0 0
+; parameters for types N CT_2 C_3 O2 at LINE(2715)
+628 630 646 648 3 3.43088 0 -3.43088 0 0 0
+; parameters for types HC CT_2 C_3 O2 at LINE(2677)
+631 630 646 647 3 0 0 0 0 0 0
+; parameters for types HC CT_2 C_3 O2 at LINE(2677)
+631 630 646 648 3 0 0 0 0 0 0
+; parameters for types CT CT_2 C_3 O2 at LINE(2466)
+632 630 646 647 3 3.43088 0 -3.43088 0 0 0
+; parameters for types CT CT_2 C_3 O2 at LINE(2466)
+632 630 646 648 3 3.43088 0 -3.43088 0 0 0
+; parameters for types CT_2 CT CA CA at LINE(2741)
+630 632 635 636 3 0 0 0 0 0 0
+; parameters for types CT_2 CT CA CA at LINE(2741)
+630 632 635 638 3 0 0 0 0 0 0
+; parameters for types HC CT CA CA at LINE(2237)
+633 632 635 636 3 0 0 0 0 0 0
+; parameters for types HC CT CA CA at LINE(2237)
+633 632 635 638 3 0 0 0 0 0 0
+; parameters for types HC CT CA CA at LINE(2237)
+634 632 635 636 3 0 0 0 0 0 0
+; parameters for types HC CT CA CA at LINE(2237)
+634 632 635 638 3 0 0 0 0 0 0
+; parameters for types CT CA CA HA at LINE(2785)
+632 635 636 637 3 30.334 0 -30.334 0 0 0
+; parameters for types CT CA CA CA at LINE(2785)
+632 635 636 640 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+638 635 636 637 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+638 635 636 640 3 30.334 0 -30.334 0 0 0
+; parameters for types CT CA CA HA at LINE(2785)
+632 635 638 639 3 30.334 0 -30.334 0 0 0
+; parameters for types CT CA CA CA at LINE(2785)
+632 635 638 642 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+636 635 638 639 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+636 635 638 642 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+635 636 640 641 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+635 636 640 644 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA HA at LINE(2785)
+637 636 640 641 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA CA at LINE(2785)
+637 636 640 644 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+635 638 642 643 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+635 638 642 644 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA HA at LINE(2785)
+639 638 642 643 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA CA at LINE(2785)
+639 638 642 644 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+636 640 644 642 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+636 640 644 645 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA CA at LINE(2785)
+641 640 644 642 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA HA at LINE(2785)
+641 640 644 645 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA CA at LINE(2785)
+638 642 644 640 3 30.334 0 -30.334 0 0 0
+; parameters for types CA CA CA HA at LINE(2785)
+638 642 644 645 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA CA at LINE(2785)
+643 642 644 640 3 30.334 0 -30.334 0 0 0
+; parameters for types HA CA CA HA at LINE(2785)
+643 642 644 645 3 30.334 0 -30.334 0 0 0
+
+[ dihedrals ]
+; ai aj ak al funct c0 c1 c2 c3
+5 15 13 14 1 180.0 43.932 2
+7 11 10 12 1 180.0 43.932 2
+13 17 15 16 1 180.0 2.95853477248 2
+17 31 29 30 1 180.0 21.966 2
+29 33 31 32 1 180.0 2.092 2
+33 46 44 45 1 180.0 21.966 2
+38 42 41 43 1 180.0 21.966 2
+44 48 46 47 1 180.0 2.092 2
+48 61 59 60 1 180.0 21.966 2
+53 57 56 58 1 180.0 21.966 2
+59 63 61 62 1 180.0 2.95853477248 2
+63 83 81 82 1 180.0 43.932 2
+81 85 83 84 1 180.0 4.184 2
+85 95 93 94 1 180.0 43.932 2
+87 91 90 92 1 180.0 43.932 2
+93 97 95 96 1 180.0 4.184 2
+97 114 112 113 1 180.0 43.932 2
+112 116 114 115 1 180.0 4.184 2
+116 129 127 128 1 180.0 43.932 2
+121 125 124 126 1 180.0 43.932 2
+127 131 129 130 1 180.0 4.184 2
+131 151 149 150 1 180.0 43.932 2
+149 153 151 152 1 180.0 4.184 2
+153 173 171 172 1 180.0 43.932 2
+171 175 173 174 1 180.0 4.184 2
+175 189 187 188 1 180.0 43.932 2
+187 191 189 190 1 180.0 4.184 2
+191 211 209 210 1 180.0 43.932 2
+209 213 211 212 1 180.0 4.184 2
+213 226 224 225 1 180.0 43.932 2
+218 222 221 223 1 180.0 43.932 2
+224 228 226 227 1 180.0 4.184 2
+228 245 243 244 1 180.0 43.932 2
+243 247 245 246 1 180.0 4.184 2
+247 267 265 266 1 180.0 43.932 2
+265 269 267 268 1 180.0 4.184 2
+269 282 280 281 1 180.0 43.932 2
+274 278 277 279 1 180.0 43.932 2
+280 284 282 283 1 180.0 4.184 2
+284 304 302 303 1 180.0 43.932 2
+302 306 304 305 1 180.0 4.184 2
+306 323 321 322 1 180.0 43.932 2
+321 325 323 324 1 180.0 4.184 2
+325 338 336 337 1 180.0 43.932 2
+330 334 333 335 1 180.0 43.932 2
+336 340 338 339 1 180.0 4.184 2
+340 360 358 359 1 180.0 43.932 2
+358 362 360 361 1 180.0 4.184 2
+362 367 365 366 1 180.0 43.932 2
+365 369 367 368 1 180.0 4.184 2
+369 382 380 381 1 180.0 43.932 2
+374 378 377 379 1 180.0 43.932 2
+380 384 382 383 1 180.0 4.184 2
+384 403 401 402 1 180.0 43.932 2
+386 389 392 390 1 180.0 4.6024 2
+389 394 390 391 1 180.0 4.6024 2
+389 396 392 393 1 180.0 4.6024 2
+390 398 394 395 1 180.0 4.6024 2
+392 398 396 397 1 180.0 4.6024 2
+394 396 398 399 1 180.0 4.6024 2
+401 405 403 404 1 180.0 4.184 2
+405 418 416 417 1 180.0 43.932 2
+410 414 413 415 1 180.0 43.932 2
+416 420 418 419 1 180.0 4.184 2
+420 434 432 433 1 180.0 43.932 2
+432 436 434 435 1 180.0 4.184 2
+436 445 443 444 1 180.0 43.932 2
+443 447 445 446 1 180.0 4.184 2
+447 457 455 456 1 180.0 43.932 2
+449 453 452 454 1 180.0 43.932 2
+455 459 457 458 1 180.0 4.184 2
+459 472 470 471 1 180.0 43.932 2
+464 468 467 469 1 180.0 43.932 2
+470 474 472 473 1 180.0 4.184 2
+474 494 492 493 1 180.0 43.932 2
+492 496 494 495 1 180.0 4.184 2
+496 510 508 509 1 180.0 43.932 2
+508 512 510 511 1 180.0 4.184 2
+512 526 524 525 1 180.0 43.932 2
+524 528 526 527 1 180.0 4.184 2
+528 548 546 547 1 180.0 43.932 2
+546 550 548 549 1 180.0 4.184 2
+550 555 553 554 1 180.0 43.932 2
+553 557 555 556 1 180.0 4.184 2
+557 574 572 573 1 180.0 43.932 2
+572 576 574 575 1 180.0 4.184 2
+576 593 591 592 1 180.0 43.932 2
+591 595 593 594 1 180.0 4.184 2
+595 608 606 607 1 180.0 43.932 2
+600 604 603 605 1 180.0 43.932 2
+606 610 608 609 1 180.0 4.184 2
+610 628 626 627 1 180.0 43.932 2
+612 615 618 616 1 180.0 4.6024 2
+615 620 616 617 1 180.0 4.6024 2
+615 622 618 619 1 180.0 4.6024 2
+616 624 620 621 1 180.0 4.6024 2
+618 624 622 623 1 180.0 4.6024 2
+620 622 624 625 1 180.0 4.6024 2
+626 630 628 629 1 180.0 4.184 2
+630 647 646 648 1 180.0 43.932 2
+632 635 638 636 1 180.0 4.6024 2
+635 640 636 637 1 180.0 4.6024 2
+635 642 638 639 1 180.0 4.6024 2
+636 644 640 641 1 180.0 4.6024 2
+638 644 642 643 1 180.0 4.6024 2
+640 642 644 645 1 180.0 4.6024 2
+
+; Include Position restraint file
+
+; Include water topology
+[ moleculetype ]
+; molname nrexcl
+SOL 2
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 opls_111 1 SOL OW 1 -0.834
+2 opls_112 1 SOL HW1 1 0.417
+3 opls_112 1 SOL HW2 1 0.417
+
+[ settles ]
+; i j funct length
+1 1 0.09572 0.15139
+
+[ exclusions ]
+1 2 3
+2 1 3
+3 1 2
+
+
+; Include topology for ions
+;
+; See literature references in forcefield.itp and atomtypes.atp
+;
+
+[ moleculetype ]
+; molname nrexcl
+CU 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 Cu2+ 1 CU CU 1 2 63.54600
+
+[ moleculetype ]
+; molname nrexcl
+MG 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_411 1 MG MG 1 2 24.30500
+
+[ moleculetype ]
+; molname nrexcl
+CA 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_412 1 CA CA 1 2 40.08000
+
+[ moleculetype ]
+; molname nrexcl
+LI 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_406 1 LI LI 1 1 6.941
+
+[ moleculetype ]
+; molname nrexcl
+NA 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_407 1 NA NA 1 1 22.98977
+
+[ moleculetype ]
+; molname nrexcl
+K 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_408 1 K K 1 1 39.0983
+
+[ moleculetype ]
+; molname nrexcl
+RB 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_409 1 RB RB 1 1 85.4678
+
+[ moleculetype ]
+; molname nrexcl
+CS 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_410 1 CS CS 1 1 132.9054
+
+[ moleculetype ]
+; molname nrexcl
+F 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_400 1 F F 1 -1 18.9984
+
+[ moleculetype ]
+; molname nrexcl
+CL 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_401 1 CL CL 1 -1 35.45300
+
+[ moleculetype ]
+; molname nrexcl
+BR 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_402 1 BR BR 1 -1 79.904
+
+[ moleculetype ]
+; molname nrexcl
+I 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_403 1 I I 1 -1 126.9045
+
+[ system ]
+; Name
+Protein in water
+
+[ molecules ]
+; Compound #mols
+Protein_chain_1 1
+SOL 4999
+NA 18
+CL 14
diff --git a/regtest/basic/rt-hrex-2/processed.top b/regtest/basic/rt-hrex-2/processed.top
new file mode 100644
index 0000000000000000000000000000000000000000..e43006be88f24f9781f43f2d391fd9f8d7a823dd
--- /dev/null
+++ b/regtest/basic/rt-hrex-2/processed.top
@@ -0,0 +1,9822 @@
+;
+; File 'topol.top' was generated
+; By user: xpang (1421)
+; On host: imb
+; At date: Fri Aug 23 14:29:32 2013
+;
+; This is a standalone topology file
+;
+; It was generated using program:
+; pdb2gmx_mpi_d - VERSION 4.6.3
+;
+; Command line was:
+; pdb2gmx_mpi_d -f Frg3.pdb -o Frg3_processed.gro -water tip3p
+;
+; Force field was read from the standard Gromacs share directory.
+;
+
+; Include forcefield parameters
+
+; This force field uses a format that requires Gromacs 3.1.4 or later.
+;
+; References for the OPLS-AA force field:
+;
+; W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives,
+; J. Am. Chem. Soc. 118, 11225-11236 (1996).
+; W. L. Jorgensen and N. A. McDonald, Theochem 424, 145-155 (1998).
+; W. L. Jorgensen and N. A. McDonald, J. Phys. Chem. B 102, 8049-8059 (1998).
+; R. C. Rizzo and W. L. Jorgensen, J. Am. Chem. Soc. 121, 4827-4836 (1999).
+; M. L. Price, D. Ostrovsky, and W. L. Jorgensen, J. Comp. Chem. (2001).
+; E. K. Watkins and W. L. Jorgensen, J. Phys. Chem. A 105, 4118-4125 (2001).
+; G. A. Kaminski, R.A. Friesner, J.Tirado-Rives and W.L. Jorgensen, J. Phys. Chem. B 105, 6474 (2001).
+;
+
+[ defaults ]
+; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
+1 3 yes 0.5 0.5
+
+[ atomtypes ]
+; full atom descriptions are available in ffoplsaa.atp
+; name bond_type mass charge ptype sigma epsilon
+ opls_001 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01 ; SIG
+ opls_002 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01 ; SIG
+ opls_003 N 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 ; SIG
+ opls_004 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00
+ opls_005 C2 6 14.02700 0.200 A 3.80000e-01 4.93712e-01 ; SIG
+ opls_006 CH 6 13.01900 0.200 A 3.80000e-01 3.34720e-01 ; SIG
+ opls_007 C3 6 15.03500 0.000 A 3.91000e-01 6.69440e-01 ; SIG
+ opls_008 CH 6 13.01900 0.000 A 3.85000e-01 3.34720e-01 ; SIG
+ opls_009 C2 7 14.02700 0.000 A 3.90500e-01 4.93712e-01 ; SIG
+ opls_010 C3 6 15.03500 0.000 A 3.90500e-01 7.32200e-01 ; SIG
+ opls_011 CD 6 12.01100 0.000 A 3.75000e-01 4.60240e-01 ; SIG
+ opls_012 N 7 14.00670 -0.850 A 3.25000e-01 7.11280e-01 ; SIG
+ opls_013 H 1 1.00800 0.425 A 0.00000e+00 0.00000e+00
+ opls_014 CH 6 13.01900 0.285 A 3.80000e-01 3.34720e-01 ; SIG
+ opls_015 C2 6 14.02700 0.285 A 3.80000e-01 4.93712e-01 ; SIG
+ opls_016 C2 6 14.02700 -0.100 A 3.90500e-01 4.93712e-01 ; SIG
+ opls_017 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01 ; SIG
+ opls_018 O2 8 15.99940 -0.800 A 2.96000e-01 8.78640e-01 ; SIG
+ opls_019 C2 6 14.02700 0.310 A 3.90500e-01 4.93712e-01 ; SIG
+ opls_020 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01 ; SIG
+ opls_021 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00
+ opls_022 C2 6 14.02700 0.265 A 3.90500e-01 4.93712e-01 ; SIG
+ opls_023 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 ; SIG
+ opls_024 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
+ opls_025 CH 6 13.01900 0.265 A 3.85000e-01 3.34720e-01 ; SIG
+ opls_026 C 6 12.01100 0.265 A 3.75000e-01 4.60240e-01 ; SIG
+ opls_027 C2 6 14.02700 0.310 A 3.80000e-01 4.93712e-01 ; SIG
+ opls_028 C2 6 14.02700 0.100 A 3.80000e-01 4.93712e-01 ; SIG
+ opls_029 CH 6 13.01900 0.310 A 3.80000e-01 3.34720e-01 ; SIG
+ opls_030 CH 6 13.01900 0.100 A 3.80000e-01 3.34720e-01 ; SIG
+ opls_031 C2 6 14.02700 0.180 A 3.90500e-01 4.93712e-01 ; SIG
+ opls_032 SH 16 32.06000 -0.450 A 3.55000e-01 1.04600e+00 ; SIG
+ opls_033 HS 1 1.00800 0.270 A 0.00000e+00 0.00000e+00
+ opls_034 C2 6 14.02700 0.235 A 3.80000e-01 4.93712e-01 ; SIG
+ opls_035 S 16 32.06000 -0.470 A 3.55000e-01 1.04600e+00 ; SIG
+ opls_036 C3 6 15.03500 0.235 A 3.80000e-01 7.11280e-01 ; SIG
+ opls_037 C2 6 14.02700 0.300 A 3.80000e-01 4.93712e-01 ; SIG
+ opls_038 S 16 32.06000 -0.300 A 3.55000e-01 1.04600e+00 ; SIG
+ opls_039 C3 6 15.03500 0.200 A 3.80000e-01 7.11280e-01 ; SIG
+ opls_040 NA 7 14.00670 -0.570 A 3.25000e-01 7.11280e-01 ; SIG
+ opls_041 H 1 1.00800 0.420 A 0.00000e+00 0.00000e+00
+ opls_042 NB 7 14.00670 -0.490 A 3.25000e-01 7.11280e-01 ; SIG
+ opls_043 CP 6 12.01100 0.410 A 3.75000e-01 6.06680e-01 ; SIG
+ opls_044 CF 6 12.01100 0.100 A 3.75000e-01 6.06680e-01 ; SIG
+ opls_045 CC 6 12.01100 0.130 A 3.75000e-01 6.06680e-01 ; SIG
+ opls_046 NA 7 14.00670 -0.540 A 3.25000e-01 7.11280e-01 ; SIG
+ opls_047 H 1 1.00800 0.460 A 0.00000e+00 0.00000e+00
+ opls_048 CP 6 12.01100 0.500 A 3.75000e-01 6.06680e-01 ; SIG
+ opls_049 CG 6 12.01100 0.330 A 3.75000e-01 6.06680e-01 ; SIG
+ opls_050 CB 6 12.01100 -0.055 A 3.75000e-01 6.06680e-01 ; SIG
+ opls_051 N2 7 14.00670 -0.800 A 3.25000e-01 7.11280e-01 ; SIG
+ opls_052 H3 1 1.00800 0.460 A 0.00000e+00 0.00000e+00
+ opls_053 CA 6 12.01100 0.640 A 2.25000e-01 2.09200e-01 ; SIG
+ opls_054 N2 7 14.00670 -0.700 A 3.25000e-01 7.11280e-01 ; SIG
+ opls_055 H3 1 1.00800 0.440 A 0.00000e+00 0.00000e+00
+ opls_056 C2 6 14.02700 0.310 A 3.90500e-01 4.93712e-01 ; SIG
+ opls_057 C2 6 14.02700 0.070 A 3.90500e-01 4.93712e-01 ; SIG
+ opls_058 C 6 12.01100 0.550 A 3.75000e-01 4.39320e-01 ; SIG
+ opls_059 O 8 15.99940 -0.450 A 2.96000e-01 8.78640e-01 ; SIG
+ opls_060 CH 6 13.01900 0.250 A 3.80000e-01 3.34720e-01 ; SIG
+ opls_061 C2 6 14.02700 0.250 A 3.80000e-01 4.93712e-01 ; SIG
+ opls_062 OS 8 15.99940 -0.400 A 3.00000e-01 7.11280e-01 ; SIG
+ opls_063 C3 6 15.03500 0.250 A 3.80000e-01 7.11280e-01 ; SIG
+ opls_064 CT 6 12.01100 0.200 A 3.80000e-01 2.09200e-01 ; SIG
+ opls_065 C3 6 15.03500 0.000 A 3.96000e-01 6.06680e-01 ; SIG
+ opls_066 C4 6 16.04300 0.000 A 3.73000e-01 1.23010e+00 ; SIG
+ opls_067 C3 6 15.03500 0.000 A 3.77500e-01 8.66088e-01 ; SIG
+ opls_068 C3 6 15.03500 0.000 A 3.90500e-01 7.32200e-01 ; SIG
+ opls_069 C3 6 15.03500 0.000 A 3.91000e-01 6.69440e-01 ; SIG
+ opls_070 C3 6 15.03500 0.000 A 3.96000e-01 6.06680e-01 ; SIG
+ opls_071 C2 6 14.02700 0.000 A 3.90500e-01 4.93712e-01 ; SIG
+ opls_072 C9 6 14.02700 0.000 A 3.85000e-01 5.85760e-01 ; SIG
+ opls_073 CH 6 13.01900 0.000 A 3.85000e-01 3.34720e-01 ; SIG
+ opls_074 C8 6 13.01900 0.000 A 3.80000e-01 4.81160e-01 ; SIG
+ opls_075 CD 6 13.01900 0.000 A 3.75000e-01 4.60240e-01 ; SIG
+ opls_076 CT 6 12.01100 0.000 A 3.80000e-01 2.09200e-01 ; SIG
+ opls_077 C7 6 12.01100 0.000 A 3.75000e-01 4.39320e-01 ; SIG
+ opls_078 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01 ; SIG
+ opls_079 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
+ opls_080 C3 6 15.03500 0.265 A 3.77500e-01 8.66088e-01 ; SIG
+ opls_081 C2 6 14.02700 0.265 A 3.90500e-01 4.93712e-01 ; SIG
+ opls_082 SH 16 32.06000 -0.470 A 3.70000e-01 1.04600e+00 ; SIG
+ opls_083 SH 16 32.06000 -0.450 A 3.55000e-01 1.04600e+00 ; SIG
+ opls_084 S 16 32.06000 -0.470 A 3.55000e-01 1.04600e+00 ; SIG
+ opls_085 S 16 32.06000 -0.300 A 3.55000e-01 1.04600e+00 ; SIG
+ opls_086 HS 1 1.00800 0.235 A 0.00000e+00 0.00000e+00
+ opls_087 HS 1 1.00800 0.270 A 0.00000e+00 0.00000e+00
+ opls_088 C3 6 15.03500 0.180 A 3.77500e-01 8.66088e-01 ; SIG
+ opls_089 C2 6 14.02700 0.180 A 3.90500e-01 4.93712e-01 ; SIG
+ opls_090 C3 6 15.03500 0.235 A 3.80000e-01 7.11280e-01 ; SIG
+ opls_091 C2 6 14.02700 0.235 A 3.80000e-01 4.93712e-01 ; SIG
+ opls_092 C3 6 15.03500 0.300 A 3.80000e-01 7.11280e-01 ; SIG
+ opls_093 C2 6 14.02700 0.300 A 3.80000e-01 4.93712e-01 ; SIG
+ opls_094 N 7 14.00670 -0.430 A 3.20000e-01 7.11280e-01 ; SIG
+ opls_095 C 6 12.01100 0.280 A 3.65000e-01 6.27600e-01 ; SIG
+ opls_096 C3 6 15.03500 0.150 A 3.77500e-01 8.66088e-01 ; SIG
+ opls_097 Ar 18 39.94800 0.000 A 3.40100e-01 9.78638e-01 ; SIG
+ opls_098 Kr 36 83.79800 0.000 A 3.93500e-01 1.81167e+00 ; SIG
+ opls_099 Xe 54 131.29300 0.000 A 0.00000e+00 0.00000e+00
+ opls_101 N3 7 14.00670 -0.400 A 3.25000e-01 7.11280e-01 ; SIG
+ opls_102 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01 ; SIG
+ opls_103 N3 7 14.00670 0.000 A 3.25000e-01 7.11280e-01 ; SIG
+ opls_104 H3 1 1.00800 0.350 A 0.00000e+00 0.00000e+00
+ opls_105 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00
+ opls_106 C3 6 15.03500 0.310 A 3.77500e-01 8.66088e-01 ; SIG
+ opls_107 C3 6 15.03500 0.250 A 3.96000e-01 6.06680e-01 ; SIG
+ opls_108 OS 8 15.99940 -0.500 A 3.00000e-01 7.11280e-01 ; SIG
+ opls_109 C3 6 15.03500 0.250 A 3.80000e-01 7.11280e-01 ; SIG
+ opls_110 C2 6 14.02700 0.250 A 3.80000e-01 4.93712e-01 ; SIG
+ opls_111 OW 8 15.99940 -0.834 A 3.15061e-01 6.36386e-01
+ opls_112 HW 1 1.00800 0.417 A 0.00000e+00 0.00000e+00
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+ opls_114 HW 1 1.00800 0.520 A 0.00000e+00 0.00000e+00
+ opls_115 MW 0 0.00000 -1.040 D 0.00000e+00 0.00000e+00
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+ opls_129 Ne 10 20.17970 0.000 A 2.78000e-01 2.88696e-01
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+ opls_131 C 6 12.01100 0.500 A 3.80000e-01 4.81160e-01
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+ opls_135 CT 6 12.01100 -0.180 A 3.50000e-01 2.76144e-01
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+ opls_145 CA 6 12.01100 -0.115 A 3.55000e-01 2.92880e-01
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+ opls_149 CT 6 12.01100 -0.005 A 3.50000e-01 2.76144e-01
+ opls_150 C= 6 12.01100 -0.115 A 3.55000e-01 3.17984e-01
+ opls_151 Cl 17 35.45300 -0.200 A 3.40000e-01 1.25520e+00
+ opls_152 CT 6 12.01100 -0.006 A 3.50000e-01 2.76144e-01
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+ opls_155 HO 1 1.00800 0.418 A 0.00000e+00 0.00000e+00
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+ opls_158 CT 6 12.01100 0.205 A 3.50000e-01 2.76144e-01
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+ opls_166 CA 6 12.01100 0.150 A 3.55000e-01 2.92880e-01
+ opls_167 OH 8 15.99940 -0.585 A 3.07000e-01 7.11280e-01
+ opls_168 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
+ opls_169 OH 8 15.99940 -0.700 A 3.07000e-01 7.11280e-01
+ opls_170 HO 1 1.00800 0.435 A 0.00000e+00 0.00000e+00
+ opls_171 OH 8 15.99940 -0.730 A 3.07000e-01 7.11280e-01
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+ opls_176 HC 1 1.00800 0.060 A 2.50000e-01 1.25520e-01
+ opls_178 C= 6 12.01100 0.000 A 3.55000e-01 3.17984e-01
+ opls_179 OS 8 15.99940 -0.285 A 2.90000e-01 5.85760e-01
+ opls_180 OS 8 15.99940 -0.400 A 2.90000e-01 5.85760e-01
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+ opls_182 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
+ opls_183 CT 6 12.01100 0.170 A 3.50000e-01 2.76144e-01
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+ opls_202 S 16 32.06000 -0.335 A 3.60000e-01 1.48532e+00
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+ opls_205 HS 1 1.00800 0.235 A 0.00000e+00 0.00000e+00
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+ opls_207 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
+ opls_208 CT 6 12.01100 0.180 A 3.50000e-01 2.76144e-01
+ opls_209 CT 6 12.01100 -0.013 A 3.50000e-01 2.76144e-01
+ opls_210 CT 6 12.01100 0.048 A 3.50000e-01 2.76144e-01
+ opls_211 CT 6 12.01100 0.107 A 3.50000e-01 2.76144e-01
+ opls_212 CT 6 12.01100 0.168 A 3.50000e-01 2.76144e-01
+ opls_213 CT 6 12.01100 0.037 A 3.50000e-01 2.76144e-01
+ opls_214 CT 6 12.01100 0.098 A 3.50000e-01 2.76144e-01
+ opls_215 CT 6 12.01100 0.158 A 3.50000e-01 2.76144e-01
+ opls_216 CT 6 12.01100 0.217 A 3.50000e-01 2.76144e-01
+ opls_217 CT 6 12.01100 0.000 A 3.50000e-01 2.76144e-01
+ opls_218 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
+ opls_219 CT 6 12.01100 0.260 A 3.50000e-01 2.76144e-01
+ opls_220 CT 6 12.01100 0.320 A 3.50000e-01 2.76144e-01
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+ opls_222 S 16 32.06000 -0.320 A 3.55000e-01 1.04600e+00
+ opls_223 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
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+ opls_224 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
+ opls_224B CT_2 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
+ opls_225 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
+ opls_225B CT_2 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
+ opls_226 Cl 17 35.45300 -0.120 A 3.40000e-01 1.25520e+00
+ opls_227 CM 6 12.01100 0.005 A 3.55000e-01 3.17984e-01
+ opls_228 CA 6 12.01100 0.102 A 3.55000e-01 2.92880e-01
+ opls_229 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
+ opls_230 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
+ opls_231 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01
+ opls_232 C_2 6 12.01100 0.565 A 3.75000e-01 4.39320e-01
+ opls_233 C_2 6 12.01100 0.585 A 3.75000e-01 4.39320e-01
+ opls_234 C 6 12.01100 0.615 A 3.75000e-01 4.39320e-01
+ opls_235 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01
+ opls_236 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01
+ opls_237 N 7 14.00670 -0.760 A 3.25000e-01 7.11280e-01
+ opls_238 N 7 14.00670 -0.500 A 3.25000e-01 7.11280e-01
+ opls_239 N 7 14.00670 -0.140 A 3.25000e-01 7.11280e-01
+ opls_240 H 1 1.00800 0.380 A 0.00000e+00 0.00000e+00
+ opls_241 H 1 1.00800 0.300 A 0.00000e+00 0.00000e+00
+ opls_242 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01
+ opls_243 CT 6 12.01100 -0.110 A 3.50000e-01 2.76144e-01
+ opls_244 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
+ opls_245 CT_3 6 12.01100 -0.050 A 3.50000e-01 2.76144e-01
+ opls_246 CT_2 6 12.01100 0.010 A 3.50000e-01 2.76144e-01
+ opls_247 C 6 12.01100 0.142 A 3.75000e-01 4.39320e-01
+ opls_248 O 8 15.99940 -0.390 A 2.96000e-01 8.78640e-01
+ opls_249 N 7 14.00670 -0.542 A 3.25000e-01 7.11280e-01
+ opls_250 H 1 1.00800 0.333 A 0.00000e+00 0.00000e+00
+ opls_251 N 7 14.00670 -0.490 A 3.25000e-01 7.11280e-01
+ opls_252 C 6 12.01100 0.420 A 3.75000e-01 4.39320e-01
+ opls_253 O 8 15.99940 -0.420 A 2.96000e-01 8.78640e-01
+ opls_254 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00
+ opls_255 HC 1 1.00800 0.060 A 2.50000e-01 8.36800e-02
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+ opls_785 P 15 30.97376 1.340 A 3.74000e-01 8.36800e-01
+ opls_786 F 9 18.99840 -0.390 A 3.11810e-01 2.55224e-01
+ opls_787 N 7 14.00670 0.794 A 3.15000e-01 7.11280e-01
+ opls_788 O 8 15.99940 -0.598 A 2.86000e-01 8.78640e-01
+ opls_795 OW 8 15.99940 0.000 A 3.21500e-01 5.85760e-01
+ opls_796 HW 1 1.00800 0.511 A 0.00000e+00 0.00000e+00
+ opls_797 LP 0 0.00000 -1.022 A 0.00000e+00 0.00000e+00
+ opls_900 NT 7 14.00670 -0.900 A 3.30000e-01 7.11280e-01
+ opls_901 NT 7 14.00670 -0.780 A 3.30000e-01 7.11280e-01
+ opls_902 NT 7 14.00670 -0.630 A 3.30000e-01 7.11280e-01
+ opls_903 CT 6 12.01100 0.000 A 3.50000e-01 2.76144e-01
+ opls_904 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01
+ opls_905 CT 6 12.01100 0.030 A 3.50000e-01 2.76144e-01
+ opls_906 CT 6 12.01100 0.060 A 3.50000e-01 2.76144e-01
+ opls_906B CT_2 6 12.01100 0.060 A 3.50000e-01 2.76144e-01
+ opls_907 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
+ opls_908 CT 6 12.01100 0.090 A 3.50000e-01 2.76144e-01
+ opls_909 H 1 1.00800 0.360 A 0.00000e+00 0.00000e+00
+ opls_910 H 1 1.00800 0.380 A 0.00000e+00 0.00000e+00
+ opls_911 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
+ opls_912 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
+ opls_912B CT_2 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
+ opls_913 CT 6 12.01100 0.180 A 3.50000e-01 2.76144e-01
+ opls_914 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
+ opls_915 CT 6 12.01100 0.150 A 3.50000e-01 2.76144e-01
+ opls_916 CA 6 12.01100 0.180 A 3.55000e-01 2.92880e-01
+ opls_917 CA 6 12.01100 0.200 A 3.55000e-01 2.92880e-01
+ opls_918 CA 6 12.01100 0.210 A 3.55000e-01 2.92880e-01
+ opls_925 CZ 6 12.01100 -0.210 A 3.30000e-01 3.59824e-01
+ opls_926 HC 1 1.00800 0.200 A 2.42000e-01 6.27600e-02
+ opls_927 CZ 6 12.01100 0.010 A 3.30000e-01 8.78640e-01
+ opls_928 CZ 6 12.01100 0.010 A 3.30000e-01 5.64840e-01
+ opls_929 CZ 6 12.01100 0.010 A 3.30000e-01 4.18400e-01
+ opls_930 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
+ opls_931 CZ 6 12.01100 0.000 A 3.30000e-01 8.78640e-01
+ opls_940 N3 7 14.00670 -0.100 A 3.25000e-01 7.11280e-01
+ opls_941 H3 1 1.00800 0.290 A 0.00000e+00 0.00000e+00
+ opls_942 CT 6 12.01100 0.090 A 3.50000e-01 2.76144e-01
+ opls_943 CT 6 12.01100 0.150 A 3.50000e-01 2.76144e-01
+ opls_944 CT 6 12.01100 0.210 A 3.50000e-01 2.76144e-01
+ opls_945 CT 6 12.01100 0.270 A 3.50000e-01 2.76144e-01
+ opls_950 HC 1 1.00800 0.074 A 2.50000e-01 1.25520e-01
+ opls_951 CT 6 12.01100 -0.029 A 3.50000e-01 2.76144e-01
+ opls_952 C 6 12.01100 0.700 A 3.75000e-01 4.39320e-01
+ opls_953 N3 7 14.00670 -0.352 A 3.25000e-01 7.11280e-01
+ opls_954 O2 8 15.99940 -0.709 A 2.96000e-01 8.78640e-01
+ opls_955 H3 1 1.00800 0.317 A 0.00000e+00 0.00000e+00
+ opls_956 F 9 18.99840 -0.220 A 2.94000e-01 2.55224e-01
+ opls_957 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01
+ opls_958 HC 1 1.00800 0.100 A 2.50000e-01 1.25520e-01
+ opls_959 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
+ opls_960 CT 6 12.01100 0.220 A 3.50000e-01 2.76144e-01
+ opls_961 CT 6 12.01100 0.360 A 3.50000e-01 2.76144e-01
+ opls_962 CT 6 12.01100 0.240 A 3.50000e-01 2.76144e-01
+ opls_963 CT 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
+ opls_964 CT 6 12.01100 0.480 A 3.50000e-01 4.05848e-01
+ opls_965 F 9 18.99840 -0.120 A 2.95000e-01 2.21752e-01
+; special dummy-type particles
+ MNH3 MNH3 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
+ MNH2 MNH2 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
+ MCH3A MCH3A 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
+ MCH3B MCH3B 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
+ MW MW 0 0.00000 0.000 A 0.00000e+00 0.00000e+00
+; These ion atomtypes are NOT part of OPLS, but since they are
+; needed for some proteins.
+ Cu2+ Cu2+ 29 63.54600 2.000 A 2.08470e-01 4.76976e+00
+ Fe2+ Fe2+ 26 55.84700 2.000 A 2.59400e-01 5.43920e-02
+; Added by DvdS 05/2005 copied from GROMACS force field.
+ SI SI 14 28.08000 0.000 A 3.38550e-01 2.44704e+00
+; Some esoteric OPLS atomtypes are not freely available (or depreciated).
+; Interaction types involving these have been commented out.
+
+[ bondtypes ]
+; i j func b0 kb
+ OW HW 1 0.09572 502080.0 ; For TIP4F Water - wlj 1/98
+ OW LP 1 0.01750 753120.0 ; -idem-
+ C* HC 1 0.10800 284512.0 ;
+ C C3 1 0.15220 265265.6 ; END
+ C_2 C3 1 0.15220 265265.6 ; END
+ C_3 C3 1 0.15220 265265.6 ; END
+ C CA 1 0.14900 334720.0 ; wlj 8/97
+ C_2 CA 1 0.14900 334720.0 ; wlj 8/97
+ C_3 CA 1 0.14900 334720.0 ; wlj 8/97
+ C CB 1 0.14190 374049.6 ; GUA
+ C_2 CB 1 0.14190 374049.6 ; GUA
+ C_3 CB 1 0.14190 374049.6 ; GUA
+ C CM 1 0.14440 343088.0 ; THY
+ C_2 CM 1 0.14440 343088.0 ; THY
+ C_3 CM 1 0.14440 343088.0 ; THY
+ C CS 1 0.14900 334720.0 ;
+ C_2 CS 1 0.14900 334720.0 ;
+ C_3 CS 1 0.14900 334720.0 ;
+ C CT 1 0.15220 265265.6 ;
+ C_2 CT 1 0.15220 265265.6 ;
+ C_3 CT 1 0.15220 265265.6 ;
+ C CT_2 1 0.15220 265265.6 ; AA Calpha
+ C_3 CT_2 1 0.15220 265265.6 ; AA C-term
+ C N 1 0.13350 410032.0 ; AA
+ C_2 N 1 0.13350 410032.0 ; AA
+ C_3 N 1 0.13350 410032.0 ; AA
+ C N* 1 0.13830 354803.2 ; CYT,URA
+ C_2 N* 1 0.13830 354803.2 ; CYT,URA
+ C_3 N* 1 0.13830 354803.2 ; CYT,URA
+ C NA 1 0.13880 349782.4 ; URAGUA
+ C_2 NA 1 0.13880 349782.4 ; URAGUA
+ C_3 NA 1 0.13880 349782.4 ; URAGUA
+ C NC 1 0.13580 382417.6 ; CYT
+ C_2 NC 1 0.13580 382417.6 ; CYT
+ C_3 NC 1 0.13580 382417.6 ; CYT
+ C O 1 0.12290 476976.0 ; URAGUA,CYT,AA
+ C O_2 1 0.12290 476976.0 ; URAGUA,CYT,AA
+ C O_3 1 0.12290 476976.0 ; URAGUA,CYT,AA
+ C_2 O_2 1 0.12290 476976.0 ;
+ C O2 1 0.12500 548940.8 ; GLU,ASP
+ C_3 O2 1 0.12500 548940.8 ; GLU,ASP
+ C OH 1 0.13640 376560.0 ; TYR
+ NO ON 1 0.12250 460240.0 ; wlj nitro
+ CT NO 1 0.14900 313800.0 ; wlj nitro
+ CA NO 1 0.14600 334720.0 ; wlj nitro
+ CA OH 1 0.13640 376560.0 ;
+ CA OS 1 0.13640 376560.0 ; wlj
+ CB OS 1 0.13600 284512.0 ; wlj
+ CM OS 1 0.13700 376560.0 ; wlj
+ CM OH 1 0.13700 376560.0 ; wlj
+ CA O 1 0.13640 376560.0 ;
+ CA O_2 1 0.13640 376560.0 ;
+ C OS 1 0.13270 179075.2 ; J.Comp.Chem.1990,11,1181 SKF8
+ C_2 OS 1 0.13270 179075.2 ; J.Comp.Chem.1990,11,1181 SKF8
+ C* CB 1 0.14590 324678.4 ; TRP
+ C* CT 1 0.14950 265265.6 ; TRP(OL)
+ CU CT 1 0.15100 265265.6 ;
+ CR CT 1 0.15100 265265.6 ;
+ CS CT 1 0.14950 265265.6 ; wlj
+ C* CW 1 0.13520 456892.8 ; TRP
+ CA CR 1 0.13670 456892.8 ; from pyrrole- wlj
+ CA CS 1 0.14240 392459.2 ; wlj
+ CA CW 1 0.13670 456892.8 ; pyrrole- wlj
+ CQ O 1 0.13640 376560.0 ;
+ CQ O_2 1 0.13640 376560.0 ;
+ CS CW 1 0.13670 456892.8 ; wj/nm
+ CS CS 1 0.14240 392459.2 ; -idem-
+ CS CB 1 0.14240 392459.2 ; -idem-
+ CS HA 1 0.10800 307105.6 ; -idem-
+ CU NB 1 0.13200 343088.0 ; -idem-
+ CU CA 1 0.14210 392459.2 ; -idem-
+ CU HA 1 0.10800 307105.6 ; -idem-
+ NA NB 1 0.13490 334720.0 ; -idem-
+ OS NB 1 0.13990 386601.6 ; -idem-
+ OS CR 1 0.13570 386601.6 ; -idem-
+ C3 C3 1 0.15260 217568.0 ; Ethane
+ C3 NT 1 0.14480 319657.6 ; -idem-
+ CT NT 1 0.14480 319657.6 ; -idem-
+ NT NT 1 0.14450 292880.0 ; wlj
+ CO OS 1 0.13800 267776.0 ; Acetal- wlj 2/93
+ CO C3 1 0.15260 217568.0 ; -idem-
+ CW OS 1 0.13600 284512.0 ; Furan - wlj 4/97
+ C3 CM 1 0.15100 265265.6 ; THY(use std C-C)
+ C3 N 1 0.14490 282001.6 ; TEST!!!!
+ C3 N* 1 0.14750 282001.6 ; 9 methyl bases
+ C3 N2 1 0.14630 282001.6 ; ARG(OL)
+ C3 N3 1 0.14710 307105.6 ;
+ C3 OH 1 0.14250 323004.8 ; SUG(OL),SER
+ C3 OS 1 0.14250 267776.0 ; DMP
+ C3 S 1 0.18100 185769.6 ; MET(OL)
+ C3 SH 1 0.18100 185769.6 ; CYS(OL)
+ CA CA 1 0.14000 392459.2 ; TRP,TYR,PHE
+ CA C! 1 0.14000 392459.2 ;
+ C! C! 1 0.14600 322168.0 ; wlj
+ C! CS 1 0.14600 322168.0 ; wlj
+ C! CU 1 0.14600 322168.0 ; wlj
+ C! CV 1 0.14600 322168.0 ; wlj
+ C! CW 1 0.14600 322168.0 ; wlj
+ C! CR 1 0.14600 322168.0 ; wlj
+ C! C 1 0.14600 322168.0 ; wlj
+ C! C_2 1 0.14600 322168.0 ; wlj
+ C! C_3 1 0.14600 322168.0 ; wlj
+ C! CM 1 0.14600 322168.0 ; wlj
+ C! NA 1 0.14400 322168.0 ; wlj
+ CA CB 1 0.14040 392459.2 ; ADE
+ CA CM 1 0.14330 357313.6 ;
+ CA CN 1 0.14000 392459.2 ; TRP
+ CA CT 1 0.15100 265265.6 ; PHE,TYR
+ CA CY 1 0.14900 265265.6 ; wlj
+ CW CT 1 0.15040 265265.6 ; jtr: HID CB-CG
+ CV CT 1 0.15040 265265.6 ; jtr: HIE CB-CG
+ CX CT 1 0.15040 265265.6 ; jtr: HIP CB-CG
+ CX CA 1 0.15040 265265.6 ;
+ CX CX 1 0.13700 435136.0 ; copy from CV-CW for HIP
+ CX NA 1 0.13810 357313.6 ; jtr- HIP
+ CX HA 1 0.10800 307105.6 ; jtr- HIP
+ CA NY 1 0.13850 319657.6 ; jtr- neutral Arg; MLL
+ CA NZ 1 0.12610 418400.0 ; jtr- neutral Arg; MLL
+ NY H 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
+ NY H3 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
+ NZ H 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
+ NZ H3 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
+ CT NY 1 0.14480 319657.6 ; jtr- neutral Arg; MLL
+ CA N2 1 0.13400 402500.8 ; ARG
+ CQ N2 1 0.13400 402500.8 ; wlj
+ CR N2 1 0.13400 402500.8 ; wlj
+ CA NT 1 0.13400 402500.8 ; wj/rr anilines
+ CA NA 1 0.13810 357313.6 ; GUA
+ CQ N 1 0.13810 357313.6 ; wlj
+ CA NC 1 0.13390 404174.4 ; ADE,GUA,CYT
+ C! NC 1 0.13390 404174.4 ; wlj
+ NC NC 1 0.13200 418400.0 ; wlj pyridazine
+ NC NZ 1 0.12400 460240.0 ; wlj azide
+ NZ NZ 1 0.11200 460240.0 ; wlj azide
+ CA HA 1 0.10800 307105.6 ; PHE, etc.
+ CB CB 1 0.13700 435136.0 ; ADE,GUA
+ CR CS 1 0.13700 435136.0 ; wj
+ CV CW 1 0.13700 435136.0 ; wlj imidazole
+ CB CN 1 0.14190 374049.6 ; TRP
+ CB N* 1 0.13740 364844.8 ; ADE,GUA
+ CB NA 1 0.13740 364844.8 ; wlj
+ CB NB 1 0.13910 346435.2 ; ADE,GUA,HIS
+ CB NC 1 0.13540 385764.8 ; ADE,GUA
+ CR NC 1 0.13540 385764.8 ; wj
+ CW CW 1 0.13750 428441.6 ;
+ CK HA 1 0.10800 284512.0 ;
+ CK H5 1 0.10800 307105.6 ;
+ CK N* 1 0.13710 368192.0 ;
+ CK NA 1 0.13710 368192.0 ;
+ CK NB 1 0.13040 442667.2 ;
+ CM CM 1 0.13400 459403.2 ; wlj
+ CM C= 1 0.13400 459403.2 ; wlj
+ CW C= 1 0.13650 459403.2 ;
+ C= C= 1 0.14600 322168.0 ; wlj 1,3-diene 3/97
+ C C 1 0.15100 292880.0 ; wlj oxalic acid, etc.
+ C C_2 1 0.15100 292880.0 ; wlj oxalic acid, etc.
+ C C_3 1 0.15100 292880.0 ; wlj oxalic acid, etc.
+ C= C 1 0.14600 322168.0 ; wlj acrolein
+ C= C_2 1 0.14600 322168.0 ; wlj acrolein
+ C= C_3 1 0.14600 322168.0 ; wlj acrolein
+ CT C+ 1 0.14600 445847.0 ; wlj- JACS 94, 4632 (1972)
+ C+ HC 1 0.10840 445847.0 ; wlj- -idem-
+ CM CT 1 0.15100 265265.6 ; wlj
+ C= CT 1 0.15100 265265.6 ; wlj
+ CM HC 1 0.10800 284512.0 ; wlj
+ CM H4 1 0.10800 307105.6 ;
+ C= HC 1 0.10800 284512.0 ; wlj
+ HC C 1 0.10900 284512.0 ; wlj 7/96
+ HC C_2 1 0.10900 284512.0 ; wlj 7/96
+ HC C_3 1 0.10900 284512.0 ; wlj 7/96
+ CT CZ 1 0.14700 326352.0 ; wlj 9/98 do 11/98
+ CA CZ 1 0.14510 334720.0 ; wlj 9/98
+ CY CZ 1 0.14510 334720.0 ; wlj
+ CZ NZ 1 0.11570 543920.0 ; wlj 9/98
+ CZ CZ 1 0.12100 962320.0 ; do 11/98- JPOC, 9, 191 (1996)
+ HC CZ 1 0.10800 351456.0 ; do 01/99- JPOC, 9, 191 (1996)
+ CM N* 1 0.13650 374886.4 ;
+ CM NA 1 0.13650 374886.4 ; copy from above for CytH+ (jtr 5-14-91)
+ CN NA 1 0.13800 358150.4 ; TRP
+ CQ HA 1 0.10800 307105.6 ;
+ CQ H5 1 0.10800 307105.6 ;
+ CQ NC 1 0.13240 420073.6 ;
+ CR HA 1 0.10800 307105.6 ;
+ CR H5 1 0.10800 307105.6 ;
+ CR NA 1 0.13430 399153.6 ; HIS
+ CR NB 1 0.13350 408358.4 ; HIS(MOD)
+ CT CT 1 0.15290 224262.4 ; CHARMM 22 parameter file
+ CT CT_2 1 0.15290 224262.4 ; AA Calpha
+ CT CT_3 1 0.15290 224262.4 ; Pro CD
+ CT CT_4 1 0.15290 224262.4 ; Trifluoroethanol
+ CT HC 1 0.10900 284512.0 ; CHARMM 22 parameter file
+ CT_2 HC 1 0.10900 284512.0 ; AA Calpha
+ CT_3 HC 1 0.10900 284512.0 ; Pro CD
+ CT_4 HC 1 0.10900 284512.0 ; Trifluoroethanol
+ CT_3 N 1 0.14490 282001.6 ; Pro CD
+ CT_3 NT 1 0.14490 282001.6 ; Pro CD
+ CT N 1 0.14490 282001.6 ;
+ CT_2 N 1 0.14490 282001.6 ; AA Calpha
+ CT_2 NT 1 0.14480 319657.6 ; -idem-
+ CT NC 1 0.14490 282001.6 ; wj azide
+ CY N 1 0.14490 282001.6 ; wj
+ CT N* 1 0.14750 282001.6 ;
+ CT NA 1 0.14750 282001.6 ; copy from above for CytH+ (jtr 5-14-91)
+ CT N2 1 0.14630 282001.6 ; ARG(OL)
+ CT N3 1 0.14710 307105.6 ; LYS(OL)
+ CT_2 N3 1 0.14710 307105.6 ; AA Calpha
+ CT_3 N3 1 0.14710 307105.6 ; Pro CD
+ CT OH 1 0.14100 267776.0 ;
+ CT_4 OH 1 0.14100 267776.0 ; ifluoroethanol
+ NT OH 1 0.14500 267776.0 ; wlj
+ NT OS 1 0.14500 267776.0 ; wlj
+ N OH 1 0.13800 334720.0 ; wlj
+ CT OS 1 0.14100 267776.0 ;
+ CT S 1 0.18100 185769.6 ; CYX(OL)
+ CY S 1 0.18100 185769.6 ; wj
+ CR S 1 0.17600 209200.0 ; wlj
+ CW S 1 0.17400 209200.0 ; wlj
+ CA SH 1 0.17400 209200.0 ; wlj
+ CT SH 1 0.18100 185769.6 ; CYS(OL)
+ CT Cl 1 0.17810 205016.0 ; wlj- from MM2 (Tet 31, 1971 (75))
+ CA Cl 1 0.17250 251040.0 ; wlj
+ CM Cl 1 0.17250 251040.0 ; wlj
+ C Cl 1 0.17900 251040.0 ; wlj
+ C_2 Cl 1 0.17900 251040.0 ; wlj
+ C_3 Cl 1 0.17900 251040.0 ; wlj
+ CZ Cl 1 0.16370 276144.0 ; wlj
+ CT Br 1 0.19450 205016.0 ; wlj
+ CA Br 1 0.18700 251040.0 ; wlj
+ CM Br 1 0.19000 251040.0 ; wlj
+ C Br 1 0.19800 251040.0 ;
+ C_2 Br 1 0.19800 251040.0 ;
+ C_3 Br 1 0.19800 251040.0 ;
+ CZ Br 1 0.17840 276144.0 ; wlj
+ CA I 1 0.20800 230120.0 ; wlj
+ CV HA 1 0.10800 307105.6 ;
+ CV H4 1 0.10800 307105.6 ;
+ CV NB 1 0.13940 343088.0 ; ADE,GUA,HIS
+ CW NB 1 0.13940 343088.0 ;
+ CW H4 1 0.10800 307105.6 ;
+ CW HA 1 0.10800 307105.6 ; pyrrole- wlj
+ CW NA 1 0.13810 357313.6 ; TRP,HIS
+ CW N 1 0.13810 357313.6 ;
+ CY CY 1 0.15090 217568.0 ; cyclopropanes- wlj
+ CY CT 1 0.15100 234304.0 ; -idem-
+ CY HC 1 0.10880 284512.0 ; -idem-
+ H N 1 0.10100 363171.2 ;
+ H N3 1 0.10100 363171.2 ;
+ H N* 1 0.10100 363171.2 ;
+ H N2 1 0.10100 363171.2 ; URA,GUA,HIS
+ H NA 1 0.10100 363171.2 ; URA,GUA,HIS
+ H NT 1 0.10100 363171.2 ;
+ H3 N2 1 0.10100 363171.2 ; ADE,GUA,CYT,GLN,ASN,ARG
+ H3 N3 1 0.10100 363171.2 ; LYS(OL)
+ HO OH 1 0.09450 462750.4 ; SUG(OL) wlj mod 0.96-> 0.945
+ HO OS 1 0.09450 462750.4 ; SUG(OL) 6/6/94
+ HS SH 1 0.13360 229283.2 ; CYS(OL)
+ LP S 1 0.06790 502080.0 ;
+ LP SH 1 0.06790 502080.0 ;
+ O2 P 1 0.14800 439320.0 ; SUG(OL)
+ O P 1 0.14800 439320.0 ;
+ OH P 1 0.16100 192464.0 ; SUG(OL)
+ OS P 1 0.16100 192464.0 ; SUG(OL)
+ CT P 1 0.18430 177401.6 ; wlj 11/95 MM3 based JACS 114, 8536 (92)
+ CA P 1 0.17800 184096.0 ;
+ CT P+ 1 0.18200 177401.6 ; wlj 9/97
+ S S 1 0.20380 138908.8 ; CYX(OL) SCHERAGA
+ CT C3 1 0.15260 217568.0 ; Added DSM (from C3-CH)
+ CA NB 1 0.13910 346435.2 ; Added DSM (from CB-NB)
+ CA N 1 0.13810 357313.6 ; Added DSM (from GUA)
+ CB CT 1 0.15100 265265.6 ; Added DSM (from CA-CT)
+ CT F 1 0.13320 307105.6 ; PAK CT-F for CHF3 (emd 5-09-94)
+ CA F 1 0.13540 351456.0 ; wlj
+ CM F 1 0.13400 351456.0 ; wlj
+ CZ F 1 0.12790 376560.0 ; wlj
+ C F 1 0.13570 351456.0 ; wlj
+ C_2 F 1 0.13570 351456.0 ; wlj
+ C_3 F 1 0.13570 351456.0 ; wlj
+ CT CO 1 0.15290 224262.4 ; =CT-CT- wd 3/95
+ OH CO 1 0.13800 267776.0 ; =CO-OS- wd 3/96
+ HC CO 1 0.10900 284512.0 ; =CT-HC- wd 3/95
+ SY C3 1 0.18100 185769.6 ;
+ SY CA 1 0.17700 284512.0 ;
+ SY OY 1 0.14400 585760.0 ;
+ SZ OY 1 0.15300 585760.0 ;
+ SY N 1 0.16700 363171.2 ;
+ SY CT 1 0.17700 284512.0 ;
+ SZ CT 1 0.17900 284512.0 ;
+ U OU 1 0.18000 418400.0 ; J Phys Chem 97, 5685 (1993)
+ CA S 1 0.17600 209200.0 ; thioanisole
+ CM S 1 0.17600 209200.0 ;
+ CM CY 1 0.15100 265265.6 ;
+ CY NT 1 0.14480 319657.6 ;
+ SY NT 1 0.17700 284512.0 ;
+ C NT 1 0.15220 265265.6 ;
+ C_2 NT 1 0.15220 265265.6 ;
+ C_3 NT 1 0.15220 265265.6 ;
+ C CW 1 0.14900 334720.0 ;
+ C_2 CW 1 0.14900 334720.0 ;
+ C_3 CW 1 0.14900 334720.0 ;
+
+[ constrainttypes ]
+; this section is implemented manually from bond & angle values
+; account for larger inertia with heavy hydrogens
+; no heavy hydrogens.
+; constraints for the rigid NH3 groups
+ MNH3 CT 2 0.158255
+ MNH3 CT_2 2 0.158255
+ MNH3 MNH3 2 0.080236
+; constraints for rigid umbrella-shaped NH2 group
+ MNH2 CT 2 0.152820
+ MNH2 CT_2 2 0.152820
+ MNH2 MNH2 2 0.067542
+; constraints for 1st type rigid CH3 (angle *-CT-HC is 109.5)
+ MCH3A C 2 0.166040
+ MCH3A C_2 2 0.166040
+ MCH3A CW 2 0.164312
+ MCH3A CV 2 0.164312
+ MCH3A CS 2 0.163448
+ MCH3A CA 2 0.164888
+ MCH3A CB 2 0.164888
+ MCH3A N 2 0.159040
+ MCH3A S 2 0.193874
+ MCH3A MCH3A 2 0.092160
+; constraints for 2nd type rigid CH3 (angle *-CT-HC is 110.7)
+ MCH3B CT 2 0.167031
+ MCH3B CT_2 2 0.167031
+ MCH3B CT_3 2 0.167031
+ MCH3B CO 2 0.167031
+ MCH3B MCH3B 2 0.091456
+; angle-derived constraints for OH and SH groups in proteins
+; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
+ N HO 2 0.18682
+ C HO 2 0.19393
+ CA HO 2 0.19393
+ CT HO 2 0.19305
+ CO HO 2 0.19039
+ CT HS 2 0.23593
+ CA HS 2 0.23018
+
+[ angletypes ]
+; i j k func th0 cth
+ HW OW HW 1 109.500 627.600 ; For TIP4F Water - wj 1/98
+ HW OW LP 1 54.750 418.400 ; For TIP4F Water - wj 1/98
+ OU U OU 1 180.000 1255.200 ; J Phys Chem 97, 5685 (1993)
+ HC C* CW 1 126.800 292.880 ;
+ HC C* CB 1 126.800 292.880 ;
+ HC CS CW 1 126.800 292.880 ;
+ HC CS CB 1 126.800 292.880 ;
+ HA CA CW 1 126.900 292.880 ; wlj - pyrrole
+ HC C= CW 1 122.000 292.880 ; wlj
+ HA CW CA 1 130.700 292.880 ; wlj
+ HA CW C= 1 130.700 292.880 ; wlj
+ HA CW NA 1 121.600 292.880 ; wlj
+ CT CW NA 1 121.600 585.760 ; wlj
+ C! CW NA 1 121.600 585.760 ; wlj
+ CT CW OS 1 121.600 585.760 ; wlj
+ C! CW OS 1 121.600 585.760 ; wlj
+ CA CW NA 1 121.600 585.760 ; wlj
+ HA CW CV 1 130.700 292.880 ; wlj - imidazole
+ HA CV CW 1 128.200 292.880 ; wlj
+ HC CT CZ 1 108.500 292.880 ; wlj
+ CT CT CR 1 114.000 527.184 ;
+ CT CT CZ 1 112.700 488.273 ; wlj
+ CT CZ CZ 1 180.000 1255.200 ; do 11/98 - JPOC, 9, 191(1996)
+ CA CZ CZ 1 180.000 1338.880 ; wlj
+ HC CZ CZ 1 180.000 937.216 ; do 1/99 - JPOC, 9, 191(1996)
+ CA CA CZ 1 120.000 585.760 ; wlj
+ CA CA CR 1 120.000 527.184 ;
+ CA CA CX 1 120.000 711.280 ;
+ CA CR NB 1 111.000 585.760 ; wlj
+ CT CZ NZ 1 180.000 1255.200 ; wlj
+ N2 CZ NZ 1 180.000 1255.200 ; wlj
+ CA CZ NZ 1 180.000 1255.200 ; wlj
+ CT CX NA 1 121.600 585.760 ; jtr - copy from CT-CW-NA for HIP
+ HA CX CX 1 130.700 292.880 ; jtr - copy from HA-CW-CV for HIP
+ CX CX NA 1 106.300 585.760 ; jtr - copy from CV-CW-NA for HIP
+ CX NA CR 1 109.800 585.760 ; jtr - copy from CW-NA-CR for HIP
+ C3 C N 1 116.600 585.760 ; ACET(OL) BENEDETTI
+ C3 C O 1 120.400 669.440 ; ACET(OL)
+ C3 C O_2 1 120.400 669.440 ; ACET(OL)
+ C3 C O_3 1 120.400 669.440 ; ACET(OL)
+ C3 C_2 O_2 1 120.400 669.440 ; ACET(OL)
+ C3 C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
+ CA C CA 1 120.000 711.280 ; TYR(OL) GELIN
+ CA C_2 CA 1 120.000 711.280 ; TYR(OL) GELIN
+ CA C OH 1 120.000 585.760 ; TYR(OL) GELIN
+ CA CA O 1 120.000 585.760 ;
+ CA CA OH 1 120.000 585.760 ;
+ CA CA SH 1 120.000 585.760 ; wlj
+ CA CA OS 1 120.000 585.760 ; wlj
+ CM CM OS 1 123.000 585.760 ; wlj
+ C= CM OS 1 123.000 585.760 ; wlj
+ CM CM OH 1 123.000 585.760 ; wlj
+ C= CM OH 1 123.000 585.760 ; wlj
+ CB C NA 1 111.300 585.760 ; GUA
+ CB C_2 NA 1 111.300 585.760 ; GUA
+ CB C O 1 128.800 669.440 ; GUA
+ CB C O_2 1 128.800 669.440 ; GUA
+ CB C O_3 1 128.800 669.440 ; GUA
+ CB C_2 O_2 1 128.800 669.440 ; GUA
+ CB C N 1 111.300 585.760 ; wlj
+ CS C O 1 128.200 669.440 ; wj
+ CS C O_2 1 128.200 669.440 ; wj
+ CS C O_3 1 128.200 669.440 ; wj
+ CS C_2 O_2 1 128.200 669.440 ; wj
+ CM C NA 1 114.100 585.760 ; THY
+ CM C_2 NA 1 114.100 585.760 ; THY
+ CM C O 1 125.300 669.440 ; THY
+ CM C O_2 1 125.300 669.440 ; THY
+ CM C O_3 1 125.300 669.440 ; THY
+ CM C_2 O_2 1 125.300 669.440 ; THY
+ CM C C 1 117.200 669.440 ; (JP 1-6-91)
+ CM C C_2 1 117.200 669.440 ; (JP 1-6-91)
+ CM C C_3 1 117.200 669.440 ; (JP 1-6-91)
+ CM C_2 C 1 117.200 669.440 ; (JP 1-6-91)
+ CM C_2 C_2 1 117.200 669.440 ; (JP 1-6-91)
+ CM C_2 C_3 1 117.200 669.440 ; (JP 1-6-91)
+ CM C OH 1 108.000 585.760 ;
+ C= C O 1 124.000 669.440 ; wlj
+ C= C O_2 1 124.000 669.440 ; wlj
+ C= C O_3 1 124.000 669.440 ; wlj
+ C= C_2 O_2 1 124.000 669.440 ; wlj
+ C= C OH 1 108.000 585.760 ;
+ C= C HC 1 116.000 669.440 ; wlj
+ C= C_2 HC 1 116.000 669.440 ; wlj
+ CT C N 1 116.600 585.760 ;
+ CT_2 C N 1 116.600 585.760 ;
+ CA C N 1 115.500 585.760 ; wlj 8/97 benzamide
+ CM C N 1 115.500 585.760 ; wlj
+ CT C O 1 120.400 669.440 ;
+ CT C O_2 1 120.400 669.440 ;
+ CT C O_3 1 120.400 669.440 ;
+ CT C_2 O_2 1 120.400 669.440 ;
+ CT_2 C O 1 120.400 669.440 ;
+ CT_2 C O_2 1 120.400 669.440 ;
+ CT_2 C O_3 1 120.400 669.440 ;
+ CT_2 C_2 O_2 1 120.400 669.440 ; 4
+ CA C O 1 120.400 669.440 ; wlj
+ CA C O_2 1 120.400 669.440 ; wlj
+ CA C O_3 1 120.400 669.440 ; wlj
+ CA C_2 O_2 1 120.400 669.440 ; wlj
+ CT NO ON 1 117.500 669.440 ; wlj nitro
+ CA NO ON 1 117.500 669.440 ; wlj nitro
+ CT CT NO 1 111.100 527.184 ; wlj nitro
+ HC CT NO 1 105.000 292.880 ; wlj nitro
+ CA CA NO 1 120.000 711.280 ; wlj nitro
+ HC C N 1 114.000 334.720 ; wlj
+ HC C OS 1 115.000 334.720 ; -idem-
+ HC C_2 OS 1 115.000 334.720 ; -idem-
+ HC C OH 1 115.000 334.720 ; -idem-
+ O C HC 1 123.000 292.880 ; wlj
+ O_2 C HC 1 123.000 292.880 ; wlj
+ O_3 C HC 1 123.000 292.880 ; wlj
+ O_2 C_2 HC 1 123.000 292.880 ; wlj
+ NC C HC 1 122.000 292.880 ; wlj
+ NC C_2 HC 1 122.000 292.880 ; wlj
+ CT C OH 1 108.000 585.760 ; RCOOH wlj 2/15/95
+ CT_2 C OH 1 108.000 585.760 ;
+ CT C CT 1 116.000 585.760 ; wlj 7/96
+ CT C_2 CT 1 116.000 585.760 ; wlj 7/96
+ CT C CA 1 116.000 585.760 ; wlj
+ CT C_2 CA 1 116.000 585.760 ; wlj
+ C= C CT 1 116.000 585.760 ; wlj
+ C= C_2 CT 1 116.000 585.760 ; wlj
+ CT C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
+ CT_2 C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
+ CT CT Cl 1 109.800 577.392 ; wlj - from MM2
+ C CT Cl 1 109.800 577.392 ; wlj
+ C CT_2 Cl 1 109.800 577.392 ;
+ CA CA Cl 1 120.000 627.600 ;
+ CM CM Cl 1 121.500 627.600 ;
+ Cl CM HC 1 114.000 502.080 ;
+ Cl CT Cl 1 111.700 652.704 ;
+ HC CT Cl 1 107.600 426.768 ;
+ CT CT Br 1 110.000 577.392 ;
+ C CT Br 1 109.800 577.392 ;
+ C_2 CT Br 1 109.800 577.392 ;
+ C_3 CT Br 1 109.800 577.392 ;
+ CT C Cl 1 109.000 627.600 ;
+ CT C_2 Cl 1 109.000 627.600 ; wlj
+ CT C Br 1 109.000 627.600 ; wlj
+ CT C_2 Br 1 109.000 627.600 ; wlj
+ O C Cl 1 119.000 627.600 ; wlj
+ O_2 C Cl 1 119.000 627.600 ; wlj
+ O_3 C Cl 1 119.000 627.600 ; wlj
+ O_2 C_2 Cl 1 119.000 627.600 ; wlj
+ O C Br 1 119.000 627.600 ; wlj
+ O_2 C Br 1 119.000 627.600 ; wlj
+ O_3 C Br 1 119.000 627.600 ; wlj
+ O_2 C_2 Br 1 119.000 627.600 ; wlj
+ CA CA Br 1 120.000 627.600 ; wlj
+ CM CM Br 1 120.000 627.600 ; wlj
+ Br CM HC 1 114.000 502.080 ; wlj
+ Br CT Br 1 111.700 652.704 ; wlj
+ HC CT Br 1 107.600 426.768 ; wlj
+ CA CA I 1 120.000 627.600 ; wlj
+ CA CA F 1 120.000 669.440 ; wlj
+ CM CM F 1 121.500 669.440 ; wlj
+ C CM F 1 121.500 669.440 ; wlj
+ F CM HC 1 112.000 418.400 ; wlj
+ F CM F 1 108.000 669.440 ; wlj
+ F C O 1 121.000 669.440 ; wlj
+ F C O_2 1 121.000 669.440 ; wlj
+ F C O_3 1 121.000 669.440 ; wlj
+ F C_2 O_2 1 121.000 669.440 ; wlj
+ F C CT 1 111.000 669.440 ; wlj
+ F C_2 CT 1 111.000 669.440 ; wlj
+ N C O 1 122.900 669.440 ; AA(OL)
+ N C O_2 1 122.900 669.440 ; AA(OL)
+ N C O_3 1 122.900 669.440 ; AA(OL)
+ N C_2 O_2 1 122.900 669.440 ; AA(OL)
+ N C N 1 114.200 585.760 ; copy from above for Urea (jtr 5-14-91)
+ N C_2 N 1 114.200 585.760 ; copy from above for Urea (jtr 5-14-91)
+ N* C NA 1 115.400 585.760 ; URA
+ N* C_2 NA 1 115.400 585.760 ; URA
+ N* C NC 1 118.600 585.760 ; CYT
+ N* C_2 NC 1 118.600 585.760 ; CYT
+ NA C NA 1 118.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
+ NA C_2 NA 1 118.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
+ N* C O 1 120.900 669.440 ; URA,CYT
+ N* C O_2 1 120.900 669.440 ; URA,CYT
+ N* C O_3 1 120.900 669.440 ; URA,CYT
+ N* C_2 O_2 1 120.900 669.440 ; URA,CYT
+ NA C O 1 120.600 669.440 ; URA(2),GUA
+ NA C O_2 1 120.600 669.440 ; URA(2),GUA
+ NA C O_3 1 120.600 669.440 ; URA(2),GUA
+ NA C_2 O_2 1 120.600 669.440 ; URA(2),GUA
+ NC C O 1 122.500 669.440 ; CYT
+ NC C O_2 1 122.500 669.440 ; CYT
+ NC C O_3 1 122.500 669.440 ; CYT
+ NC C_2 O_2 1 122.500 669.440 ; CYT
+ NC C NA 1 118.600 585.760 ;
+ NC C_2 NA 1 118.600 585.760 ;
+ NA CM H4 1 119.100 292.880 ;
+ N CA HA 1 119.100 292.880 ; wlj
+ ON NO ON 1 125.000 669.440 ; wlj nitro
+ O_3 C OH 1 121.000 669.440 ; RCOOH wlj 2/15/95
+ O2 C_3 O2 1 126.000 669.440 ; GLU(OL) SCH JPC 79,2379
+ CB C* CT 1 128.600 585.760 ; TRP(OL)
+ CB C* CW 1 106.400 711.280 ; TRP(OL)
+ CT C* CW 1 125.000 585.760 ; TRP(OL)
+ CB CS CT 1 128.600 585.760 ;
+ CB CS CW 1 106.400 711.280 ;
+ CT CS CW 1 125.000 585.760 ; TRP(OL)
+ CT CT NT 1 109.470 470.281 ; wlj - MM3 based - JACS 112, 8314 (90)
+ C3 CT NT 1 109.470 470.281 ; wlj - MM3 based - JACS 112, 8314 (90)
+ CT CT_2 NT 1 109.470 470.281 ;
+ C CA CA 1 120.000 711.280 ; TYR(OL)
+ C_2 CA CA 1 120.000 711.280 ; TYR(OL)
+ C_3 CA CA 1 120.000 711.280 ; TYR(OL)
+ C CA HA 1 120.000 292.880 ;
+ C_2 CA HA 1 120.000 292.880 ;
+ C_3 CA HA 1 120.000 292.880 ;
+ CA CA CA 1 120.000 527.184 ; PHE(OL)
+ CA C! CA 1 120.000 527.184 ; wlj
+ CA C! C! 1 120.000 527.184 ; wlj
+ CA CA C! 1 120.000 527.184 ; wlj
+ CA C! CR 1 120.000 527.184 ; wlj
+ CA C! CS 1 120.000 527.184 ; wlj
+ CA C! CW 1 120.000 527.184 ; wlj
+ CA C! CU 1 120.000 527.184 ; wlj
+ CA C! CV 1 120.000 527.184 ; wlj
+ CA CA CB 1 120.000 527.184 ; TRP(OL)
+ CA CA CN 1 120.000 711.280 ; TRP(OL)
+ CA CA CM 1 124.000 585.760 ; wlj/mp
+ CA CM CT 1 119.700 711.280 ; wlj/mp
+ CA CM C= 1 117.000 711.280 ;
+ CA CA CT 1 120.000 585.760 ; PHE(OL)
+ CA CA NT 1 120.100 585.760 ; wlj/rr anilines
+ CA CA HA 1 120.000 292.880 ;
+ C! CA HA 1 120.000 292.880 ; wlj
+ CT NC CQ 1 118.600 585.760 ;
+ CT NC NZ 1 120.000 585.760 ; wlj azide
+ NC NZ NZ 1 180.000 836.800 ; wlj azide
+ CT CT NC 1 109.000 543.920 ; wlj azide
+ NC CA HA 1 116.000 292.880 ; wlj 12/96 based on pyridine
+ CA CA NC 1 124.000 585.760 ; wlj -idem-
+ CA C! NC 1 124.000 585.760 ; wlj -idem-
+ C! CA NC 1 124.000 585.760 ; wlj -idem-
+ C! C! NC 1 124.000 585.760 ; wlj -idem-
+ CA NC CA 1 117.000 585.760 ; wlj -idem-
+ CA NC C! 1 117.000 585.760 ; wlj -idem-
+ CA NC CY 1 125.800 585.760 ; wlj
+ CA CA CW 1 107.400 585.760 ; wlj 1/97 based on pyrrole
+ CV NA H 1 120.000 292.880 ;
+ CW NA CW 1 109.800 585.760 ; wlj -idem-
+ CW NA CT 1 125.800 585.760 ;
+ CV CW NA 1 106.300 585.760 ; wlj 1/97 based on imidazole
+ CV CW N 1 106.300 585.760 ; wlj imidazole
+ CW CV NB 1 111.000 585.760 ; wlj -idem-
+ CW NA CR 1 109.800 585.760 ; wlj -idem-
+ CB NA CR 1 109.800 585.760 ; wlj
+ CW C= C= 1 106.000 292.880 ; wlj
+ CA NA CK 1 109.800 585.760 ; wlj
+ NC CA CT 1 116.000 585.760 ; wlj
+ NC CQ CT 1 115.500 585.760 ; wlj
+ NC CQ O 1 122.500 669.440 ;
+ NB CV CT 1 124.500 585.760 ; wlj
+ CA CV NB 1 111.000 585.760 ; wlj
+ CA NC NC 1 117.000 585.760 ; wlj pyridazine
+ CT NC NC 1 117.000 585.760 ; wlj azo
+ OS CW CS 1 110.600 585.760 ; wlj
+ OS CW CA 1 110.600 585.760 ; wlj
+ OS CW C= 1 110.000 585.760 ; wlj furan
+ CW OS CW 1 106.500 585.760 ; wlj furan
+ CW OS CB 1 106.500 585.760 ; wlj furan
+ CR OS CB 1 106.500 585.760 ; wlj furan
+ OS CW HA 1 113.400 292.880 ; wlj furan
+ S CW HA 1 113.400 292.880 ; wlj
+ S CR CA 1 111.000 585.760 ; wlj
+ S CR HA 1 113.400 292.880 ; wlj
+ S CW CV 1 111.000 585.760 ; wlj
+ S CW CS 1 111.000 585.760 ; wlj
+ S CW N 1 115.000 585.760 ;
+ NA CW CS 1 107.700 585.760 ; wj/nm
+ CW CS CS 1 107.300 585.760 ; -idem-
+ CW CS HA 1 125.700 292.880 ; -idem-
+ CW CS C! 1 125.700 585.760 ; -idem-
+ CS CW C! 1 132.100 585.760 ; -idem-
+ CS CS C! 1 127.500 585.760 ; -idem-
+ CS CW HA 1 132.100 292.880 ; -idem-
+ CS CW CT 1 132.100 585.760 ; -idem-
+ CS CW CA 1 132.100 585.760 ; -idem-
+ CS CS HA 1 127.500 292.880 ; -idem-
+ CU NB NA 1 104.100 585.760 ; -idem-
+ CW NB NA 1 104.100 585.760 ; -idem-
+ NB CU HA 1 118.900 292.880 ; -idem-
+ NB CU CA 1 111.900 585.760 ; -idem-
+ NB CU CT 1 118.900 585.760 ; -idem-
+ NB CW CT 1 118.900 585.760 ; -idem-
+ NB CW S 1 115.000 585.760 ;
+ CU CS CW 1 103.800 585.760 ; -idem-
+ CW CS CW 1 103.800 585.760 ; -idem-
+ NB CU CS 1 111.900 585.760 ; -idem-
+ NB CW CS 1 111.900 585.760 ; -idem-
+ CA CU HA 1 128.600 292.880 ; -idem-
+ CU CA HA 1 128.200 292.880 ; -idem-
+ CU CA CW 1 103.800 585.760 ; -idem-
+ CU NB OS 1 105.300 585.760 ; -idem-
+ NB NA CW 1 113.100 468.608 ; -idem-
+ CB NA NB 1 113.100 468.608 ; -idem-
+ CR NA CT 1 125.800 585.760 ;
+ CR NA NB 1 113.100 468.608 ; -idem-
+ NB NA H 1 118.400 468.608 ; -idem-
+ NB NA CA 1 118.400 585.760 ; -idem-
+ NB NA CT 1 118.400 585.760 ; -idem-
+ CW OS NB 1 108.900 585.760 ; -idem-
+ NB CR OS 1 115.000 585.760 ; -idem-
+ NB CR S 1 115.000 585.760 ; -idem-
+ CR OS CW 1 104.000 585.760 ; -idem-
+ CV CW OS 1 108.000 585.760 ; -idem-
+ HA CR OS 1 117.000 292.880 ; -idem-
+ OS CM HC 1 114.500 292.880 ;
+ CB CA HA 1 120.000 292.880 ;
+ CB CA N2 1 123.500 585.760 ; ADE
+ CB CA NC 1 117.300 585.760 ; ADE
+ CM CA N2 1 120.100 585.760 ;
+ CA CA N2 1 120.100 585.760 ; wlj
+ CM CA NC 1 121.500 585.760 ;
+ CM CA NA 1 121.500 585.760 ; copy from above for CytH+ (jtr 5-14-91)
+ CN CA HA 1 120.000 292.880 ;
+ NY CA NY 1 111.800 585.760 ; jtr: neutral ARG
+ NZ CA NY 1 124.100 585.760 ; jtr: neutral ARG
+ CA NZ H 1 113.000 292.880 ; jtr: neutral ARG
+ CA NZ H3 1 113.000 292.880 ; jtr: neutral ARG
+ CA NY H 1 112.500 418.400 ; jtr: neutral ARG
+ CA NY H3 1 112.500 418.400 ; jtr: neutral ARG
+ CA NY CT 1 120.500 418.400 ; jtr: neutral ARG
+ H NY H 1 106.400 364.845 ; jtr: neutral ARG
+ H3 NY H3 1 106.400 364.845 ; jtr: neutral ARG
+ CT NY H 1 109.500 292.880 ; jtr: neutral ARG
+ CT NY H3 1 109.500 292.880 ; jtr: neutral ARG
+ CT CT NY 1 111.200 669.440 ; jtr: neutral ARG
+ HC CT NY 1 109.500 292.880 ; jtr: neutral ARG
+ N2 CA N2 1 120.000 585.760 ; ARG(OL)
+ N2 CA NA 1 116.000 585.760 ; GUA
+ N2 CA NC 1 119.300 585.760 ; ADE,GUA
+ N2 CQ NC 1 119.300 585.760 ; wlj
+ N2 CQ N 1 116.000 585.760 ; wlj
+ NA CA NC 1 123.300 585.760 ; GUA
+ C CB CB 1 119.200 711.280 ; GUA
+ C_2 CB CB 1 119.200 711.280 ; GUA
+ C_3 CB CB 1 119.200 711.280 ; GUA
+ C CB NB 1 130.000 585.760 ; GUA
+ C_2 CB NB 1 130.000 585.760 ; GUA
+ C_3 CB NB 1 130.000 585.760 ; GUA
+ N CQ NC 1 123.300 585.760 ; wlj
+ C CS CW 1 130.000 585.760 ; wj
+ C_2 CS CW 1 130.000 585.760 ; wj
+ C_3 CS CW 1 130.000 585.760 ; wj
+ C CB CW 1 130.000 585.760 ; wj
+ C_2 CB CW 1 130.000 585.760 ; wj
+ C_3 CB CW 1 130.000 585.760 ; wj
+ C* CB CA 1 134.900 711.280 ; TRP(OL)
+ CA CB CA 1 134.900 711.280 ; TRP(OL)
+ C* CB CN 1 108.800 711.280 ; TRP(OL)
+ CS CB CA 1 134.900 711.280 ;
+ CS CB CN 1 108.800 711.280 ;
+ CA CB CB 1 117.300 711.280 ; ADE
+ CA CB CN 1 116.200 711.280 ; TRP
+ CA CB NB 1 132.400 585.760 ; ADE
+ CB CB N* 1 106.200 585.760 ; GUA,ADE
+ CB CB NA 1 106.200 585.760 ; wlj
+ CS CR NA 1 106.200 585.760 ; wj
+ CR CS CW 1 110.400 585.760 ; wj
+ CB CB NC 1 127.700 585.760 ; GUA,ADE
+ CB CB N 1 127.700 585.760 ; wj
+ CS CR NC 1 127.700 585.760 ; wj
+ N* CB NC 1 126.200 585.760 ; GUA,ADE
+ NA CB NC 1 126.200 585.760 ; wlj
+ NB CB N 1 126.200 585.760 ; wj
+ NB CR N 1 126.200 585.760 ; wj
+ NA CR NC 1 126.200 585.760 ; wj
+ CT CW CV 1 130.700 585.760 ; jtr: HID CB-CG-CD2
+ CT CV CW 1 130.700 585.760 ; jtr: HIE CB-CG-CD2
+ CT CX CX 1 130.700 585.760 ; jtr: HIP CB-CG-CD2
+ CT CW CW 1 120.000 585.760 ;
+ CW CW NA 1 120.000 585.760 ;
+ CA CA NA 1 108.700 585.760 ; TRP(OL)
+ N* CK NB 1 113.900 585.760 ;
+ NA CK NB 1 113.900 585.760 ; wlj
+ NA CK H5 1 123.050 292.880 ;
+ N* CK H5 1 123.050 292.880 ;
+ NB CK H5 1 123.050 292.880 ;
+ C CM C3 1 119.700 711.280 ; THY
+ C_2 CM C3 1 119.700 711.280 ; THY
+ C_3 CM C3 1 119.700 711.280 ; THY
+ C CM CM 1 120.700 711.280 ;
+ C_2 CM CM 1 120.700 711.280 ;
+ C_3 CM CM 1 120.700 711.280 ;
+ C CM CT 1 119.700 585.760 ;
+ C_2 CM CT 1 119.700 585.760 ;
+ C_3 CM CT 1 119.700 585.760 ;
+ C CA CT 1 119.700 585.760 ; wlj
+ C_2 CA CT 1 119.700 585.760 ; wlj
+ C_3 CA CT 1 119.700 585.760 ; wlj
+ C CM HC 1 119.700 292.880 ;
+ C_2 CM HC 1 119.700 292.880 ;
+ C_3 CM HC 1 119.700 292.880 ;
+ CA CM CM 1 117.000 711.280 ;
+ CA CM HC 1 123.300 292.880 ;
+ CM CM CT 1 124.000 585.760 ; wlj
+ CM C= C= 1 124.000 585.760 ; wlj
+ CM C= C 1 118.700 585.760 ; wlj
+ CM C= C_2 1 118.700 585.760 ; wlj
+ CM C= C_3 1 118.700 585.760 ; wlj
+ CM C= CT 1 124.000 585.760 ; wlj
+ C= C= CT 1 124.000 585.760 ; wlj
+ CT CM C= 1 124.000 585.760 ; mwm
+ CM CT CM 1 112.400 527.184 ; mwm
+ CM CT OS 1 120.000 585.760 ;
+ CM CT OH 1 109.500 418.400 ;
+ CM CM HC 1 120.000 292.880 ; wlj
+ CM CM H4 1 119.700 292.880 ;
+ CM C= HC 1 120.000 292.880 ; wlj
+ C= CM HC 1 120.000 292.880 ; wlj
+ C= C= HC 1 120.000 292.880 ; wlj
+ C C= HC 1 119.700 292.880 ;
+ C_2 C= HC 1 119.700 292.880 ;
+ C_3 C= HC 1 119.700 292.880 ;
+ CT C HC 1 115.000 292.880 ; wlj
+ CT C_2 HC 1 115.000 292.880 ; wlj
+ CA C HC 1 115.000 292.880 ; wlj
+ CA C_2 HC 1 115.000 292.880 ; wlj
+ CT CM HC 1 117.000 292.880 ; wlj
+ HC CM HC 1 117.000 292.880 ; wlj
+ CT CM CT 1 130.000 585.760 ; wlj
+ CT C+ CT 1 120.000 1445.990 ; wlj JACS 94, 4632 (1972)
+ CT C+ HC 1 120.000 1204.992 ; wlj -idem-
+ CT CT C+ 1 105.000 527.184 ; wlj
+ HC CT C+ 1 105.000 292.880 ; wlj
+ CM CM N* 1 121.200 585.760 ;
+ CM CM NA 1 121.200 585.760 ; copy from above for CytH+ (jtr 5-14-91)
+ HC CM N* 1 119.100 292.880 ;
+ HC CM NA 1 119.100 292.880 ; copy from above for CytH+ (jtr 5-14-91)
+ CA CN CB 1 122.700 711.280 ; TRP
+ CA CN NA 1 132.800 585.760 ; TRP(OL)
+ CB CA CW 1 106.400 527.184 ;
+ CB CA CT 1 128.600 585.760 ;
+ CB CN NA 1 104.400 585.760 ;
+ HA CQ NC 1 115.450 292.880 ;
+ H5 CQ NC 1 115.450 292.880 ;
+ NC CQ NC 1 129.100 585.760 ;
+ HA CR NA 1 120.000 292.880 ;
+ HA CX NA 1 120.000 292.880 ; jtr: HIP HD2-CD2-NE2
+ HA CR NB 1 120.000 292.880 ;
+ HA CK N* 1 120.000 292.880 ;
+ HA CK NA 1 120.000 292.880 ; wlj
+ HA CK NB 1 120.000 292.880 ; wlj
+ NA CR NA 1 120.000 585.760 ; HISP(OL)
+ NA CR NB 1 120.000 585.760 ; HIS(OL)
+ NA CR CT 1 125.000 585.760 ; wlj
+ NB CR CT 1 125.000 585.760 ; wlj
+ NA CR SY 1 120.000 585.760 ; wlj
+ NB CR SY 1 120.000 585.760 ; wlj
+ C CT CT 1 111.100 527.184 ; AA
+ C_2 CT CT 1 111.100 527.184 ; AA
+ C_3 CT CT 1 111.100 527.184 ; AA
+ C CT CT_2 1 111.100 527.184 ; AA
+ C_2 CT CT_2 1 111.100 527.184 ; AA
+ C_3 CT CT_2 1 111.100 527.184 ; AA
+ C CT_2 CT 1 111.100 527.184 ; AA
+ C_2 CT_2 CT 1 111.100 527.184 ; AA
+ C_3 CT_2 CT 1 111.100 527.184 ; AA
+ CM CT CT 1 111.100 527.184 ; -idem- wlj
+ CW CT HC 1 109.500 292.880 ; jtr: HID HB-CB-CG
+ CV CT HC 1 109.500 292.880 ; jtr: HIE HB-CB-CG
+ CX CT HC 1 109.500 292.880 ; jtr: HIP HB-CB-CG
+ C CT HC 1 109.500 292.880 ;
+ C_2 CT HC 1 109.500 292.880 ;
+ C_3 CT HC 1 109.500 292.880 ;
+ C CT_2 HC 1 109.500 292.880 ;
+ C_2 CT_2 HC 1 109.500 292.880 ;
+ C_3 CT_2 HC 1 109.500 292.880 ;
+ C CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
+ C_2 CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
+ C_3 CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
+ C CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
+ C_2 CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
+ C_3 CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
+ C CT NC 1 110.100 527.184 ; wj
+ C_2 CT NC 1 110.100 527.184 ; wj
+ C_3 CT NC 1 110.100 527.184 ; wj
+ C* CT CT 1 115.600 527.184 ; TRP(OL)
+ C* CT CT_2 1 115.600 527.184 ; TRP(OL)
+ C* CT HC 1 109.500 292.880 ;
+ CS CT CT 1 115.600 527.184 ; wj
+ CS CT HC 1 109.500 292.880 ; wj
+ CA CT CT 1 114.000 527.184 ; PHE(OL) SCH JPC 79,2379
+ CA CT CT_2 1 114.000 527.184 ; PHE(OL) SCH JPC 79,2379
+ CA CT HC 1 109.500 292.880 ;
+ CW CT CT 1 114.000 527.184 ; jtr: HID CA-CB-CG
+ CW CT CT_2 1 114.000 527.184 ; jtr: HID CA-CB-CG
+ CV CT CT 1 114.000 527.184 ; jtr: HIE CA-CB-CG
+ CV CT CT_2 1 114.000 527.184 ; jtr: HIE CA-CB-CG
+ CX CT CT 1 114.000 527.184 ; jtr: HIP CA-CB-CG
+ CX CT CT_2 1 114.000 527.184 ; jtr: HIP CA-CB-CG
+ CM CT HC 1 109.500 292.880 ;
+ C= CT HC 1 109.500 292.880 ; wlj
+ CT CT CT 1 112.700 488.273 ; CHARMM 22 parameter file
+ CT_2 CT CT 1 112.700 488.273 ; CHARMM 22 parameter file
+ CT CT_2 CT 1 112.700 488.273 ; CHARMM 22 parameter file
+ CT CT CT_3 1 112.700 488.273 ; CHARMM 22 parameter file
+ C3 CT C3 1 109.500 334.720 ;
+ C3 CT C 1 109.500 527.184 ; from CA-CT-CT
+ CT_2 CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
+ CT CT_2 HC 1 110.700 313.800 ; CHARMM 22 parameter file
+ CT CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
+ CT CT_3 HC 1 110.700 313.800 ; CHARMM 22 parameter file
+ CT_3 CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
+ CT CT_4 HC 1 110.700 313.800 ; Trifluoroethanol
+ CT CT N 1 109.700 669.440 ; ALA JACS 94, 2657
+ CT CT_2 N 1 109.700 669.440 ; ALA JACS 94, 2657
+ CT CT_3 N 1 109.700 669.440 ; Pro CD
+ CT CT_3 NT 1 109.700 669.440 ; Pro CD
+ CT CT N* 1 109.500 418.400 ;
+ CT CT N2 1 111.200 669.440 ; ARG JCP 76, 1439
+ C CT N3 1 111.200 669.440 ; Amino terminal residues
+ C_2 CT N3 1 111.200 669.440 ; Amino terminal residues
+ C_3 CT N3 1 111.200 669.440 ; Amino terminal residues
+ C CT_2 N3 1 111.200 669.440 ; Amino terminal residues
+ C_2 CT_2 N3 1 111.200 669.440 ; Amino terminal residues
+ C_3 CT_2 N3 1 111.200 669.440 ; Amino terminal residues
+ C CT NT 1 111.200 669.440 ; wlj
+ C CT_2 NT 1 111.200 669.440 ; wlj
+ C_2 CT NT 1 111.200 669.440 ; wlj
+ C_3 CT NT 1 111.200 669.440 ; wlj
+ CA CT N 1 109.700 669.440 ;
+ CA CT NT 1 111.200 669.440 ; wlj
+ CA CT NA 1 111.200 669.440 ; wlj
+ CT CT NA 1 111.200 669.440 ;
+ CT CA N 1 109.700 669.440 ; MDDR
+ CT CT N3 1 111.200 669.440 ; LYS(OL) JCP 76, 1439
+ CT CT_2 N3 1 111.200 669.440 ; LYS(OL) JCP 76, 1439
+ CT CT_3 N3 1 111.200 669.440 ; CD
+ CT CT OH 1 109.500 418.400 ;
+ CT_2 CT OH 1 109.500 418.400 ;
+ CT CT_4 OH 1 109.500 418.400 ; Trifluoroethanol
+ CA CT OH 1 109.500 418.400 ; wlj
+ CT CT OS 1 109.500 418.400 ;
+ CA CT OS 1 109.500 418.400 ;
+ CT CT S 1 114.700 418.400 ; CYX SCHERAGA JPC 79,1428
+ CT_2 CT S 1 114.700 418.400 ; CYX SCHERAGA JPC 79,1428
+ CT CT SH 1 108.600 418.400 ; CYS
+ CT_2 CT SH 1 108.600 418.400 ; CYS
+ CA CT S 1 114.700 418.400 ; wlj
+ CW CT S 1 114.700 418.400 ; wlj
+ CT NT H 1 109.500 292.880 ;
+ CT_3 NT H 1 109.500 292.880 ;
+ CT_2 NT H 1 109.500 292.880 ;
+ CA NT H 1 111.000 292.880 ; wlj/rr anilines
+ CA NT CT 1 109.500 418.400 ; -idem-
+ CT NT CT 1 107.200 433.462 ; wlj - MM3 based JACS 112, 8314 (90)
+ CT NT C3 1 107.200 433.462 ; -idem-
+ C3 NT C3 1 107.200 433.462 ; -idem-
+ HC CT HC 1 107.800 276.144 ; CHARMM 22 parameter file
+ HC CT_2 HC 1 107.800 276.144 ; CHARMM 22 parameter file
+ HC CT_3 HC 1 107.800 276.144 ; CHARMM 22 parameter file
+ HC CT_4 HC 1 107.800 276.144 ; Trifluoroethanol
+ CY CY HC 1 117.200 313.800 ; cyclopropanes - wlj 10/97
+ CY CY CY 1 60.000 251.040 ; -idem-
+ CY CY CT 1 117.200 313.800 ; -idem-
+ CY CT HC 1 110.700 313.800 ; -idem-
+ HC CY HC 1 114.300 292.880 ; -idem-
+ HC CY CT 1 114.300 292.880 ; -idem-
+ CY CY NC 1 89.000 669.440 ;
+ HC CY NC 1 109.500 292.880 ; small rings
+ HC CY N 1 108.000 292.880 ; -idem-
+ CY CY N 1 126.000 313.800 ; -idem-
+ HC CY S 1 108.000 313.800 ; -idem-
+ CY CY S 1 128.000 460.240 ; -idem-
+ CY N C 1 128.000 460.240 ; -idem-
+ CY N H 1 113.000 334.720 ; -idem-
+ CY S CT 1 94.000 518.816 ; -idem-
+ HC CT N 1 109.500 292.880 ;
+ HC CT_2 N 1 109.500 292.880 ;
+ HC CT_3 N 1 109.500 292.880 ;
+ HC CT_3 NT 1 109.500 292.880 ;
+ HC CT N* 1 109.500 292.880 ;
+ HC CT NA 1 109.500 292.880 ; copy from above for CytH+ (jtr 5-14-91)
+ HC CT N2 1 109.500 292.880 ;
+ HC CT N3 1 109.500 292.880 ;
+ HC CT_2 N3 1 109.500 292.880 ;
+ HC CT_3 N3 1 109.500 292.880 ;
+ HC CT NT 1 109.500 292.880 ; JACS 115, 9620 (93)
+ HC CT_2 NT 1 109.500 292.880 ;
+ HC CT NC 1 109.500 292.880 ;
+ HC CT OH 1 109.500 292.880 ;
+ C CT OH 1 109.500 418.400 ;
+ C_2 CT OH 1 109.500 418.400 ;
+ C_3 CT OH 1 109.500 418.400 ;
+ HC CT_4 OH 1 109.500 292.880 ; fluoroethanol
+ HC CT OS 1 109.500 292.880 ; SUG
+ HC CT S 1 109.500 292.880 ;
+ HC CT P 1 109.500 343.088 ; wlj 11/95 MM3 based JACS 114, 8536 (92)
+ CT CT P 1 109.500 359.824 ; -idem-
+ CA CT P 1 109.500 359.824 ; -idem-
+ CT CT P+ 1 109.500 359.824 ; wlj 9/97
+ CT P+ CT 1 109.500 376.560 ; -idem- AMBER OS-P-OS
+ HC CT P+ 1 109.500 343.088 ; -idem-
+ HC CT SH 1 109.500 292.880 ;
+ N* CT OS 1 109.500 418.400 ;
+ CW CW NB 1 120.000 585.760 ;
+ HA CV NB 1 120.000 292.880 ;
+ C* CW HA 1 120.000 292.880 ;
+ C* CW NA 1 108.700 585.760 ; TRP(OL)
+ H4 CW NA 1 120.000 292.880 ;
+ HA CA NA 1 120.000 292.880 ;
+ C N C3 1 121.900 418.400 ;
+ C N CT 1 121.900 418.400 ;
+ C N CT_2 1 121.900 418.400 ;
+ C N CT_3 1 121.900 418.400 ;
+ C N CA 1 121.900 418.400 ; wlj
+ C N H 1 119.800 292.880 ; AA(OL)
+ C3 N H 1 118.400 317.984 ;
+ CT N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
+ CT_2 N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
+ CT_2 N CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
+ CT_3 N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
+ CT_3 N CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
+ CT_3 NT CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
+ CA N CT 1 118.000 418.400 ; wj
+ CA NC CT 1 118.000 418.400 ; wj
+ CT N H 1 118.400 317.984 ;
+ CT_2 N H 1 118.400 317.984 ;
+ CT_3 N H 1 118.400 317.984 ;
+ CT_3 N H3 1 118.400 317.984 ;
+ H N H 1 120.000 292.880 ; ADE,CYT,GUA,GLN,ASN **
+ H N2 H 1 113.000 292.880 ; wlj
+ H3 N H3 1 120.000 292.880 ; ADE,CYT,GUA,GLN,ASN **
+ C N* CM 1 121.600 585.760 ;
+ C_2 N* CM 1 121.600 585.760 ;
+ C_3 N* CM 1 121.600 585.760 ;
+ C NA CM 1 121.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
+ C_2 NA CM 1 121.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
+ C_3 NA CM 1 121.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
+ C N* CT 1 117.600 585.760 ;
+ C_2 N* CT 1 117.600 585.760 ;
+ C_3 N* CT 1 117.600 585.760 ;
+ C N* H 1 119.200 292.880 ;
+ C_2 N* H 1 119.200 292.880 ;
+ C_3 N* H 1 119.200 292.880 ;
+ C3 N* CB 1 125.800 585.760 ; 9 methylated guan,aden
+ C3 N* CK 1 128.800 585.760 ;
+ CM N* CT 1 121.200 585.760 ;
+ CM N* H 1 119.200 292.880 ;
+ CM NA H 1 119.200 292.880 ; copy from above for CytH+ (jtr 5-14-91)
+ C3 N2 CA 1 123.200 418.400 ; ARG(OL)
+ CA N2 CA 1 123.200 418.400 ;
+ CA N2 CT 1 123.200 418.400 ; ARG(OL)
+ CA N2 CX 1 123.200 418.400 ;
+ N2 CX NZ 1 180.000 585.760 ;
+ CA N2 H 1 120.000 292.880 ; ARG(OL)
+ CQ N2 H 1 120.000 292.880 ; wlj
+ CA N2 H3 1 120.000 292.880 ; ADE,CYT,GUA,ARG
+ CT N2 H3 1 118.400 292.880 ; ARG(OL)
+ CT N2 H 1 118.400 292.880 ;
+ H3 N2 H3 1 120.000 292.880 ; ADE,CYT,GUA,GLN,ASN,ARG
+ C3 N3 H3 1 109.500 292.880 ;
+ CT N3 H3 1 109.500 292.880 ; LYS
+ CT_2 N3 H3 1 109.500 292.880 ; LYS
+ CT N3 H 1 109.500 292.880 ; LYS
+ CT_3 N3 H3 1 109.500 292.880 ; Pro CD
+ CT_3 N3 H 1 109.500 292.880 ; Pro CD
+ H3 N3 H3 1 109.500 292.880 ; LYS
+ H N3 H 1 109.500 292.880 ; LYS
+ CT N3 CT 1 113.000 418.400 ; proline j.phys chem 1979 p 2361
+ CT_2 N3 CT_3 1 113.000 418.400 ; proline j.phys chem 1979 p 2361
+ CT_2 N3 CT 1 113.000 418.400 ; proline j.phys chem 1979 p 2361
+ C NA C 1 126.400 585.760 ; URA
+ C NA C_2 1 126.400 585.760 ; URA
+ C NA C_3 1 126.400 585.760 ; URA
+ C_2 NA C_2 1 126.400 585.760 ; URA
+ C_2 NA C_3 1 126.400 585.760 ; URA
+ C_3 NA C_3 1 126.400 585.760 ; URA
+ C N C 1 126.400 585.760 ; wlj
+ C NA CA 1 125.200 585.760 ; GUA
+ C_2 NA CA 1 125.200 585.760 ; GUA
+ C_3 NA CA 1 125.200 585.760 ; GUA
+ C N CQ 1 125.200 585.760 ; wj
+ C NA H 1 116.800 292.880 ; GUA,URA(2)
+ C_2 NA H 1 116.800 292.880 ; GUA,URA(2)
+ C_3 NA H 1 116.800 292.880 ; GUA,URA(2)
+ CA NA H 1 118.000 292.880 ; GUA
+ CQ N H 1 118.000 292.880 ; wlj
+ CN NA CW 1 111.600 585.760 ; TRP(OL)
+ CN NA H 1 123.100 292.880 ; TRP
+ CR NA H 1 120.000 292.880 ; HIS(OL)
+ CW NA H 1 120.000 292.880 ; HIS(OL)
+ CX NA H 1 120.000 292.880 ; jtr HIP
+ CB N* CK 1 105.400 585.760 ;
+ CB N* CT 1 125.800 585.760 ;
+ CB N* H 1 125.800 251.040 ;
+ CK N* CT 1 128.800 585.760 ;
+ CK N* H 1 128.800 251.040 ;
+ CB NA CK 1 105.400 585.760 ; wlj
+ CB NA CT 1 125.800 585.760 ; wlj
+ CB NA H 1 125.800 251.040 ; wlj
+ CK NA CT 1 128.800 585.760 ; wlj
+ CK NA H 1 128.800 251.040 ; wlj
+ CB NB CK 1 103.800 585.760 ;
+ CR NB CV 1 110.000 585.760 ; HIS(OL) wlj 1/97
+ CR NB CB 1 110.000 585.760 ; wlj
+ CR NB CW 1 110.000 585.760 ;
+ C NC CA 1 120.500 585.760 ; CYT
+ C_2 NC CA 1 120.500 585.760 ; CYT
+ C_3 NC CA 1 120.500 585.760 ; CYT
+ CA NC CB 1 112.200 585.760 ; GUA
+ CA NC CQ 1 118.600 585.760 ;
+ CQ NC CQ 1 118.600 585.760 ; wlj 1,3,5-triazine
+ CB NC CQ 1 111.000 585.760 ;
+ CR NC CQ 1 111.000 585.760 ; wj
+ C3 NT H 1 108.100 361.498 ; wlj MM3 based
+ H NT H 1 106.400 364.845 ; wlj MM3 based
+ H N OH 1 110.200 292.880 ; wlj
+ C N OH 1 115.700 384.928 ; wlj
+ N OH HO 1 105.400 410.032 ; wlj
+ C OH HO 1 113.000 292.880 ; TYR(PHENOL) HARMONY MEOH
+ CA OH HO 1 113.000 292.880 ;
+ CM OH HO 1 109.000 292.880 ; wj
+ C3 OH HO 1 108.500 460.240 ; SUG,SER(OL,mod)
+ CT OH HO 1 108.500 460.240 ;
+ CT_4 OH HO 1 108.500 460.240 ; Trifluoroethanol
+ HO OH P 1 108.500 376.560 ; SUG(OL)
+ C OS C3 1 116.900 694.544 ;
+ C_2 OS C3 1 116.900 694.544 ;
+ O C OS 1 123.400 694.544 ; J.Comp.Chem.1990,11,1181 for SKF8
+ O C_2 OS 1 123.400 694.544 ; J.Comp.Chem.1990,11,1181 for SKF8
+ O_2 C_2 OS 1 123.400 694.544 ; J.Comp.Chem.1990,11,1181 for SKF8
+ C OS CT 1 116.900 694.544 ; -idem-
+ C_2 OS CT 1 116.900 694.544 ; -idem-
+ OS C CT 1 111.400 677.808 ; -idem-
+ OS C_2 CT 1 111.400 677.808 ; -idem-
+ OS C CT_2 1 111.400 677.808 ; -idem-
+ OS C CA 1 111.400 677.808 ; wlj
+ C OS CA 1 116.900 694.544 ; wlj
+ C_2 OS CA 1 116.900 694.544 ; wlj
+ OS CO OH 1 111.550 774.876 ; Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94)
+ OS CO OS 1 111.550 774.876 ; ACETAL- wlj 2/93
+ C3 OS CO 1 113.000 836.800 ; -idem-
+ C3 CO OS 1 109.500 669.440 ; -idem-
+ C3 CO C3 1 109.500 334.720 ; -idem-
+ OS CO CT 1 109.500 418.400 ; hexopyranoses : CT-CT-OS- wd 3/95 Glucose
+ CO CT CT 1 112.700 488.273 ; -idem- : CT-CT-CT- wd 6/95 Glucose
+ CT CO OH 1 109.500 418.400 ; -idem- : CT-CT-OH- wd 6/95 Glucose
+ CT CO HC 1 110.700 313.800 ; -idem- : CT-CT-HC- wd 6/95 Glucose
+ CO OH HO 1 108.500 460.240 ; -idem- : CT-OH-HO- wd 6/95 Glucose
+ OS CO HC 1 109.500 292.880 ; -idem- : HC-CT-OS- wd 6/95 Glucose
+ CO OS CT 1 109.500 502.080 ; -idem- : CT-OS-CT- wd 6/95 Glucose
+ CO CT HC 1 110.700 313.800 ; -idem- : CT-CT-HC- wd 6/95 Glucose
+ CO CT OH 1 109.500 418.400 ; -idem- : CT-CT-OH- wd 6/95 Glucose
+ OH CO HC 1 109.500 292.880 ; -idem- : HC-CT-OS- wd 6/95 Glucose
+ HC CO HC 1 109.500 276.144 ; -idem- : HC-CT-HC- wd 6/95
+ CA OS NB 1 108.900 585.760 ;
+ CA OS CA 1 111.000 627.600 ; wlj 9/97
+ CA OS P 1 120.500 836.800 ; mll
+ C3 OS P 1 120.500 836.800 ; DMPhos based
+ CT OS CT 1 109.500 502.080 ;
+ CT OS CA 1 111.000 627.600 ; wlj 9/97
+ CT OS CM 1 111.000 627.600 ; wlj
+ CT OS P 1 120.500 836.800 ;
+ O2 P O2 1 119.900 1171.520 ; SUG(OL)
+ O2 P OH 1 108.230 376.560 ; SUG(OL)
+ O2 P OS 1 108.230 836.800 ; SUG(OL)
+ OH P OS 1 102.600 376.560 ; SUG(OL)
+ OS P OS 1 102.600 376.560 ; SUG(OL)
+ O P OH 1 108.230 836.800 ; SUG(OL)
+ O P OS 1 108.230 836.800 ; SUG(OL)
+ OH P OH 1 102.600 376.560 ; SUG(OL)
+ CT P OS 1 109.500 376.560 ; wlj 11/95
+ CT P O2 1 109.500 376.560 ; wlj 11/95
+ CT P O 1 109.500 376.560 ; wlj 11/95
+ CA P OS 1 109.500 376.560 ; wlj 11/95
+ CA P OH 1 109.500 376.560 ; wlj 11/95
+ CA P O 1 109.500 376.560 ; wlj 11/95
+ C3 S LP 1 96.700 1255.200 ;
+ C3 S S 1 103.700 569.024 ; CYX(OL) SCHERAGA JPC 79,1428
+ CT S CT 1 98.900 518.816 ; MET(OL)
+ CR S CW 1 90.000 619.232 ; wlj
+ CW S CW 1 97.000 619.232 ; wlj
+ CT S LP 1 96.700 1255.200 ;
+ CT S S 1 103.700 569.024 ; CYX(OL) SCHERAGA JPC 79,1428
+ LP S LP 1 160.000 0.000 ;
+ LP S S 1 96.700 1255.200 ;
+ C3 SH HS 1 96.000 368.192 ; CYS(OL)
+ C3 SH LP 1 96.700 1255.200 ;
+ CT SH HS 1 96.000 368.192 ; CYS(OL)
+ CA SH HS 1 96.000 418.400 ; wlj
+ CT SH LP 1 96.700 1255.200 ;
+ HS SH HS 1 92.070 292.880 ;
+ HS SH LP 1 96.700 1255.200 ;
+ LP SH LP 1 160.000 0.000 ;
+ P OS P 1 120.500 836.800 ;
+ CA CT CA 1 109.500 334.720 ; -idem-
+ CA CT C 1 112.000 527.184 ; wlj
+ CA CT C_2 1 112.000 527.184 ; wlj
+ CA CT C_3 1 112.000 527.184 ; wlj
+ CT CA NA 1 120.000 585.760 ; Added DSM (from CT-CC-NA)
+ CT CA N2 1 120.100 585.760 ;
+ N2 CA N 1 120.000 585.760 ;
+ CA NA CA 1 125.200 585.760 ; Added DSM (from C-NA-CA)
+ CA CA NB 1 108.700 585.760 ; Added DSM (from CA-CA-NA)
+ NA CA NB 1 123.300 585.760 ; Added DSM (from NA-CA-NC)
+ CA NB CA 1 125.200 585.760 ; Added DSM (from C-NA-CA)
+ HA CA NB 1 119.100 292.880 ; Added DSM (from HC-CM-NA)
+ CA CA N 1 120.000 585.760 ; Added DSM (from CA-CA-NA)
+ CA N H 1 119.800 292.880 ; Added DSM (from C-N-H)
+ CB CT HC 1 109.500 292.880 ; Added DSM (from CA-CT-HC)
+ CA CB CT 1 120.000 585.760 ; Added DSM (from CA-CA-CT)
+ CB CA NA 1 108.700 585.760 ; Added DSM (from CA-CA-NA)
+ CB CB CT 1 120.000 585.760 ; Added DSM (from CA-CA-CT)
+ CB CB NB 1 110.400 585.760 ; GUA,ADE
+ CB CT CT 1 114.000 527.184 ; Added DSM (from CA-CT-CT)
+ CT CT F 1 109.500 418.400 ; PAK F-CT-HC (emd 5-09-94)
+ CT_4 CT F 1 109.500 418.400 ; Trifluoroethanol
+ CA CT F 1 109.500 418.400 ; wlj
+ F CT F 1 109.100 644.336 ; PAK F-CT-F (emd 5-09-94)
+ HC CT F 1 107.000 334.720 ; wlj
+ CT C C 1 117.200 669.440 ; (JP 1-6-91) SKF8
+ CT C C_2 1 117.200 669.440 ; (JP 1-6-91) SKF8
+ CT C C_3 1 117.200 669.440 ; (JP 1-6-91) SKF8
+ CT C_2 C 1 117.200 669.440 ; (JP 1-6-91) SKF8
+ CT C_2 C_2 1 117.200 669.440 ; (JP 1-6-91) SKF8
+ CT C_2 C_3 1 117.200 669.440 ; (JP 1-6-91) SKF8
+ C C O 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C C O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C C O_3 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C C_2 O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_2 C O 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_2 C O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_2 C O_3 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_2 C_2 O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_3 C O 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_3 C O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_3 C O_3 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C_3 C_2 O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
+ C C N 1 116.600 585.760 ; (JP 1-5-91) SKF8
+ C_2 C N 1 116.600 585.760 ; (JP 1-5-91) SKF8
+ C_3 C N 1 116.600 585.760 ; (JP 1-5-91) SKF8
+ C C_2 N 1 116.600 585.760 ; (JP 1-5-91) SKF8
+ C_2 C_2 N 1 116.600 585.760 ; (JP 1-5-91) SKF8
+ C_3 C_2 N 1 116.600 585.760 ; (JP 1-5-91) SKF8
+ OY SY N 1 107.000 1004.160 ;
+ OY SY OY 1 119.000 870.272 ;
+ OY SZ CT 1 107.000 619.232 ;
+ OY SY CT 1 108.900 619.232 ;
+ OY SY CA 1 107.200 619.232 ;
+ N SY CA 1 103.000 836.800 ;
+ SY CA CA 1 119.400 711.280 ;
+ SY CT HC 1 109.500 292.880 ;
+ SZ CT HC 1 109.500 292.880 ;
+ CT SY CT 1 102.000 518.816 ;
+ CA SY CT 1 102.000 518.816 ;
+ CR SY CT 1 102.000 518.816 ;
+ CU CT SY 1 119.400 711.280 ;
+ CT SZ CT 1 96.000 518.816 ;
+ CT CT SY 1 108.600 418.400 ;
+ CT CT SZ 1 108.600 418.400 ;
+ N SY CT 1 103.000 836.800 ;
+ SY N CT 1 120.000 418.400 ;
+ H N SY 1 111.000 836.800 ;
+ OS C N 1 111.400 677.808 ; bhap, copy from OS-C-CT rcr HIVRT
+ OS C_2 N 1 111.400 677.808 ; bhap, copy from OS-C-CT rcr HIVRT
+ CT NT SY 1 108.600 418.400 ; bhap, copy from CT-CT-SY rcr HIVRT
+ C CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
+ C_2 CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
+ C_3 CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
+ SY CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
+ SY NT H 1 115.000 292.880 ; bhap, adjusted from CT-NT-H rcr HIVRT
+ C CW NA 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
+ C_2 CW NA 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
+ C_3 CW NA 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
+ NT C CW 1 116.000 585.760 ; bhap, copy from CT-C-CT rcr HIVRT
+ C CW CS 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
+ C_2 CW CS 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
+ C_3 CW CS 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
+ CB CS HA 1 120.000 292.880 ; bhap, copy from CB-CA-HA rcr HIVRT
+ CW C O 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
+ CW C O_2 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
+ CW C O_3 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
+ CW C_2 O_2 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
+ C NT CT 1 111.100 527.184 ; bhap, copy from C-CT-CT rcr HIVRT
+ C_2 NT CT 1 111.100 527.184 ; bhap, copy from C-CT-CT rcr HIVRT
+ C_3 NT CT 1 111.100 527.184 ; bhap, copy from C-CT-CT rcr HIVRT
+ C CT C 1 111.100 527.184 ; lac, copy from C-CT-CT rcr HIVRT
+ C_2 CT C 1 111.100 527.184 ; lac, copy from C-CT-CT rcr HIVRT
+ C_3 CT C 1 111.100 527.184 ; lac, copy from C-CT-CT rcr HIVRT
+ C CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
+ C_2 CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
+ C_3 CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
+ N CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
+ NT C O 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
+ NT C O_2 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
+ NT C O_3 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
+ NT C_2 O_2 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
+ NT C CT 1 116.000 585.760 ; nev, copy from CT-C-CT rcr HIVRT
+ NT C_2 CT 1 116.000 585.760 ; nev, copy from CT-C-CT rcr HIVRT
+ CA NT C 1 112.000 527.184 ; nev, copy from CA-CT-C rcr HIVRT
+ CA NT C_2 1 112.000 527.184 ; nev, copy from CA-CT-C rcr HIVRT
+ CA NT C_3 1 112.000 527.184 ; nev, copy from CA-CT-C rcr HIVRT
+ CA NT SY 1 108.600 418.400 ; nev, copy from CT-CT-SY rcr HIVRT
+ OY SY NT 1 108.900 619.232 ; nev, copy from OY-SY-CT rcr HIVRT
+ NT SY CT 1 102.000 518.816 ; nev, copy from CT-SY-CT rcr HIVRT
+ NT CT S 1 114.700 418.400 ; nev, copy from CT-CT-S rcr HIVRT
+ HC CY NT 1 114.300 292.880 ; nev, copy from HC-CY-CT rcr HIVRT
+ CY CY NT 1 117.200 313.800 ; nev, copy from CY-CY-CT rcr HIVRT
+ CA NT CY 1 109.500 418.400 ; nev, copy from CA-NT-CT rcr HIVRT
+ NC CA Cl 1 120.000 627.600 ; nev, copy from CA-CA-Cl rcr HIVRT
+ CA NT CA 1 109.500 334.720 ; nev, copy from CA-CT-CA rcr HIVRT
+ NC CA NT 1 116.000 585.760 ; nev, copy from NC-CA-CT rcr HIVRT
+ CM CM CY 1 124.000 585.760 ; hept, copy from CM-CM-CT rcr HIVRT
+ CM CY HC 1 109.500 292.880 ; hept, copy from CM-CT-HC rcr HIVRT
+ CM CY CY 1 114.000 527.184 ; hept, copy from CA-CT-CT rcr HIVRT
+ C CM CY 1 119.700 585.760 ; hept, copy from C-CM-CT rcr HIVRT
+ C_2 CM CY 1 119.700 585.760 ; hept, copy from C-CM-CT rcr HIVRT
+ C_3 CM CY 1 119.700 585.760 ; hept, copy from C-CM-CT rcr HIVRT
+ N* CM CT 1 120.000 585.760 ; hept, copy from PHE(OL) rcr HIVRT
+ NA CM CT 1 120.000 585.760 ; hept, copy from PHE(OL) rcr HIVRT
+ S CM CM 1 119.400 711.280 ; hept, copy from SY-CA-CA rcr HIVRT
+ S CM N* 1 119.400 711.280 ; hept, copy from SY-CA-CA rcr HIVRT
+ S CM NA 1 119.400 711.280 ; hept, copy from SY-CA-CA rcr HIVRT
+ N* CM OS 1 120.000 585.760 ; hept, copy from CA-CA-OS rcr HIVRT
+ NA CM OS 1 120.000 585.760 ; hept, copy from CA-CA-OS rcr HIVRT
+ CA S CM 1 104.200 518.816 ; hept, adjusted from CT-S-CT rcr HIVRT
+ CM OS CA 1 111.000 627.600 ; hept, copy from CT-S-CT rcr HIVRT
+ CM CT CA 1 109.500 334.720 ; hept, copy from CA-CT-CA rcr HIVRT
+ S CA CA 1 119.400 711.280 ; thioanisole copy from SY-CA-CA rcr HIVRT
+ P CA CA 1 119.400 711.280 ;
+ CA S CT 1 104.200 518.816 ; thioanisole adjusted from CT-S-CT rcr HIVRT
+
+; Charged Glutamine
+; See. Patriksson et al. Int. J. Mass. Spectrom. 248 pp 124-135 (2006)
+ OH C N 1 115.43 292.88
+
+
+[ dihedraltypes ]
+; i j k l func coefficients
+; OPLS Fourier dihedraltypes translated to Gromacs Ryckaert-Bellemans form
+; according to the formula in the Gromacs manual.
+ Br C CB CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acyl halide
+ Br C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; acyl halide
+ Br CT CT Br 3 -0.52300 0.52300 0.00000 0.00000 0.00000 0.00000 ; dichloride
+ Br CT CT CT 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl bromide
+ Br CT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl bromide
+ C C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+ C C N CT 3 21.33840 -0.83680 -20.50160 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+ C C CT HC 3 0.17782 0.53346 0.00000 -0.71128 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+ C C OH HO 3 29.28800 -6.27600 -23.01200 0.00000 0.00000 0.00000 ; oxalic acid, etc.
+ C N C N 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; imides
+ C N CT CA 3 -4.70700 2.92044 1.78656 0.00000 0.00000 0.00000 ; from N-ethylformamide
+ C N CT CT 3 -4.70700 2.92044 1.78656 0.00000 0.00000 0.00000 ; N-ethylformamide
+ C N CT HC 3 -0.29079 -0.87237 0.00000 1.16315 0.00000 0.00000 ; N-methylformamide
+ C N CY CY 3 -4.70700 2.92044 1.78656 0.00000 0.00000 0.00000 ; small ring
+ C N CY HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
+ C N OH HO 3 -15.27160 -7.89939 28.03280 -4.86181 0.00000 0.00000 ; hydroxamic acids
+ C N CT_3 CT 3 15.70255 31.75656 -3.66936 -43.78975 0.00000 0.00000 ; Phi prime peptides AA
+ C N CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+ C N CT_2 CT 3 15.70255 31.75656 -3.66936 -43.78975 0.00000 0.00000 ; Phi prime peptides AA
+ C N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; Phi bis peptides AA
+ C CT N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; Phi peptides AA C(O)-N-Ca-C(O)
+ C_3 CT N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; Phi peptides AA C(O)-N-Ca-C(O)
+ C CT N CT 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; from Pro (fit to AM1) CD-N-CA-C
+ C CT CT C* 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ;
+ C CT CT CA 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone & acyl halide
+ C CT CT CT 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; butanamide
+ C CT CT HC 3 -0.20920 -0.62760 0.00000 0.83680 0.00000 0.00000 ;
+ C CT CT_2 HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ;
+ C_3 CT CT_2 HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ;
+ C CT CT_2 C 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ;
+ C CT NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
+ C CT_2 NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; aa H2N-terminus
+ C CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 ;
+ C CT N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; ammonium ion all-atom
+ C NC OH HO 3 18.82800 -6.27600 -12.55200 0.00000 0.00000 0.00000 ; oxime B3LYP/6-31G*
+ C NC OS CT 3 18.82800 -6.27600 -12.55200 0.00000 0.00000 0.00000 ; oxime 11/00
+ C OS CA CA 3 10.46000 0.00000 -10.46000 0.00000 0.00000 0.00000 ; phenyl acetate
+ C OS CT CT 3 -2.19660 5.20071 0.52719 -3.53130 0.00000 0.00000 ; esters
+ C OS CT HC 3 0.41421 1.24265 0.00000 -1.65686 0.00000 0.00000 ; esters
+ C CT_2 N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; Phi peptides AA C(O)-N-Ca-C(O)
+ C_3 CT_2 N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; C-term phi.
+ C CT_2 N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-X
+ C CT_2 N CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro (fit to AM1) CD-N-CA-C, JT-R 2/10/97
+ C CT_2 NT CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro (fit to AM1) CD-N-CA-C, JT-R 2/10/97
+ C_3 CT_2 N CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro COO- terminus.
+ C_3 CT_2 NT CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro COO- terminus.
+ C CT CT CT_2 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; GLUH
+ C CT_2 CT S 3 -16.25902 9.08765 7.17138 0.00000 0.00000 0.00000 ; Chi for Cyx (Cystine)
+ C CT_2 CT C* 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
+ C CT_2 CT C_3 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
+ C CT_2 CT CA 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
+ C CT_2 CT CT 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
+ C CT_2 CT CV 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
+ C CT_2 CT CW 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
+ C CT_2 CT CX 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
+ C CT_2 CT HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ; peptide, aldehyde & ketone
+ C CT_2 CT OH 3 -15.47661 11.82816 3.64845 0.00000 0.00000 0.00000 ; Chi for Ser & Thr
+ C_3 CT_2 CT OH 3 -15.47661 11.82816 3.64845 0.00000 0.00000 0.00000 ; C-terminal Chi for Ser & Thr
+ C CT_2 CT SH 3 -16.25902 9.08765 7.17138 0.00000 0.00000 0.00000 ; Chi for Cys (Cysteine)
+ C CT_2 N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; peptides H-N-CA-C
+ C_3 CT_2 N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; Zwitterion AAs
+ C CT_2 N3 CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ;
+ C CT_2 NT CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ;
+ C* CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+ C* CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+ C* CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
+ C* CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+ C* CW NA H 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; TRP chi-4
+ C* CW NA CN 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; TRP chi-4
+ C3 CT OH HO 3 0.41840 1.25520 0.00000 -1.67360 0.00000 0.00000 ; Alcohols with scl14 = 2,2
+ C= CM CA CA 3 16.02681 -4.39111 -14.02895 2.39325 0.00000 0.00000 ; styrene
+ C= CM CT CT 3 0.52719 -6.39734 -1.69452 7.56467 0.00000 0.00000 ; alkenes
+ C= CM OS CT 3 5.23000 7.32200 -12.55200 0.00000 0.00000 0.00000 ; vinyl ether
+ C= CT OH HO 3 -1.88280 1.88280 0.00000 0.00000 0.00000 0.00000 ; allyl alcohols
+ CA C OH HO 3 29.28800 -8.36800 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & esters
+ CA C OS CT 3 29.28800 -8.36800 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & esters
+ CA N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides O-C(O)-N-C
+ CA N C CT 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; amides - V1 changed to 2.3
+ CA N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; tertiary amide
+ CA S CT HC 3 1.35352 4.06057 0.00000 -5.41410 0.00000 0.00000 ; sulfide all-atom
+ CA CA C N 3 4.60240 0.00000 -4.60240 0.00000 0.00000 0.00000 ; aryl amides, benzamides
+ CA CA C O 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
+ CA CA C CT 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl ketone
+ CA CA C HC 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl aldehyde
+ CA CA C OH 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, ester
+ CA CA C OS 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
+ CA CA C O_2 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
+ CA CA C O_3 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
+ CA CA S CT 3 2.51040 0.00000 -2.51040 0.00000 0.00000 0.00000 ; thioanisole fit to MP4
+ CA CA CA N2 3 0.00000 0.00000 16.73600 0.00000 -16.73600 0.00000 ; benzamidine
+ CA CA CM CM 3 16.02681 -4.39111 -14.02895 2.39325 0.00000 0.00000 ; styrene
+ CA CA CM CT 3 -1.79284 -0.42886 2.22170 0.00000 0.00000 0.00000 ; 1-methylstyrene
+ CA CA CT F 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl benzene
+ CA CA CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
+ CA CA CT Cl 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl benzene
+ CA CA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
+ CA CA N2 H 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline
+ CA CA N2 H3 3 5.85760 0.00000 -5.85760 0.00000 0.00000 0.00000 ; from aniline
+ CA CA NO ON 3 4.81160 0.00000 -4.81160 0.00000 0.00000 0.00000 ; CA-CA-NO-ON nitrobenzene
+ CA CA NT H 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline
+ CA CA NT CT 3 5.18398 35.93219 -14.35530 -26.76086 0.00000 0.00000 ; substituted-aniline
+ CA CA OH HO 3 7.03749 0.00000 -7.03749 0.00000 0.00000 0.00000 ; phenol all-atom
+ CA CA OS P 3 12.51016 0.00000 -12.51016 0.00000 0.00000 0.00000 ; PhOPO3 (2-) mll
+ CT CT OS P 3 12.51016 0.00000 -12.51016 0.00000 0.00000 0.00000 ; Guess for phosphate in lipids
+ N3 CT CT OS 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; Guess for lipids
+ CA CA OS CT 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; anisole
+ CA CA OS C_2 3 10.46000 0.00000 -10.46000 0.00000 0.00000 0.00000 ; phenyl acetate
+ CA CA SH HS 3 4.60240 0.00000 -4.60240 0.00000 0.00000 0.00000 ; aromatic thiol
+ CA CA SY N 3 0.00628 -4.19864 3.21331 0.97905 0.00000 0.00000 ; sulfonamide
+ CA CA SY2 CT 3 -3.76560 0.00000 3.76560 0.00000 0.00000 0.00000 ; sulfone 10/00 B3LYP PhSO2Me
+ CA CA C_2 CT 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl ketone
+ CA CA C_2 HC 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl aldehyde
+ CA CT C O 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
+ CA CT C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
+ CT CT N CT 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; from Pro CG-CD-N-CA
+ CA CT N CT 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; from Pro CG-CD-N-CA
+ CA CT P O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
+ CA CT P OS 3 4.70700 -4.70700 0.00000 0.00000 0.00000 0.00000 ; phosphonates
+ CA CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; sulfide all-atom
+ CA CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
+ CA CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; ethyl benzene
+ CA CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; ethyl benzene
+ CA CT CT N3 3 2.09200 -2.09200 0.00000 0.00000 0.00000 0.00000 ; phenethylammonium - JACS 119,12292(97)
+ CA CT CT NC 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
+ CA CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; amine all-atom
+ CA CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; AA H2N-terminus.
+ CA CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; from alcohol
+ CA CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; alcohols, ethers AA
+ CA CT CT C_2 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
+ CA CT N2 CA 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ; ethylguanidinium ion
+ CA CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; amine all-atom
+ CA CT OH HO 3 -1.88280 1.88280 0.00000 0.00000 0.00000 0.00000 ; benzyl alcohols
+ CA CT OS CO 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ;
+ CA CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
+ CA CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+ CA CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+ CA N2 CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
+ CA N2 CA NC 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ;
+ CA N2 CT CT 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ; ethylguanidinium ion
+ CA NY CT CT 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ; ARGN.
+ CA N2 CT HC 3 0.37028 1.11086 0.00000 -1.48114 0.00000 0.00000 ; methylguanidinium ion
+ CA NY CT HC 3 0.37028 1.11086 0.00000 -1.48114 0.00000 0.00000 ; ARGN
+ CA NC CT CT 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ;
+ CA NT CT HC 3 1.17152 3.51456 0.00000 -4.68608 0.00000 0.00000 ; amine all-atom
+ CA OS C O 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; phenyl acetate
+ CA OS C CT 3 24.05800 -3.13800 -20.92000 0.00000 0.00000 0.00000 ; phenyl acetate
+ CA OS P O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
+ CA OS CT CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
+ CA OS CT CA 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
+ CA OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
+ CA SY N H 3 -15.61050 0.70291 20.50579 -5.59819 0.00000 0.00000 ; sulfonamide
+ CA SY N CT 3 -2.89742 11.18174 12.40975 -20.69406 0.00000 0.00000 ; sulfonamide
+ CA SY2 CT HC 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
+ CB C* CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
+ CB C* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-methylindole
+ CB C* CT CT_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+ CB CA CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
+ CB CA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
+ CB CA N2 H 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
+ CB CS CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
+ CB CS CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-methylindole
+ CK CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+ CK N* CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+ CK N* CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+ CK NA CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+ CK NA CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+ CM C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides
+ CM N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides
+ CM C= C O 3 30.33400 -5.23000 -25.10400 0.00000 0.00000 0.00000 ; acrolein
+ CM C= C CT 3 -10.87840 -1.67360 12.55200 0.00000 0.00000 0.00000 ; methyl vinyl ketone
+ CM C= C OH 3 -5.85760 -6.69440 12.55200 0.00000 0.00000 0.00000 ; acrylic acid
+ CM C= C= CM 3 21.73797 2.40789 -16.96612 -7.17975 0.00000 0.00000 ; diene C=C-C=C
+ CM C= C= CT 3 -0.77822 -2.33467 0.00000 3.11290 0.00000 0.00000 ; diene - generic
+ CM C= C= HC 3 -0.77822 -2.33467 0.00000 3.11290 0.00000 0.00000 ; alkenes all-atom
+ CM C= C_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acrolein
+ CM C= C_2 O_2 3 30.33400 -5.23000 -25.10400 0.00000 0.00000 0.00000 ; acrolein
+ CM CM C N 3 4.18400 -4.18400 0.00000 0.00000 0.00000 0.00000 ; vinyl amides
+ CM CM C O 3 30.33400 -5.23000 -25.10400 0.00000 0.00000 0.00000 ; acrolein-like
+ CM CM C OH 3 -5.85760 -6.69440 12.55200 0.00000 0.00000 0.00000 ; acrylic acid-like
+ CM CM CT CT 3 0.52719 -6.39734 -1.69452 7.56467 0.00000 0.00000 ; alkenes
+ CM CM CT HC 3 -0.77822 -2.33467 0.00000 3.11290 0.00000 0.00000 ; alkenes all-atom
+ CM CM OS CT 3 5.23000 7.32200 -12.55200 0.00000 0.00000 0.00000 ; vinyl ether
+ CM CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
+ CM CT CT HC 3 0.76567 2.29701 0.00000 -3.06269 0.00000 0.00000 ; alkene
+ CM CT OH HO 3 -1.88280 1.88280 0.00000 0.00000 0.00000 0.00000 ; allyl alcohols
+ CM OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
+ CN NA CW HA 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; chi-4 in TRP
+ CO CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; hydrocarbon *new* 11/99
+ CO CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; acetal
+ CO CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; amine all-atom
+ CO CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 ;
+ CO OS CT CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ;
+ CO OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
+ C_3 CT CT CT 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; carboxylate ion
+ C_3 CT CT HC 3 -0.47070 -1.41210 0.00000 1.88280 0.00000 0.00000 ; carboxylate ion
+ C_3 CT_2 CT CT 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; carboxylate ion
+ C_3 CT_2 CT HC 3 -0.47070 -1.41210 0.00000 1.88280 0.00000 0.00000 ; carboxylate ion
+ C_2 CT CT CT 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
+ C_2 CT CT HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ; aldehyde & ketone
+ C_2 OS CT CT 3 -2.19660 5.20071 0.52719 -3.53130 0.00000 0.00000 ; esters
+ C_2 OS CT HC 3 0.41421 1.24265 0.00000 -1.65686 0.00000 0.00000 ; esters
+ CT_3 N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ;
+ CT_3 N C CT 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ;
+ CT_3 N C CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ;
+ CT_3 N CT_2 CT 3 6.87222 -9.94328 3.07105 0.00000 0.00000 0.00000 ; Pro CD-N-CA-CB
+ CT_3 NT CT_2 CT 3 6.87222 -9.94328 3.07105 0.00000 0.00000 0.00000 ; Pro CD-N-CA-CB
+ CT_3 N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+ CT_3 NT CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+ CT_3 CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
+ CT_3 CT CT CT_2 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
+ CT_3 N3 CT_2 CT 3 6.87222 -9.94328 3.07105 0.00000 0.00000 0.00000 ; Pro CD-N-CA-CB
+ CT_3 N3 CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+ CQ CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+ CR CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+ CR N* CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+ CR N* CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+ CR NA CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+ CR NA CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
+ CR NA CW HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+ CR NA CX CT 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
+ CR NA CX CX 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
+ CR NA CX HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+ CS CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
+ CS CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+ CT C C N 3 -0.20920 1.04600 -0.83680 0.00000 0.00000 0.00000 ; dicarbonyls
+ CT C C O 3 2.09200 0.00000 -2.09200 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+ CT C C CT 3 -4.81160 -1.46440 6.27600 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+ CT C C HC 3 -1.50624 -1.67360 3.17984 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+ CT C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides C-C(O)-N-H
+ CT C N CT 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; amides - V1 changed to 2.3
+ CT C N OH 3 39.31496 -2.94344 -27.62695 -8.74456 0.00000 0.00000 ; hydroxamic acids
+ CT C CT CT 3 0.81797 -7.90567 0.60250 6.48520 0.00000 0.00000 ; ketone
+ CT C CT HC 3 0.57530 1.72590 0.00000 -2.30120 0.00000 0.00000 ; ketone
+ CT C NC CT 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; imine
+ CT C OH HO 3 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000 ; carboxylic acid - aliphatic
+ CT_2 C OH HO 3 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000 ; COOH terminus
+ CT C OS CT 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
+ CT N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides O-C(O)-N-C
+ CT N C HC 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; amides - V1 changed to 2.3
+ CT N C OH 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; carbamates
+ CT N C OS 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; carbamates
+ CT N CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
+ CT N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; tert. amide
+ CT N SY CT 3 -2.89742 11.18174 12.40975 -20.69406 0.00000 0.00000 ; sulfonamide
+ CT S S CT 3 -27.45332 10.70058 31.02018 -14.26744 0.00000 0.00000 ; disulfide all-atom
+ CT S CT HC 3 1.35352 4.06057 0.00000 -5.41410 0.00000 0.00000 ; sulfide all-atom
+ CT C+ CT CT 3 -4.18400 0.00000 4.18400 0.00000 0.00000 0.00000 ; carbocation
+ CT C+ CT HC 3 -4.18400 0.00000 4.18400 0.00000 0.00000 0.00000 ; carbocation
+ CT C= C= HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
+ CT C= CM CT 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
+ CT C= CM HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
+ CT CM C= HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
+ CT CM CT CT 3 6.32202 -2.48530 0.70710 -4.54382 0.00000 0.00000 ; alkenes
+ CT CM CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
+ CT CM OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
+ CT CO OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
+ CT CT C F 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acyl halide
+ CT CT C N 3 4.83252 -7.65254 1.68196 1.13805 0.00000 0.00000 ; propanamide
+ CT CT C O 3 4.87855 0.00000 -4.87855 0.00000 0.00000 0.00000 ; propanamide
+ CT_2 CT C O 3 4.87855 0.00000 -4.87855 0.00000 0.00000 0.00000 ; Sidechain.
+ CT CT C Cl 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acyl halide
+ CT CT C HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde
+ CT CT C OH 3 5.31786 0.73220 -2.28446 -3.76560 0.00000 0.00000 ; RCOOH acid
+ CT_2 CT C OH 3 5.31786 0.73220 -2.28446 -3.76560 0.00000 0.00000 ; RCOOH acid
+ CT CT_2 C OH 3 5.31786 0.73220 -2.28446 -3.76560 0.00000 0.00000 ; COOH terminus
+ CT CT C OS 3 -1.15688 -3.47063 0.00000 4.62750 0.00000 0.00000 ; esters
+ CT CT C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
+ CT_2 CT C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
+ CT CT_2 C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; COOH terminus
+ CT_2 CT C_3 O2 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; COOH terminus
+ CT CT N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N-ethylformamide, peptides
+ CT CT N CY 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; small ring amides
+ CT CT N SY 3 -3.43088 -3.00830 10.59807 -4.15890 0.00000 0.00000 ; sulfonamide
+ CT CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; disulfide all-atom
+ CT CT S CT 3 0.94140 2.31375 2.40999 -5.66514 0.00000 0.00000 ; sulfide all-atom
+ CT CT C* CW 3 -1.49369 1.49369 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
+ CT_2 CT C* CW 3 -1.49369 1.49369 0.00000 0.00000 0.00000 0.00000 ; TRP Chi-2
+ CT CT C+ HC 3 -4.18400 0.00000 4.18400 0.00000 0.00000 0.00000 ; carbocation
+ CT CT CO HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; acetal
+ CT CT CS CW 3 -1.49369 1.49369 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
+ CT CT CT F 3 1.46440 1.88280 0.00000 -3.34720 0.00000 0.00000 ; alkyl fluoride
+ CT CT CT N 3 5.48732 0.02719 0.00000 -5.51451 0.00000 0.00000 ; N-propylformamide
+ CT CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; sulfide all-atom
+ CT CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; hydrocarbon all-atom
+ CT CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; butanamide
+ CT CT CT Cl 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl chloride
+ CT CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
+ CT CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
+ CT CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; ammonium ion all-atom
+ CT CT CT NA 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
+ CT CT CT NC 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
+ CT CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; amine all-atom
+ CT CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus.
+ CT CT CT NY 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
+ CT CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; alcohols, ethers AA
+ CT CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; alcohols, ethers AA
+ CT CT CT SH 3 2.78446 0.27823 0.82844 -3.89112 0.00000 0.00000 ; thiol all-atom
+ CT CT CT SY 3 2.78446 0.27823 0.82844 -3.89112 0.00000 0.00000 ; thiol all-atom (mod 11/99)
+ CT CT CT CT_2 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; peptide sidechain
+ CT CT CT SY2 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ;
+ CT CT CV CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+ CT CT CV NB 3 4.90992 -1.78029 1.09621 -4.22584 0.00000 0.00000 ; 5-ethylimidazole
+ CT CT CW NA 3 1.04600 -3.55640 2.51040 0.00000 0.00000 0.00000 ; 2-ethyl pyrrole
+ CT CT CZ CZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
+ CT CT N2 H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; guanidinium
+ CT CT N2 H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom,
+ CT CT N3 H 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; ammonium ion all-atom
+ CT CT N3 CT 3 3.04176 -1.35144 0.51881 -2.20915 0.00000 0.00000 ; 2ary ammonium
+ CT CT N3 H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
+ CT CT NC NZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; azides
+ CT CT NO ON 3 1.67360 0.00000 -1.67360 0.00000 0.00000 0.00000 ; CT-CT-NO-ON nitroethane
+ CT CT NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
+ CT CT_3 NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
+ CT CT_2 NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; H2N-terminus
+ CT CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; amine all-atom
+ CT CT NY H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
+ CT CT NY H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
+ CT CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 ; alcohols AA
+ CT CT_4 OH HO 3 0.26778 -9.36798 9.10020 0.00000 0.00000 0.00000 ; trifluoroethanol
+ CT CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
+ CT CT P+ CT 3 1.04600 1.04600 2.09200 -4.18400 0.00000 0.00000 ; phosphonium ion
+ CT CT SH HS 3 -1.34516 5.85551 1.17989 -5.69024 0.00000 0.00000 ; thiol all-atom (mod 11/99)
+ CT CT SY N 3 0.00628 -4.19864 3.21331 0.97905 0.00000 0.00000 ; sulfonamide
+ CT CT C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
+ CT CT_2 C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
+ CT CT C_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde
+ CT CT C_2 OS 3 -1.15688 -3.47063 0.00000 4.62750 0.00000 0.00000 ; esters
+ CT CT C_2 O_2 3 3.10662 -3.77606 -5.13795 5.80739 0.00000 0.00000 ; aldehyde & ketone
+ CT CT CT_3 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ;
+ CT CT CT_3 NT 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ;
+ CT CT CT_3 HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
+ CT CT CT_3 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+ CT CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+ CT CT CT_2 HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
+ CT CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+ CT CT SY2 CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfone
+ CT CT SY2 OY 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfone
+ CT CX NA H 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
+ CT CY CY CY 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; cycropropane
+ CT CY CY HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; small ring *new* 11/99
+ CT N2 CA N 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
+ CT N2 CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
+ CT NY CA NZ 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; ARGN.
+ CT NY CA NY 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; ARGN.
+ CT N3 CT HC 3 0.63179 1.89535 0.00000 -2.52714 0.00000 0.00000 ; 2ary ammonium
+ CT NC NZ NZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; azides
+ CT NT CT HC 3 1.17152 3.51456 0.00000 -4.68608 0.00000 0.00000 ; amine all-atom
+ CT NT NT H 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
+ CT NT NT CT 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic hydrazines
+ CT NT OH HO 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
+ CT NT OS CT 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic hydroxylamines
+ CT OS C N 3 16.73600 4.18400 -20.92000 0.00000 0.00000 0.00000 ; carbamates
+ CT OS C O 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & esters
+ CT OS C HC 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
+ CT OS P CT 3 -3.34720 2.09200 13.80720 -12.55200 0.00000 0.00000 ; phosphonates
+ CT OS P O2 3 1.17570 3.52711 0.00000 -4.70281 0.00000 0.00000 ; Me2PO4 (-)
+ CT OS P OS 3 1.04600 3.13800 10.04160 -4.18400 0.00000 0.00000 ; Me2PO4 (-), from Amber.
+ CT OS CM HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
+ CT OS CO HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
+ CT OS CO OH 3 -6.45801 0.80961 5.68187 -0.03347 0.00000 0.00000 ; hexopyranoses
+ CT OS CO OS 3 -6.45801 0.80961 5.68187 -0.03347 0.00000 0.00000 ; hexopyranoses
+ CT OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
+ CT OS CT OH 3 -5.35761 13.61683 8.44331 -16.70253 0.00000 0.00000 ; acetals AA
+ CT OS CT OS 3 -5.35761 13.61683 8.44331 -16.70253 0.00000 0.00000 ; acetals AA
+ CT OS NT H 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
+ CT OS C_2 HC 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
+ CT OS C_2 O_2 3 21.43881 0.00000 -21.43881 0.00000 0.00000 0.00000 ; esters
+ CT P+ CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; phosphonium ion
+ CT SY N H 3 -15.61050 0.70291 20.50579 -5.59819 0.00000 0.00000 ; sulfonamide
+ CT C_2 C= HC 3 0.57530 1.72590 0.00000 -2.30120 0.00000 0.00000 ; ketone
+ CT C_2 CT CT 3 0.81797 -7.90567 0.60250 6.48520 0.00000 0.00000 ; ketone
+ CT C_2 CT HC 3 0.57530 1.72590 0.00000 -2.30120 0.00000 0.00000 ; ketone
+ CT C_2 OS CT 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
+ CT CT_3 N CT_2 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; Pro CG-CD-N-CA
+ CT CT_3 NT CT_2 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; Pro CG-CD-N-CA
+ CT CT_3 N3 H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom,
+ CT CT_3 N3 CT_2 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; Pro CG-CD-N-CA
+ CT CT_2 C N 3 5.00825 -1.69870 -0.37238 -2.93716 0.00000 0.00000 ; Psi prime peptides AA
+ CT CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides X-CT_2-C(O)-O
+ CT CT_2 N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-R
+ CT CT_2 N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; peptides H-N-CA-R
+ CT SY2 CT HC 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
+ CT_2 C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; peptide C-C(O)-N-H
+ CT_2 C N CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide - V1 changed to 2.3
+ CT C N CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide for ACE
+ CT N C CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide for NAC
+ CT_2 N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; peptide O-C(O)-N-C
+ CT_2 N C HC 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide - V1 changed to 2.3
+ CT_2 N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptide tert. amide
+ CT_2 N CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+ CT_2 NT CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+ CT_2 N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptide tert. amide
+ CT CT C O2 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; ASP
+ CT_2 CT C O2 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; ASP
+ CT_2 CT C N 3 -9.49768 -6.36386 8.89936 6.96218 0.00000 0.00000 ; ASN
+ CT_2 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; MET
+ CT_2 CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
+ CT_2 CT CV CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+ CT_2 CT CV NB 3 4.73838 -1.52507 1.30541 -4.51872 0.00000 0.00000 ; HID, HIE, HIP
+ CT_2 CT CW CV 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+ CT_2 CT CW NA 3 4.73838 -1.52507 1.30541 -4.51872 0.00000 0.00000 ; HID, HIE, HIP
+ CT_2 CT CX CX 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+ CT_2 CT CX NA 3 4.73838 -1.52507 1.30541 -4.51872 0.00000 0.00000 ; HID, HIE, HIP
+ CT_2 CT OH HO 3 -4.16308 6.71114 3.63590 -6.18395 0.00000 0.00000 ; Ser & Thr 02/00
+ CT_2 CT SH HS 3 -1.50624 5.37225 1.17989 -5.04590 0.00000 0.00000 ; thiol all-atom
+ CT_2 N3 CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+ CU CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+ CU CT SY N 3 0.00628 -4.19864 3.21331 0.97905 0.00000 0.00000 ; sulfonamide
+ CV CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+ CV CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+ CV CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
+ CV CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+ CV CW CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HID, HIE, HIP, Also Use: H-C-C-C(bz)
+ CW C* CT HC 3 -1.00416 -3.01248 0.00000 4.01664 0.00000 0.00000 ; 3-methylindole
+ CW CS CT HC 3 -1.00416 -3.01248 0.00000 4.01664 0.00000 0.00000 ; 3-methylindole
+ CW CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
+ CW CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+ CW CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
+ CW CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+ CW CV CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HID, HIE, HIP, Also Use: H-C-C-C(bz)
+ CW NA CR HA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID, &chi-4,4 prime,5 in HIP
+ CW NA CR NB 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID, chi-5 in HIE
+ CX CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
+ CX CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides
+ CX CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
+ CX CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
+ CX CX CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HID, HIE, HIP, Also Use: H-C-C-C(bz)
+ CX CX NA H 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
+ CX N2 CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
+ CX NA CR HA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-5 in HIE
+ CX NA CR NA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-5 in HIE
+ CY N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; small ring amides
+ CY CY N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
+ CY CY CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; small ring *new* 11/99
+ CY CY CY HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
+ CZ CT CT HC 3 0.76567 2.29701 0.00000 -3.06269 0.00000 0.00000 ; alkyne, nitrile
+ CZ CZ CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
+ Cl C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; acyl halide
+ Cl CM CM Cl 3 55.22880 3.34720 -58.57600 0.00000 0.00000 0.00000 ; chloroalkene
+ Cl CT CT Cl 3 -0.52300 0.52300 0.00000 0.00000 0.00000 0.00000 ; dichloride
+ Cl CT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl chloride
+ Cl CT CT NT 3 4.18400 -4.18400 0.00000 0.00000 0.00000 0.00000 ; 2-chloroethylamin
+ F C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; acyl halide
+ F CT CT F 3 -5.23000 5.23000 0.00000 0.00000 0.00000 0.00000 ; 1,2-difluoride
+ F CT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl fluoride
+ F CT CT OH 3 1.12968 3.38904 0.00000 -4.51872 0.00000 0.00000 ; trifluoroethanol
+ F CT CT_4 HC 3 0.65689 1.97066 0.00000 -2.62755 0.00000 0.00000 ; trifluoroethanol
+ F CT CT_4 OH 3 1.12968 3.38904 0.00000 -4.51872 0.00000 0.00000 ; trifluoroethanol
+ H N C N 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; imides
+ H N C O 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides wlj 6/20/97
+ H N C HC 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides
+ H N C OH 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; carbamates
+ H N C OS 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; carbamates
+ H N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N-methylformamide
+ H N CY HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
+ H N OH HO 3 -15.86991 -5.69442 21.56434 0.00000 0.00000 0.00000 ; hydroxamic acids
+ H N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-HC
+ H N CT_2 C 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-CT
+ H N2 CA N2 3 16.31760 0.00000 -16.31760 0.00000 0.00000 0.00000 ; guanidinium ion
+ H N2 CA NC 3 2.92880 -2.92880 0.00000 0.00000 0.00000 0.00000 ; Adenine RZ
+ H N2 CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; methylguanidinium ion
+ H N3 CT HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; ammonium ion all-atom
+ H NA CR HA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID
+ H NA CR NA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-5 in HIE
+ H NA CR NB 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID
+ H NA CW HA 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; chi-4 in TRP
+ H NA CX HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; chi-4 prime in HIE
+ H NT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; amine all-atom
+ H NT CT_3 HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; amine all-atom
+ H NT CT_2 HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; H2N-terminus
+ H NT NT H 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
+ H NT OH HO 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
+ H NY CA NY 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
+ H3 NY CA NY 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
+ H NY CA NZ 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
+ H3 NY CA NZ 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
+ H3 N2 CA N2 3 16.31760 0.00000 -16.31760 0.00000 0.00000 0.00000 ; guanidinium ion
+ H3 N2 CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; methylguanidinium ion
+ H3 N3 CT_3 HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; peptides H-N-CA-HC
+ H3 N3 CT_2 HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; peptides H-N-CA-HC
+ H3 N3 CT HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; ammonium ion all-atom
+ H3 NY CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; methylguanidinium ion
+ H3 NZ CA NY 3 16.31760 0.00000 -16.31760 0.00000 0.00000 0.00000 ; ARGN
+ HC C C N 3 -0.62760 1.88280 -1.25520 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+ HC C C O 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+ HC C C HC 3 1.67360 -1.67360 0.00000 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+ HC C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; aldehyde
+ HC C NC HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; imine
+ HC C OH HO 3 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000 ; carboxylic acid - aliphatic
+ HC C= C= HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
+ HC C= CM HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
+ HC C= C_2 O_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acrolein
+ HC CM C N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+ HC CM C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
+ HC CM CT HC 3 0.66525 1.99576 0.00000 -2.66102 0.00000 0.00000 ; alkene
+ HC CT C N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acetamide
+ HC CT C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; all carbonyls
+ HC CT C O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; caboxylates
+ HC CT C OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
+ HC CT C OS 3 0.27615 0.82844 0.00000 -1.10458 0.00000 0.00000 ; esters
+ HC CT C O_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde, ketone, ester
+ HC CT C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
+ HC CT N SY 3 -2.93508 -1.91418 6.09609 -1.24684 0.00000 0.00000 ; sulfonamide
+ HC CT P O2 3 0.52300 1.56900 0.00000 -2.09200 0.00000 0.00000 ; phosphonates
+ HC CT P OS 3 0.52300 1.56900 0.00000 -2.09200 0.00000 0.00000 ; phosphonates
+ HC CT S S 3 1.16734 3.50201 0.00000 -4.66935 0.00000 0.00000 ; disulfide all-atom
+ HC CT CA N2 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; MDDR amine all-atom
+ HC CT CA NT 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; amine all-atom
+ HC CT CO OS 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
+ HC CT CT N 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; N-ethylformamide
+ HC CT CT S 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; sulfide all-atom
+ HC CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon *new* 11/99
+ HC CT CT N2 3 -1.21755 -3.65264 0.00000 4.87018 0.00000 0.00000 ; ethylguanidinium ion
+ HC CT CT N3 3 0.80333 2.40999 0.00000 -3.21331 0.00000 0.00000 ; ammonium ion all-atom
+ HC CT CT NO 3 -0.47070 -1.41210 0.00000 1.88280 0.00000 0.00000 ; nitroethane
+ HC CT CT NT 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; amine all-atom
+ HC CT CT_2 NT 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; H2N-terminus
+ HC CT CT NY 3 -1.21755 -3.65264 0.00000 4.87018 0.00000 0.00000 ; ARGN.
+ HC CT CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
+ HC CT CT OS 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
+ HC CT CT P+ 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; phosphonium ion
+ HC CT CT SH 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; thiol all-atom
+ HC CT CT SY2 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
+ HC CT CT SY 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; sulfide all-atom
+ HC CT CU NB 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; from HC-CT-CV-NB
+ HC CT CV NB 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; HID, HIE, HIP
+ HC CT CW NA 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; HID, HIE, HIP Also Use: H-C-C-N
+ HC CT CX NA 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; HID, HIE, HIP
+ HC CT NO ON 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HC-CT-NO-ON nitro compounds
+ HC CT OH HO 3 0.94140 2.82420 0.00000 -3.76560 0.00000 0.00000 ; alcohols AA
+ HC CT_4 OH HO 3 0.99579 2.98738 0.00000 -3.98316 0.00000 0.00000 ; trifluoroethanol
+ HC CT OS P 3 0.74684 2.24053 0.00000 -2.98738 0.00000 0.00000 ; Me2PO4 (-)
+ HC CT SH HS 3 1.00416 3.01248 0.00000 -4.01664 0.00000 0.00000 ; thiol all-atom (mod 11/99)
+ HC CT SY N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ HC CT C_3 O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; carboxylate ion
+ HC CT_2 C_3 O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; carboxylate ion
+ HC CT C_2 OS 3 0.27615 0.82844 0.00000 -1.10458 0.00000 0.00000 ; esters
+ HC CT C_2 O_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde, ketone, ester
+ HC CT CT_3 N 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ;
+ HC CT CT_3 NT 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ;
+ HC CT CT_3 N3 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; N-ethylformamide
+ HC CT CT_2 N 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; peptide
+ HC CT CT_2 HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
+ HC CT CT_2 N3 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; peptide
+ HC CT SY2 OY 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
+ HC CY CY HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; small ring *new* 11/99
+ HC NC NZ NZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; azides
+ HC C_2 CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; aldehyde
+ HC CT_3 CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
+ HC CT_2 C N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; Psi bis peptides AA
+ HC CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides HC-CA-C(O)-O
+ HC CT_2 C OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
+ HC CT_2 C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
+ HC CT_2 CT S 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; thiol all-atom
+ HC CT_2 CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
+ HC CT_2 CT SH 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; thiol all-atom
+ HO OH C N 3 16.73600 4.18400 -20.92000 0.00000 0.00000 0.00000 ; carbamates
+ HO OH C O 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & ester
+ HO OH C O_3 3 23.01200 0.00000 -23.01200 0.00000 0.00000 0.00000 ; carboxylic acid - aliphatic
+ HO OH P O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
+ HO OH P OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
+ HO OH CO OS 3 -10.17967 2.64847 7.55630 -0.02510 0.00000 0.00000 ; hexopyranoses
+ N C C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+ N C CT_2 N 3 10.36376 -6.60654 -10.49347 6.73624 0.00000 0.00000 ; Psi peptides AA N-CA-C(O)-N
+ N C CT_2 N3 3 10.36376 -6.60654 -10.49347 6.73624 0.00000 0.00000 ; Psi peptides AA N-CA-C(O)-N
+ N C CT_2 NT 3 10.36376 -6.60654 -10.49347 6.73624 0.00000 0.00000 ; Psi peptides AA N-CA-C(O)-N
+ N CA CT NT 3 19.59994 -21.39070 4.05011 -2.25936 0.00000 0.00000 ; MDDR amine all-atom
+ N CT C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
+ N CT_2 C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; COOH terminus
+ N CT_2 C OH 3 14.43480 -11.00392 -3.43088 0.00000 0.00000 0.00000 ; COOH terminus, guess from NT
+ NT CT_2 C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; COOH terminus
+ NT CT_2 C OH 3 14.43480 -11.00392 -3.43088 0.00000 0.00000 0.00000 ; COOH terminus, guess from NT
+ N CT C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
+ N CT_2 C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
+ N CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides N-CA-C(O)-O
+ N CT_2 CT S 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cyx,
+ N CT_2 CT OH 3 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000 ; Chi for Ser & Thr
+ N CT_2 CT SH 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cys
+ N3 CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides X-CT_2-C(O)-O
+ N3 CT_2 C_3 O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; Zwitterion AAs
+ N3 CT_2 CT S 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cyx,
+ N3 CT_2 CT OH 3 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000 ; Chi for Ser & Thr
+ N3 CT_2 CT SH 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cys
+ N3 CT CT OH 3 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000 ;
+ NT CA CT NT 3 19.59994 -21.39070 4.05011 -2.25936 0.00000 0.00000 ; amine all-atom
+ NT CT C OH 3 14.43480 -11.00392 -3.43088 0.00000 0.00000 0.00000 ; RCOOH acid
+ NT CT CT NT 3 19.59994 -21.39070 4.05011 -2.25936 0.00000 0.00000 ; amine all-atom
+ NT CT CT OH 3 16.73600 -16.73600 0.00000 0.00000 0.00000 0.00000 ; 2-aminoethanol 6-31G* fit - wj
+ NT CT_2 CT OH 3 16.73600 -16.73600 0.00000 0.00000 0.00000 0.00000 ; H2N-terminus
+ NT CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H2N-terminus
+ NT CT_2 CT S 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; H2N-terminus
+ NT CT_2 CT SH 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; H2N-terminus
+ O C C O 3 16.73600 -3.34720 -13.38880 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
+ O C N OH 3 27.62695 0.00000 -27.62695 0.00000 0.00000 0.00000 ; hydroxamic acids
+ OH CT CT OH 3 18.96607 -18.96607 0.00000 0.00000 0.00000 0.00000 ; hexopyranoses
+ OH CT CT OS 3 9.03534 -9.03534 0.00000 0.00000 0.00000 0.00000 ; hexopyranoses
+ OS CT CT OS 3 -1.15060 1.15060 0.00000 0.00000 0.00000 0.00000 ; polyethers, crown ethers
+ CA CA N X 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; N-phenylamide
+ CT CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ CA CA CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
+ NZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; nitriles
+ O C CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
+ CT CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ CT CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ CT CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ CT CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ CT CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ CT CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ OY SY N X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ OY SY C3 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ OY SY CA X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ OY SY OY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ OY SY NT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ OY SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ CT CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ CZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
+ Cl CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
+ Cl CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
+ F CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
+ H N CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
+ F CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
+ H N CT_2 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-X
+ H N2 CA X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
+ H3 NY CA X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like (used for ARGN)
+ H N2 CQ X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
+ H NA CB X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+ H NA CR X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+ H NA CW X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+ HA CR NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+ HC CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ HC CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ HC CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ HC CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ HC CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ HC CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ HC CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ HC CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ N SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ X C CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
+ X C CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+ X C* CB X 3 14.01640 0.00000 -14.01640 0.00000 0.00000 0.00000 ;
+ X C* CW X 3 54.60120 0.00000 -54.60120 0.00000 0.00000 0.00000 ;
+ X CA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
+ X CA CA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CA CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
+ X CA CN X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+ X CA CR X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CA CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CA CU X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CA CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CA NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
+ X CB N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+ X CB CB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CB CN X 3 25.10400 0.00000 -25.10400 0.00000 0.00000 0.00000 ;
+ X CB CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CB NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CB NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CB NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CK NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+ X CK NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+ X CK NC X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+ X CM CM X 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
+ X CN NA X 3 12.76120 0.00000 -12.76120 0.00000 0.00000 0.00000 ;
+ X CQ N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+ X CQ NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CR S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
+ X CR CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+ X CR NA X 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ;
+ X CR NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+ X CR NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+ X CR OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring oxazole
+ X CS CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CS CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CU NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CV CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
+ X CV NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CV NB X 3 20.08320 0.00000 -20.08320 0.00000 0.00000 0.00000 ;
+ X CW S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
+ X CW CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
+ X CW NA X 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ;
+ X CW NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+ X CW OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring furan
+ X CY S X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
+ X CY CY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
+ X CZ CZ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
+ X NA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
+ X NA NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+ X NA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
+ X NB OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring isoxazole
+ X NC NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X OS S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
+ X CX CX X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
+ CT CT CO OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CT CT CO OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ HC CM CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ HC CM CT OS 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CT CM CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CT CM CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CA CA CT OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) benzyl alcohols & ethers
+ CA CA CT OS 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) benzyl alcohols & ethers
+ CT CT NA CB 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CT CT NA CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CA CT NA CB 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CA CT NA CK 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CA CT NA CR 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CA CT NA CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CB NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CK NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CR NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CW NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CT CT N* CM 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CT CT N* C 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CT CT N* C_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CT CT N* C_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CT CT N* CB 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CM N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ C N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ C_2 N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ C_3 N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CB N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CK N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
+ CA CA CT NT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) aromatics
+ CA CA CT N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) aromatics
+ CA CA CT NA 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) aromatics
+ CA OS P O2 3 1.17570 3.52711 0.00000 -4.70281 0.00000 0.00000 ; (From wildcard) MeOPO3 (2-) mll
+ C3 OS P O2 3 1.17570 3.52711 0.00000 -4.70281 0.00000 0.00000 ; (From wildcard) MeOPO3 (2-) mll
+ CT OS CT N 3 -5.23000 7.32200 6.27600 -8.36800 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+ CT OS CT N* 3 -5.23000 7.32200 6.27600 -8.36800 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+ H N2 CA N 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; (From wildcard) aniline-like
+ H N2 CA NA 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; (From wildcard) aniline-like
+ C CT CT Cl 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT CM 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT CO 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT C 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT C_2 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT CT_3 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT CZ 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT C_3 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT CB 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT CR 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT CV 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT CW 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT CX 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT CS 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT C+ 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C= CM CT OH 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
+ C= CM CT OS 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
+ CA CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; (From wildcard) disulfide all-atom
+ CT_2 CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; (From wildcard) disulfide all-atom
+ CW CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; (From wildcard) disulfide all-atom
+ Cl CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ CM CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ CO CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ C CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ C_2 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ CT_3 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ CZ CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ C_3 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ CB CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ C* CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ CR CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ CV CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ CW CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ CX CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ CS CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ C+ CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
+ Cl CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ CM CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ CA CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ CO CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ CT_2 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C_2 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ CT_3 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ CZ CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C_3 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ CB CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C* CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ CR CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ CV CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ CW CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ CX CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ CS CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ C+ CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
+ Cl CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ CM CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ CA CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ CO CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ CT_2 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ C CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ C_2 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ CT_3 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ CZ CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ C_3 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ CB CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ C* CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ CR CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ CV CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ CW CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ CX CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ CS CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ C+ CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
+ CM CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CT_2 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
+ C_2 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CT_3 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CZ CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C_3 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C_3 CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
+ CB CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C* CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C* CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
+ CR CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CV CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CW CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CX CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CV CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
+ CW CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
+ CX CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
+ CS CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C+ CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
+ Cl CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CM CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CO CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CT_2 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ C CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ C_2 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CT_3 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CZ CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ C_3 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CB CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ C* CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CR CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CV CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CW CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CX CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CS CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ C+ CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ Cl CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CM CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CO CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CT_2 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ C CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ C_2 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CT_3 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CZ CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ C_3 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CB CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ C* CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CR CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CV CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CW CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CX CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ CS CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ C+ CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
+ Cl CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ CM CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ CA CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ CO CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ CT_2 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ C CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ C_2 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ CT_3 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ CZ CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ C_3 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ CB CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ C* CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ CR CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ CV CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ CW CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ CX CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ CS CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ C+ CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
+ Cl CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CM CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CA CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CO CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CT_2 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ C_2 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CT_3 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CZ CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ C_3 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CB CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ C* CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CR CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CV CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CW CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CX CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CS CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ C+ CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CA CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ C CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ C_2 CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ C_3 CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ C* CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CV CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CW CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ CX CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
+ Cl CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ CM CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ CO CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ CT_2 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ C CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ C_2 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ CT_3 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ CZ CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ C_3 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ CB CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ C* CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ CR CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ CV CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ CW CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ CX CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ CS CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ C+ CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
+ C CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C_2 CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C_3 CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C3 CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CM CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
+ C CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
+ C_2 CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
+ C_3 CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
+ C CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
+ C_2 CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
+ C_3 CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
+ C CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
+ C_2 CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
+ C_3 CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
+ CM N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+ C N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+ C_2 N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+ C_3 N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+ CB N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+ CB NA CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+ CW NA CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
+ Cl CT_2 C N 3 5.00825 -1.69870 -0.37238 -2.93716 0.00000 0.00000 ; (From wildcard) Psi prime peptides AA
+ CM CM CT OH 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
+ CM CM CT OS 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
+ CT C= C OH 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+ CT C= C O 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+ CT C= C O_3 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+ CT C= C O_2 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+ CT CM C OH 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+ CT CM C O 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+ CT CM C O_3 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+ CT CM C O_2 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
+ HA CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ H4 CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CT CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CT CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CT CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CT CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CA CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CA CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CA CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CA CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C! CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C! CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C! CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C! CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C_2 CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C_2 CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C_2 CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C_2 CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C_3 CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C_3 CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C_3 CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C_3 CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C* CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C* CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C* CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CV CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CV CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CV CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CV CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CW CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CW CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CW CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CW CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CS CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CS CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CS CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CS CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CT CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CA CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C! CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C_2 CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C_3 CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ C* CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CV CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CW CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CS CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CT NA CW HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CT NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CN NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CR NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CW NA CW HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CW NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
+ CT NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+ CT NA CR NA 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+ CT NA CR NB 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+ CB NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+ CB NA CR NA 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+ CB NA CR NB 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+ CW NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+ CW NA CR NA 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+ CX NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+ CX NA CR NB 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
+ CT CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CT CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CT CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CT CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CT CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CA CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CA CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CA CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CA CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CA CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C_2 CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C_2 CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C_2 CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C_2 CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C_2 CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C_3 CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C_3 CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C_3 CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C_3 CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C_3 CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C3 CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C3 CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C3 CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C3 CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ C3 CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
+ CA CA N X 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; N-phenylamide
+ CT CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ CA CA CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
+ NZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; nitriles
+ O C CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
+ CT CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ CT CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ CT CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ CT CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ CT CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ CT CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ OY SY N X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ OY SY C3 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ OY SY CA X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ OY SY OY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ OY SY NT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ OY SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ CT CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ CZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
+ Cl CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
+ Cl CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
+ F CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
+ H N CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
+ F CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
+ H N CT_2 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-X
+ H N2 CA X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
+ H N2 CQ X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
+ H NA CB X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+ H NA CR X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+ H NA CW X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
+ HA CR NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+ HC CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ HC CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ HC CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ HC CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ HC CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ HC CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ HC CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ HC CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
+ N SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
+ X C CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
+ X C CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+ X C* CB X 3 14.01640 0.00000 -14.01640 0.00000 0.00000 0.00000 ;
+ X C* CW X 3 54.60120 0.00000 -54.60120 0.00000 0.00000 0.00000 ;
+ X CA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
+ X CA CA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CA CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
+ X CA CN X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+ X CA CR X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CA CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CA CU X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CA CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CA NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
+ X CB N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+ X CB CB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CB CN X 3 25.10400 0.00000 -25.10400 0.00000 0.00000 0.00000 ;
+ X CB CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CB NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CB NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CB NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CK NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+ X CK NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+ X CK NC X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+ X CM CM X 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
+ X CN NA X 3 12.76120 0.00000 -12.76120 0.00000 0.00000 0.00000 ;
+ X CQ N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+ X CQ NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CR S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
+ X CR CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+ X CR NA X 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ;
+ X CR NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+ X CR NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
+ X CR OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring oxazole
+ X CS CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CS CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CU NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CV CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
+ X CV NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X CV NB X 3 20.08320 0.00000 -20.08320 0.00000 0.00000 0.00000 ;
+ X CW S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
+ X CW CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
+ X CW NA X 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ;
+ X CW NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+ X CW OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring furan
+ X CY S X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
+ X CY CY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
+ X CZ CZ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
+ X NA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
+ X NA NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
+ X NA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
+ X NB OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring isoxazole
+ X NC NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
+ X OS S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
+ X CX CX X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
+; Residue-specific sidechain dihedrals, and sidechain acids. Use explicitly in rtp or top files.
+; Chi-1 N-C-C-O in SER & THR
+
+; Chi-1 CO-C-C-O in SER & THR
+
+; Chi-2 C-C-OH-OH in SER & THR
+
+; Chi-1 N-C-C-S in CYS & CYX
+
+; Chi-1 CO-C-C-S in CYS & CYX
+
+; Chi-1 N-C-C-C in ASN
+
+; Chi-1 C-C-C-CO in ASN
+
+; Chi-2 C-C-CO-N in ASN
+
+; Chi-1 N-C-C-C in GLN
+
+; Chi-1 C-C-C-CO in GLN
+
+; Chi-3 C-C-CO-N in GLN
+
+; Chi-1 N-C-C-C in HIS (HID & HIE)
+
+; Chi-1 C-C-C-CO in HIS (HID & HIE)
+
+; Chi-2 C-C-C-N in HIS (HID & HIE)
+
+; Chi-1 N-C-C-C in HIP
+
+; Chi-1 C-C-C-CO in HIP
+
+; Chi-1 N-C-C-C in LEU
+
+; Chi-1 C-C-C-CO in LEU
+
+; Chi-1 N-C-C-C in VAL
+
+; Chi-1 C-C-C-CO in VAL
+
+; Chi-1 N-C-C-C in ILE
+
+; Chi-1 C-C-C-CO in ILE
+
+; Chi-1 N-C-C-C in MET
+
+; Chi-1 C-C-C-CO in MET
+
+; Chi-1 N-C-C-C in TRP
+
+; Chi-1 C-C-C-CO in TRP
+
+; Chi-1 N-C-C-C in ASP
+
+; Chi-1 C-C-C-CO in ASP
+
+; Chi-1 N-C-C-C in GLU
+
+; Chi-1 C-C-C-CO in GLU
+
+; Chi-1 N-C-C-C in LYS
+
+; Chi-1 C-C-C-CO in LYS
+
+; Chi-5 C-C-N-H in LYSH
+
+; Chi-1 N-C-C-C in ARG
+
+; Chi-1 C-C-C-CO in ARG
+
+; Sidechain RCOOH acid (GLUH and ASPH), O=C-OH-HO dihedral
+
+; Sidechain RCOOH acid (GLUH and ASPH), CT-C-OH-HO dihedral
+
+
+
+; Below are extra dihedrals for some special organic molecules.
+; Since the atom types are identical to other dihedrals you have to specify
+; them explicitly with a define if you happen to simulate this type of molecule.
+
+; CT-C-OH-HO in 1,2-diacid monoanion
+
+; CT-CT-C-O in 1,2-diacid monoanion
+
+; CT-CT-CT-CT in perfluoroalkanes
+
+; CT-CT-NT-CT in exocyclic 1,4-diamines
+
+; CT-CT-NT-CT in exocyclic amines
+
+; CT-CT-NT-H in azetidine / 4 membered cyclic amines
+
+; CT-CT-NT-H in pyrrolidine / 5 membered cyclic amines
+
+; CT-CT-NT-H in cyclic amines
+
+; CT-CT-NT-H in cyclic 1,4-diamines
+
+; HC-C-C-O in dicarbonyls
+
+; OH-CT-CT-OH in diols
+
+; OH-CT-CT-OH in triols
+
+; CT-CT-CT-OH in polyols
+
+; CT-CT-OH-HO in hexopyranoses
+
+; CT-CT-CT-O? in hexopyranoses
+
+; C-CT-CT-C in dicarboxylic acid
+
+; O-C-OH-HO in dicarboxylic acid
+
+; CT-C-OH-HO in dicarboxylic acid
+
+; HC-C-OH-HO in dicarboxylic acid
+
+; C-CT-CT-HC in dicarboxylic acid
+
+; CT-CT-C-O in dicarboxylic acid
+
+; C-CT-C-OH in dicarboxylic acid
+
+
+
+
+[ dihedraltypes ]
+; Improper OPLS dihedrals to keep groups planar.
+; (OPLS doesnt use impropers for chiral atoms).
+; Since these functions are periodic of the form 1-cos(2*x), they are actually
+; implemented as proper dihedrals [1+cos(2*x+180)] for the moment,
+; to keep things compatible.
+; The defines are used in ffoplsaa.rtp or directly in your .top file.
+
+; O?-C -X -Y improper torsion. C can be C_2 or C_3 too.
+
+; X-NO-ON-NO improper torsion.
+
+; N2-X-N2-N2 improper torsion.
+
+; Z -N?-X -Y improper torsion
+
+; Z -CM-X -Y improper torsion. CM can be C= too.
+
+; Z -CA-X -Y improper torsion. CA is any ring carbon (CA,CB,CN,CV,CW,CR,CK,CQ,CS,C*)
+
+
+;
+; This bit added by DvdS for quartz simulation 2005-05-07
+; These parameters are taken from GROMOS and were also used in
+; Wensink et al. Langmuir 16 (2000) pp. 7392-7400
+;
+[ bondtypes ]
+; i j func b0 kb
+ SI OS 1 0.16300 251040. ; From GROMACS
+ SI OH 1 0.16300 251040. ;
+
+[ angletypes ]
+; i j k func th0 cth
+ SI OS SI 1 155.000 397.480
+ OS SI OS 1 109.500 397.480
+ OH SI OS 1 109.500 397.480
+ SI OH HO 1 109.500 397.480
+
+[ dihedraltypes ]
+; i j k l func coefficients
+; Added DvdS for Quartz simulations
+ SI OS 1 0.000 3.766 3
+ SI OH 1 0.000 3.766 3
+
+; Added by DvdS for DMSO 17/06/2006
+ [ bondtypes ]
+ O2 S 1 0.153 400000
+
+ [ angletypes ]
+ O2 S CT 1 107 400
+
+ [ dihedraltypes ]
+ O2 S CT HC 3 1.35352 4.06057 0.00000 -5.41410 0.00000 0.00000 ; sulfide all-atom
+
+[ implicit_genborn_params ]
+
+; atype sar st pi gbr hct
+opls_102 0.16 1 1.215 0.1625 0.79 ; N (RNH3+)
+opls_135 0.2 1 0.880 0.190 0.72 ; CB
+opls_136 0.19 1 1.045 0.190 0.72 ; CB
+opls_137 0.18 1 1.276 0.190 0.72 ; CB
+opls_140 0.1 1 1 0.125 0.85 ; HA
+opls_145 0.18 1 1.073 0.1875 0.72 ; CG
+opls_146 0.1 1 1 0.115 0.85 ; HD2
+opls_149 0.19 1 1.045 0.190 0.72 ; CB
+opls_154 0.152 1 1.080 0.1535 0.85 ; OG
+opls_155 0.1 1 1 0.105 0.85 ; HG
+opls_157 0.19 1 1.045 0.190 0.72 ; CB
+opls_158 0.18 1 1.276 0.190 0.72 ; CB
+opls_166 0.18 1 1.073 0.1875 0.72 ; CZ
+opls_167 0.15 1 1.080 0.1535 0.85 ; OH
+opls_168 0.1 1 1 0.105 0.85 ; HH
+opls_200 0.18 1 1.121 0.1775 0.96 ; SG
+opls_202 0.18 1 1.121 0.1775 0.96 ; SD
+opls_203 0.18 1 1.121 0.1775 0.96 ; S
+opls_204 0.1 1 1 0.125 0.85 ; HG
+opls_206 0.19 1 1.045 0.190 0.72 ; CB
+opls_209 0.2 1 0.880 0.190 0.72 ; CE
+opls_210 0.19 1 1.045 0.190 0.72 ; CG
+opls_214 0.19 1 1.045 0.190 0.72 ; CB
+opls_223B 0.19 1 1.045 0.190 0.72 ; CA
+opls_224B 0.18 1 1.276 0.190 0.72 ; CA
+opls_235 0.172 1 1.554 0.1875 0.72 ; C
+opls_236 0.15 1 0.926 0.148 0.85 ; O
+opls_237 0.16 1 1.215 0.17063 0.79 ; ND2
+opls_238 0.155 1 1.028 0.17063 0.79 ; N
+opls_239 0.155 1 1.028 0.17063 0.79 ; N
+opls_240 0.1 1 1 0.115 0.85 ; HD21
+opls_241 0.1 1 1 0.115 0.85 ; H
+opls_245 0.19 1 1.045 0.190 0.72 ; CD
+opls_246 0.18 1 1.276 0.190 0.72 ; CA
+opls_271 0.172 1 1.554 0.1875 0.72 ; CG
+opls_272 0.17 1 0.922 0.148 0.85 ; OD1
+opls_274 0.19 1 1.045 0.190 0.72 ; CB
+opls_283 0.18 1 1.276 0.190 0.72 ; CA on C-terminal ALA,CYS,SER,THR,HIS,ASP,ASN
+opls_284 0.19 1 1.045 0.190 0.72 ; CA on C-terminal GLY
+opls_285 0.18 1 1.276 0.190 0.72 ; CA on C-terminal PRO
+opls_287 0.16 1 1.215 0.1625 0.79 ; NZ
+opls_290 0.1 1 1 0.115 0.85 ; HZ1
+opls_292 0.19 1 1.045 0.190 0.72 ; CE
+opls_292B 0.19 1 1.045 0.190 0.72 ; CA in GLY-NH3+ N-term.
+opls_293B 0.18 1 1.276 0.190 0.72 ; CA in NH3+ N-term, All AA except GLY & PRO
+opls_295 0.18 1 1.276 0.190 0.72 ; AA C-alpha on N-term PRO
+opls_296 0.19 1 1.045 0.190 0.72 ; AA:C-delta in N-term PRO NH2+
+opls_300 0.16 1 1.215 0.17063 0.79 ; NH1
+opls_301 0.1 1 1 0.115 0.85 ; HH11
+opls_302 0.172 0.012 1.554 0.1875 0.72 ; CZ (why 0.012 in Charmm?)
+opls_303 0.155 1 1.028 0.17063 0.79 ; NE
+opls_304 0.1 1 1 0.115 0.85 ; HE
+opls_307 0.19 1 1.045 0.190 0.72 ; CD
+opls_308 0.19 1 1.045 0.190 0.72 ; CG
+opls_309 0.16 1 1.215 0.1625 0.79 ; N (R2NH2+), N-terminal PRO NH2+
+opls_310 0.1 1 1 0.115 0.85 ; H (R2NH2+)
+opls_500 0.172 0.012 1.554 0.1875 0.72 ; CG
+opls_501 0.172 0.012 1.554 0.1875 0.72 ; CD2
+opls_502 0.172 0.012 1.554 0.1875 0.72 ; CE2
+opls_503 0.155 1 1.028 0.17063 0.79 ; NE2
+opls_504 0.1 1 1 0.125 0.85 ; HE2
+opls_505 0.19 1 1.045 0.190 0.72 ; CB
+opls_506 0.18 1 1.073 0.1875 0.72 ; CE1
+opls_507 0.172 0.012 1.554 0.1875 0.72 ; CG
+opls_508 0.18 1 1.073 0.1875 0.72 ; CD2
+opls_509 0.18 1 1.073 0.1875 0.72 ; CE1
+opls_510 0.172 1 1.554 0.1875 0.72 ; CG
+opls_511 0.155 1 1.028 0.17063 0.79 ; ND1
+opls_512 0.155 1 1.028 0.17063 0.79 ; ND1
+opls_513 0.1 1 1 0.115 0.85 ; HD1
+opls_514 0.18 1 1.073 0.1875 0.72 ; CD1
+opls_900 0.16 1 1.215 0.1625 0.79 ; NZ
+opls_906 0.19 1 1.045 0.190 0.72 ; CE
+opls_909 0.1 1 1 0.115 0.85 ; HZ1
+opls_911 0.1 1 1 0.125 0.85 ; HE1
+
+; masscenters for vsites do not have gbsa parameters
+
+MNH2 0 0 0 0 0
+MNH3 0 0 0 0 0
+MCH3A 0 0 0 0 0
+MCH3B 0 0 0 0 0
+
+[ moleculetype ]
+; Name nrexcl
+Protein_chain_1 3
+
+[ atoms ]
+; nr type resnr residue atom cgnr charge mass typeB chargeB massB
+; residue 50 ASP rtp ASP q 0.0
+ 1 opls_287 50 ASP N 1 -0.3 14.0067 ; qtot -0.3
+ 2 opls_290 50 ASP H1 1 0.33 1.008 ; qtot 0.03
+ 3 opls_290 50 ASP H2 1 0.33 1.008 ; qtot 0.36
+ 4 opls_290 50 ASP H3 1 0.33 1.008 ; qtot 0.69
+ 5 opls_293B 50 ASP CA 1 0.25 12.011 ; qtot 0.94
+ 6 opls_140 50 ASP HA 1 0.06 1.008 ; qtot 1
+ 7 opls_274 50 ASP CB 2 -0.22 12.011 ; qtot 0.78
+ 8 opls_140 50 ASP HB1 2 0.06 1.008 ; qtot 0.84
+ 9 opls_140 50 ASP HB2 2 0.06 1.008 ; qtot 0.9
+ 10 opls_271 50 ASP CG 3 0.7 12.011 ; qtot 1.6
+ 11 opls_272 50 ASP OD1 3 -0.8 15.9994 ; qtot 0.8
+ 12 opls_272 50 ASP OD2 3 -0.8 15.9994 ; qtot 0
+ 13 opls_235 50 ASP C 4 0.5 12.011 ; qtot 0.5
+ 14 opls_236 50 ASP O 4 -0.5 15.9994 ; qtot 0
+; residue 51 VALrtp VAL q 0.0
+ 15 opls_238_ 51 VAL N 5 -0.5 14.0067 ; qtot -0.5
+ 16 opls_241_ 51 VAL H 5 0.3 1.008 ; qtot -0.2
+ 17 opls_224B_ 51 VAL CA 5 0.14 12.011 ; qtot -0.06
+ 18 opls_140_ 51 VAL HA 5 0.06 1.008 ; qtot 0
+ 19 opls_137_ 51 VAL CB 6 -0.06 12.011 ; qtot -0.06
+ 20 opls_140_ 51 VAL HB 6 0.06 1.008 ; qtot 0
+ 21 opls_135_ 51 VAL CG1 7 -0.18 12.011 ; qtot -0.18
+ 22 opls_140_ 51 VAL HG11 7 0.06 1.008 ; qtot -0.12
+ 23 opls_140_ 51 VAL HG12 7 0.06 1.008 ; qtot -0.06
+ 24 opls_140_ 51 VAL HG13 7 0.06 1.008 ; qtot 0
+ 25 opls_135_ 51 VAL CG2 8 -0.18 12.011 ; qtot -0.18
+ 26 opls_140_ 51 VAL HG21 8 0.06 1.008 ; qtot -0.12
+ 27 opls_140_ 51 VAL HG22 8 0.06 1.008 ; qtot -0.06
+ 28 opls_140_ 51 VAL HG23 8 0.06 1.008 ; qtot 0
+ 29 opls_235_ 51 VAL C 9 0.5 12.011 ; qtot 0.5
+ 30 opls_236_ 51 VAL O 9 -0.5 15.9994 ; qtot 0
+; residue 52 GLU_tp GLU q -1.0
+ 31 opls_238_ 52 GLU N 10 -0.5 14.0067 ; qtot -0.5
+ 32 opls_241_ 52 GLU H 10 0.3 1.008 ; qtot -0.2
+ 33 opls_224B_ 52 GLU CA 10 0.14 12.011 ; qtot -0.06
+ 34 opls_140_ 52 GLU HA 10 0.06 1.008 ; qtot 0
+ 35 opls_136_ 52 GLU CB 11 -0.12 12.011 ; qtot -0.12
+ 36 opls_140_ 52 GLU HB1 11 0.06 1.008 ; qtot -0.06
+ 37 opls_140_ 52 GLU HB2 11 0.06 1.008 ; qtot 0
+ 38 opls_274_ 52 GLU CG 12 -0.22 12.011 ; qtot -0.22
+ 39 opls_140_ 52 GLU HG1 12 0.06 1.008 ; qtot -0.16
+ 40 opls_140_ 52 GLU HG2 12 0.06 1.008 ; qtot -0.1
+ 41 opls_271_ 52 GLU CD 13 0.7 12.011 ; qtot 0.6
+ 42 opls_272_ 52 GLU OE1 13 -0.8 15.9994 ; qtot -0.2
+ 43 opls_272_ 52 GLU OE2 13 -0.8 15.9994 ; qtot -1
+ 44 opls_235_ 52 GLU C 14 0.5 12.011 ; qtot -0.5
+ 45 opls_236_ 52 GLU O 14 -0.5 15.9994 ; qtot -1
+; residue 53 GLU_tp GLU q -1.0
+ 46 opls_238_ 53 GLU N 15 -0.5 14.0067 ; qtot -1.5
+ 47 opls_241_ 53 GLU H 15 0.3 1.008 ; qtot -1.2
+ 48 opls_224B_ 53 GLU CA 15 0.14 12.011 ; qtot -1.06
+ 49 opls_140_ 53 GLU HA 15 0.06 1.008 ; qtot -1
+ 50 opls_136_ 53 GLU CB 16 -0.12 12.011 ; qtot -1.12
+ 51 opls_140_ 53 GLU HB1 16 0.06 1.008 ; qtot -1.06
+ 52 opls_140_ 53 GLU HB2 16 0.06 1.008 ; qtot -1
+ 53 opls_274_ 53 GLU CG 17 -0.22 12.011 ; qtot -1.22
+ 54 opls_140_ 53 GLU HG1 17 0.06 1.008 ; qtot -1.16
+ 55 opls_140_ 53 GLU HG2 17 0.06 1.008 ; qtot -1.1
+ 56 opls_271_ 53 GLU CD 18 0.7 12.011 ; qtot -0.4
+ 57 opls_272_ 53 GLU OE1 18 -0.8 15.9994 ; qtot -1.2
+ 58 opls_272_ 53 GLU OE2 18 -0.8 15.9994 ; qtot -2
+ 59 opls_235_ 53 GLU C 19 0.5 12.011 ; qtot -1.5
+ 60 opls_236_ 53 GLU O 19 -0.5 15.9994 ; qtot -2
+; residue 54 LYSrtp LYSH q +1.0
+ 61 opls_238 54 LYS N 20 -0.5 14.0067 ; qtot -2.5
+ 62 opls_241 54 LYS H 20 0.3 1.008 ; qtot -2.2
+ 63 opls_224B 54 LYS CA 20 0.14 12.011 ; qtot -2.06
+ 64 opls_140 54 LYS HA 20 0.06 1.008 ; qtot -2
+ 65 opls_136 54 LYS CB 21 -0.12 12.011 ; qtot -2.12
+ 66 opls_140 54 LYS HB1 21 0.06 1.008 ; qtot -2.06
+ 67 opls_140 54 LYS HB2 21 0.06 1.008 ; qtot -2
+ 68 opls_136 54 LYS CG 22 -0.12 12.011 ; qtot -2.12
+ 69 opls_140 54 LYS HG1 22 0.06 1.008 ; qtot -2.06
+ 70 opls_140 54 LYS HG2 22 0.06 1.008 ; qtot -2
+ 71 opls_136 54 LYS CD 23 -0.12 12.011 ; qtot -2.12
+ 72 opls_140 54 LYS HD1 23 0.06 1.008 ; qtot -2.06
+ 73 opls_140 54 LYS HD2 23 0.06 1.008 ; qtot -2
+ 74 opls_292 54 LYS CE 24 0.19 12.011 ; qtot -1.81
+ 75 opls_140 54 LYS HE1 24 0.06 1.008 ; qtot -1.75
+ 76 opls_140 54 LYS HE2 24 0.06 1.008 ; qtot -1.69
+ 77 opls_287 54 LYS NZ 25 -0.3 14.0067 ; qtot -1.99
+ 78 opls_290 54 LYS HZ1 25 0.33 1.008 ; qtot -1.66
+ 79 opls_290 54 LYS HZ2 25 0.33 1.008 ; qtot -1.33
+ 80 opls_290 54 LYS HZ3 25 0.33 1.008 ; qtot -1
+ 81 opls_235 54 LYS C 26 0.5 12.011 ; qtot -0.5
+ 82 opls_236 54 LYS O 26 -0.5 15.9994 ; qtot -1
+; residue 55 ASPrtp ASP q -1.0
+ 83 opls_238 55 ASP N 27 -0.5 14.0067 ; qtot -1.5
+ 84 opls_241 55 ASP H 27 0.3 1.008 ; qtot -1.2
+ 85 opls_224B 55 ASP CA 27 0.14 12.011 ; qtot -1.06
+ 86 opls_140 55 ASP HA 27 0.06 1.008 ; qtot -1
+ 87 opls_274 55 ASP CB 28 -0.22 12.011 ; qtot -1.22
+ 88 opls_140 55 ASP HB1 28 0.06 1.008 ; qtot -1.16
+ 89 opls_140 55 ASP HB2 28 0.06 1.008 ; qtot -1.1
+ 90 opls_271 55 ASP CG 29 0.7 12.011 ; qtot -0.4
+ 91 opls_272 55 ASP OD1 29 -0.8 15.9994 ; qtot -1.2
+ 92 opls_272 55 ASP OD2 29 -0.8 15.9994 ; qtot -2
+ 93 opls_235 55 ASP C 30 0.5 12.011 ; qtot -1.5
+ 94 opls_236 55 ASP O 30 -0.5 15.9994 ; qtot -2
+; residue 56 LEUrtp LEU q 0.0
+ 95 opls_238 56 LEU N 31 -0.5 14.0067 ; qtot -2.5
+ 96 opls_241 56 LEU H 31 0.3 1.008 ; qtot -2.2
+ 97 opls_224B 56 LEU CA 31 0.14 12.011 ; qtot -2.06
+ 98 opls_140 56 LEU HA 31 0.06 1.008 ; qtot -2
+ 99 opls_136 56 LEU CB 32 -0.12 12.011 ; qtot -2.12
+ 100 opls_140 56 LEU HB1 32 0.06 1.008 ; qtot -2.06
+ 101 opls_140 56 LEU HB2 32 0.06 1.008 ; qtot -2
+ 102 opls_137 56 LEU CG 33 -0.06 12.011 ; qtot -2.06
+ 103 opls_140 56 LEU HG 33 0.06 1.008 ; qtot -2
+ 104 opls_135 56 LEU CD1 34 -0.18 12.011 ; qtot -2.18
+ 105 opls_140 56 LEU HD11 34 0.06 1.008 ; qtot -2.12
+ 106 opls_140 56 LEU HD12 34 0.06 1.008 ; qtot -2.06
+ 107 opls_140 56 LEU HD13 34 0.06 1.008 ; qtot -2
+ 108 opls_135 56 LEU CD2 35 -0.18 12.011 ; qtot -2.18
+ 109 opls_140 56 LEU HD21 35 0.06 1.008 ; qtot -2.12
+ 110 opls_140 56 LEU HD22 35 0.06 1.008 ; qtot -2.06
+ 111 opls_140 56 LEU HD23 35 0.06 1.008 ; qtot -2
+ 112 opls_235 56 LEU C 36 0.5 12.011 ; qtot -1.5
+ 113 opls_236 56 LEU O 36 -0.5 15.9994 ; qtot -2
+; residue 57 GLUrtp GLU q -1.0
+ 114 opls_238 57 GLU N 37 -0.5 14.0067 ; qtot -2.5
+ 115 opls_241 57 GLU H 37 0.3 1.008 ; qtot -2.2
+ 116 opls_224B 57 GLU CA 37 0.14 12.011 ; qtot -2.06
+ 117 opls_140 57 GLU HA 37 0.06 1.008 ; qtot -2
+ 118 opls_136 57 GLU CB 38 -0.12 12.011 ; qtot -2.12
+ 119 opls_140 57 GLU HB1 38 0.06 1.008 ; qtot -2.06
+ 120 opls_140 57 GLU HB2 38 0.06 1.008 ; qtot -2
+ 121 opls_274 57 GLU CG 39 -0.22 12.011 ; qtot -2.22
+ 122 opls_140 57 GLU HG1 39 0.06 1.008 ; qtot -2.16
+ 123 opls_140 57 GLU HG2 39 0.06 1.008 ; qtot -2.1
+ 124 opls_271 57 GLU CD 40 0.7 12.011 ; qtot -1.4
+ 125 opls_272 57 GLU OE1 40 -0.8 15.9994 ; qtot -2.2
+ 126 opls_272 57 GLU OE2 40 -0.8 15.9994 ; qtot -3
+ 127 opls_235 57 GLU C 41 0.5 12.011 ; qtot -2.5
+ 128 opls_236 57 GLU O 41 -0.5 15.9994 ; qtot -3
+; residue 58 LYSrtp LYSH q +1.0
+ 129 opls_238 58 LYS N 42 -0.5 14.0067 ; qtot -3.5
+ 130 opls_241 58 LYS H 42 0.3 1.008 ; qtot -3.2
+ 131 opls_224B 58 LYS CA 42 0.14 12.011 ; qtot -3.06
+ 132 opls_140 58 LYS HA 42 0.06 1.008 ; qtot -3
+ 133 opls_136 58 LYS CB 43 -0.12 12.011 ; qtot -3.12
+ 134 opls_140 58 LYS HB1 43 0.06 1.008 ; qtot -3.06
+ 135 opls_140 58 LYS HB2 43 0.06 1.008 ; qtot -3
+ 136 opls_136 58 LYS CG 44 -0.12 12.011 ; qtot -3.12
+ 137 opls_140 58 LYS HG1 44 0.06 1.008 ; qtot -3.06
+ 138 opls_140 58 LYS HG2 44 0.06 1.008 ; qtot -3
+ 139 opls_136 58 LYS CD 45 -0.12 12.011 ; qtot -3.12
+ 140 opls_140 58 LYS HD1 45 0.06 1.008 ; qtot -3.06
+ 141 opls_140 58 LYS HD2 45 0.06 1.008 ; qtot -3
+ 142 opls_292 58 LYS CE 46 0.19 12.011 ; qtot -2.81
+ 143 opls_140 58 LYS HE1 46 0.06 1.008 ; qtot -2.75
+ 144 opls_140 58 LYS HE2 46 0.06 1.008 ; qtot -2.69
+ 145 opls_287 58 LYS NZ 47 -0.3 14.0067 ; qtot -2.99
+ 146 opls_290 58 LYS HZ1 47 0.33 1.008 ; qtot -2.66
+ 147 opls_290 58 LYS HZ2 47 0.33 1.008 ; qtot -2.33
+ 148 opls_290 58 LYS HZ3 47 0.33 1.008 ; qtot -2
+ 149 opls_235 58 LYS C 48 0.5 12.011 ; qtot -1.5
+ 150 opls_236 58 LYS O 48 -0.5 15.9994 ; qtot -2
+; residue 59 LYSrtp LYSH q +1.0
+ 151 opls_238 59 LYS N 49 -0.5 14.0067 ; qtot -2.5
+ 152 opls_241 59 LYS H 49 0.3 1.008 ; qtot -2.2
+ 153 opls_224B 59 LYS CA 49 0.14 12.011 ; qtot -2.06
+ 154 opls_140 59 LYS HA 49 0.06 1.008 ; qtot -2
+ 155 opls_136 59 LYS CB 50 -0.12 12.011 ; qtot -2.12
+ 156 opls_140 59 LYS HB1 50 0.06 1.008 ; qtot -2.06
+ 157 opls_140 59 LYS HB2 50 0.06 1.008 ; qtot -2
+ 158 opls_136 59 LYS CG 51 -0.12 12.011 ; qtot -2.12
+ 159 opls_140 59 LYS HG1 51 0.06 1.008 ; qtot -2.06
+ 160 opls_140 59 LYS HG2 51 0.06 1.008 ; qtot -2
+ 161 opls_136 59 LYS CD 52 -0.12 12.011 ; qtot -2.12
+ 162 opls_140 59 LYS HD1 52 0.06 1.008 ; qtot -2.06
+ 163 opls_140 59 LYS HD2 52 0.06 1.008 ; qtot -2
+ 164 opls_292 59 LYS CE 53 0.19 12.011 ; qtot -1.81
+ 165 opls_140 59 LYS HE1 53 0.06 1.008 ; qtot -1.75
+ 166 opls_140 59 LYS HE2 53 0.06 1.008 ; qtot -1.69
+ 167 opls_287 59 LYS NZ 54 -0.3 14.0067 ; qtot -1.99
+ 168 opls_290 59 LYS HZ1 54 0.33 1.008 ; qtot -1.66
+ 169 opls_290 59 LYS HZ2 54 0.33 1.008 ; qtot -1.33
+ 170 opls_290 59 LYS HZ3 54 0.33 1.008 ; qtot -1
+ 171 opls_235 59 LYS C 55 0.5 12.011 ; qtot -0.5
+ 172 opls_236 59 LYS O 55 -0.5 15.9994 ; qtot -1
+; residue 60 VALrtp VAL q 0.0
+ 173 opls_238 60 VAL N 56 -0.5 14.0067 ; qtot -1.5
+ 174 opls_241 60 VAL H 56 0.3 1.008 ; qtot -1.2
+ 175 opls_224B 60 VAL CA 56 0.14 12.011 ; qtot -1.06
+ 176 opls_140 60 VAL HA 56 0.06 1.008 ; qtot -1
+ 177 opls_137 60 VAL CB 57 -0.06 12.011 ; qtot -1.06
+ 178 opls_140 60 VAL HB 57 0.06 1.008 ; qtot -1
+ 179 opls_135 60 VAL CG1 58 -0.18 12.011 ; qtot -1.18
+ 180 opls_140 60 VAL HG11 58 0.06 1.008 ; qtot -1.12
+ 181 opls_140 60 VAL HG12 58 0.06 1.008 ; qtot -1.06
+ 182 opls_140 60 VAL HG13 58 0.06 1.008 ; qtot -1
+ 183 opls_135 60 VAL CG2 59 -0.18 12.011 ; qtot -1.18
+ 184 opls_140 60 VAL HG21 59 0.06 1.008 ; qtot -1.12
+ 185 opls_140 60 VAL HG22 59 0.06 1.008 ; qtot -1.06
+ 186 opls_140 60 VAL HG23 59 0.06 1.008 ; qtot -1
+ 187 opls_235 60 VAL C 60 0.5 12.011 ; qtot -0.5
+ 188 opls_236 60 VAL O 60 -0.5 15.9994 ; qtot -1
+; residue 61 LYSrtp LYSH q +1.0
+ 189 opls_238 61 LYS N 61 -0.5 14.0067 ; qtot -1.5
+ 190 opls_241 61 LYS H 61 0.3 1.008 ; qtot -1.2
+ 191 opls_224B 61 LYS CA 61 0.14 12.011 ; qtot -1.06
+ 192 opls_140 61 LYS HA 61 0.06 1.008 ; qtot -1
+ 193 opls_136 61 LYS CB 62 -0.12 12.011 ; qtot -1.12
+ 194 opls_140 61 LYS HB1 62 0.06 1.008 ; qtot -1.06
+ 195 opls_140 61 LYS HB2 62 0.06 1.008 ; qtot -1
+ 196 opls_136 61 LYS CG 63 -0.12 12.011 ; qtot -1.12
+ 197 opls_140 61 LYS HG1 63 0.06 1.008 ; qtot -1.06
+ 198 opls_140 61 LYS HG2 63 0.06 1.008 ; qtot -1
+ 199 opls_136 61 LYS CD 64 -0.12 12.011 ; qtot -1.12
+ 200 opls_140 61 LYS HD1 64 0.06 1.008 ; qtot -1.06
+ 201 opls_140 61 LYS HD2 64 0.06 1.008 ; qtot -1
+ 202 opls_292 61 LYS CE 65 0.19 12.011 ; qtot -0.81
+ 203 opls_140 61 LYS HE1 65 0.06 1.008 ; qtot -0.75
+ 204 opls_140 61 LYS HE2 65 0.06 1.008 ; qtot -0.69
+ 205 opls_287 61 LYS NZ 66 -0.3 14.0067 ; qtot -0.99
+ 206 opls_290 61 LYS HZ1 66 0.33 1.008 ; qtot -0.66
+ 207 opls_290 61 LYS HZ2 66 0.33 1.008 ; qtot -0.33
+ 208 opls_290 61 LYS HZ3 66 0.33 1.008 ; qtot 1.443e-15
+ 209 opls_235 61 LYS C 67 0.5 12.011 ; qtot 0.5
+ 210 opls_236 61 LYS O 67 -0.5 15.9994 ; qtot 1.443e-15
+; residue 62 GLUrtp GLU q -1.0
+ 211 opls_238 62 GLU N 68 -0.5 14.0067 ; qtot -0.5
+ 212 opls_241 62 GLU H 68 0.3 1.008 ; qtot -0.2
+ 213 opls_224B 62 GLU CA 68 0.14 12.011 ; qtot -0.06
+ 214 opls_140 62 GLU HA 68 0.06 1.008 ; qtot 1.443e-15
+ 215 opls_136 62 GLU CB 69 -0.12 12.011 ; qtot -0.12
+ 216 opls_140 62 GLU HB1 69 0.06 1.008 ; qtot -0.06
+ 217 opls_140 62 GLU HB2 69 0.06 1.008 ; qtot 1.443e-15
+ 218 opls_274 62 GLU CG 70 -0.22 12.011 ; qtot -0.22
+ 219 opls_140 62 GLU HG1 70 0.06 1.008 ; qtot -0.16
+ 220 opls_140 62 GLU HG2 70 0.06 1.008 ; qtot -0.1
+ 221 opls_271 62 GLU CD 71 0.7 12.011 ; qtot 0.6
+ 222 opls_272 62 GLU OE1 71 -0.8 15.9994 ; qtot -0.2
+ 223 opls_272 62 GLU OE2 71 -0.8 15.9994 ; qtot -1
+ 224 opls_235 62 GLU C 72 0.5 12.011 ; qtot -0.5
+ 225 opls_236 62 GLU O 72 -0.5 15.9994 ; qtot -1
+; residue 63 LEUrtp LEU q 0.0
+ 226 opls_238 63 LEU N 73 -0.5 14.0067 ; qtot -1.5
+ 227 opls_241 63 LEU H 73 0.3 1.008 ; qtot -1.2
+ 228 opls_224B 63 LEU CA 73 0.14 12.011 ; qtot -1.06
+ 229 opls_140 63 LEU HA 73 0.06 1.008 ; qtot -1
+ 230 opls_136 63 LEU CB 74 -0.12 12.011 ; qtot -1.12
+ 231 opls_140 63 LEU HB1 74 0.06 1.008 ; qtot -1.06
+ 232 opls_140 63 LEU HB2 74 0.06 1.008 ; qtot -1
+ 233 opls_137 63 LEU CG 75 -0.06 12.011 ; qtot -1.06
+ 234 opls_140 63 LEU HG 75 0.06 1.008 ; qtot -1
+ 235 opls_135 63 LEU CD1 76 -0.18 12.011 ; qtot -1.18
+ 236 opls_140 63 LEU HD11 76 0.06 1.008 ; qtot -1.12
+ 237 opls_140 63 LEU HD12 76 0.06 1.008 ; qtot -1.06
+ 238 opls_140 63 LEU HD13 76 0.06 1.008 ; qtot -1
+ 239 opls_135 63 LEU CD2 77 -0.18 12.011 ; qtot -1.18
+ 240 opls_140 63 LEU HD21 77 0.06 1.008 ; qtot -1.12
+ 241 opls_140 63 LEU HD22 77 0.06 1.008 ; qtot -1.06
+ 242 opls_140 63 LEU HD23 77 0.06 1.008 ; qtot -1
+ 243 opls_235 63 LEU C 78 0.5 12.011 ; qtot -0.5
+ 244 opls_236 63 LEU O 78 -0.5 15.9994 ; qtot -1
+; residue 64 LYSrtp LYSH q +1.0
+ 245 opls_238 64 LYS N 79 -0.5 14.0067 ; qtot -1.5
+ 246 opls_241 64 LYS H 79 0.3 1.008 ; qtot -1.2
+ 247 opls_224B 64 LYS CA 79 0.14 12.011 ; qtot -1.06
+ 248 opls_140 64 LYS HA 79 0.06 1.008 ; qtot -1
+ 249 opls_136 64 LYS CB 80 -0.12 12.011 ; qtot -1.12
+ 250 opls_140 64 LYS HB1 80 0.06 1.008 ; qtot -1.06
+ 251 opls_140 64 LYS HB2 80 0.06 1.008 ; qtot -1
+ 252 opls_136 64 LYS CG 81 -0.12 12.011 ; qtot -1.12
+ 253 opls_140 64 LYS HG1 81 0.06 1.008 ; qtot -1.06
+ 254 opls_140 64 LYS HG2 81 0.06 1.008 ; qtot -1
+ 255 opls_136 64 LYS CD 82 -0.12 12.011 ; qtot -1.12
+ 256 opls_140 64 LYS HD1 82 0.06 1.008 ; qtot -1.06
+ 257 opls_140 64 LYS HD2 82 0.06 1.008 ; qtot -1
+ 258 opls_292 64 LYS CE 83 0.19 12.011 ; qtot -0.81
+ 259 opls_140 64 LYS HE1 83 0.06 1.008 ; qtot -0.75
+ 260 opls_140 64 LYS HE2 83 0.06 1.008 ; qtot -0.69
+ 261 opls_287 64 LYS NZ 84 -0.3 14.0067 ; qtot -0.99
+ 262 opls_290 64 LYS HZ1 84 0.33 1.008 ; qtot -0.66
+ 263 opls_290 64 LYS HZ2 84 0.33 1.008 ; qtot -0.33
+ 264 opls_290 64 LYS HZ3 84 0.33 1.008 ; qtot 1.887e-15
+ 265 opls_235 64 LYS C 85 0.5 12.011 ; qtot 0.5
+ 266 opls_236 64 LYS O 85 -0.5 15.9994 ; qtot 1.887e-15
+; residue 65 GLUrtp GLU q -1.0
+ 267 opls_238 65 GLU N 86 -0.5 14.0067 ; qtot -0.5
+ 268 opls_241 65 GLU H 86 0.3 1.008 ; qtot -0.2
+ 269 opls_224B 65 GLU CA 86 0.14 12.011 ; qtot -0.06
+ 270 opls_140 65 GLU HA 86 0.06 1.008 ; qtot 1.887e-15
+ 271 opls_136 65 GLU CB 87 -0.12 12.011 ; qtot -0.12
+ 272 opls_140 65 GLU HB1 87 0.06 1.008 ; qtot -0.06
+ 273 opls_140 65 GLU HB2 87 0.06 1.008 ; qtot 1.887e-15
+ 274 opls_274 65 GLU CG 88 -0.22 12.011 ; qtot -0.22
+ 275 opls_140 65 GLU HG1 88 0.06 1.008 ; qtot -0.16
+ 276 opls_140 65 GLU HG2 88 0.06 1.008 ; qtot -0.1
+ 277 opls_271 65 GLU CD 89 0.7 12.011 ; qtot 0.6
+ 278 opls_272 65 GLU OE1 89 -0.8 15.9994 ; qtot -0.2
+ 279 opls_272 65 GLU OE2 89 -0.8 15.9994 ; qtot -1
+ 280 opls_235 65 GLU C 90 0.5 12.011 ; qtot -0.5
+ 281 opls_236 65 GLU O 90 -0.5 15.9994 ; qtot -1
+; residue 66 LYSrtp LYSH q +1.0
+ 282 opls_238 66 LYS N 91 -0.5 14.0067 ; qtot -1.5
+ 283 opls_241 66 LYS H 91 0.3 1.008 ; qtot -1.2
+ 284 opls_224B 66 LYS CA 91 0.14 12.011 ; qtot -1.06
+ 285 opls_140 66 LYS HA 91 0.06 1.008 ; qtot -1
+ 286 opls_136 66 LYS CB 92 -0.12 12.011 ; qtot -1.12
+ 287 opls_140 66 LYS HB1 92 0.06 1.008 ; qtot -1.06
+ 288 opls_140 66 LYS HB2 92 0.06 1.008 ; qtot -1
+ 289 opls_136 66 LYS CG 93 -0.12 12.011 ; qtot -1.12
+ 290 opls_140 66 LYS HG1 93 0.06 1.008 ; qtot -1.06
+ 291 opls_140 66 LYS HG2 93 0.06 1.008 ; qtot -1
+ 292 opls_136 66 LYS CD 94 -0.12 12.011 ; qtot -1.12
+ 293 opls_140 66 LYS HD1 94 0.06 1.008 ; qtot -1.06
+ 294 opls_140 66 LYS HD2 94 0.06 1.008 ; qtot -1
+ 295 opls_292 66 LYS CE 95 0.19 12.011 ; qtot -0.81
+ 296 opls_140 66 LYS HE1 95 0.06 1.008 ; qtot -0.75
+ 297 opls_140 66 LYS HE2 95 0.06 1.008 ; qtot -0.69
+ 298 opls_287 66 LYS NZ 96 -0.3 14.0067 ; qtot -0.99
+ 299 opls_290 66 LYS HZ1 96 0.33 1.008 ; qtot -0.66
+ 300 opls_290 66 LYS HZ2 96 0.33 1.008 ; qtot -0.33
+ 301 opls_290 66 LYS HZ3 96 0.33 1.008 ; qtot 1.887e-15
+ 302 opls_235 66 LYS C 97 0.5 12.011 ; qtot 0.5
+ 303 opls_236 66 LYS O 97 -0.5 15.9994 ; qtot 1.887e-15
+; residue 67 ILErtp ILE q 0.0
+ 304 opls_238 67 ILE N 98 -0.5 14.0067 ; qtot -0.5
+ 305 opls_241 67 ILE H 98 0.3 1.008 ; qtot -0.2
+ 306 opls_224B 67 ILE CA 98 0.14 12.011 ; qtot -0.06
+ 307 opls_140 67 ILE HA 98 0.06 1.008 ; qtot 1.887e-15
+ 308 opls_137 67 ILE CB 99 -0.06 12.011 ; qtot -0.06
+ 309 opls_140 67 ILE HB 99 0.06 1.008 ; qtot 1.887e-15
+ 310 opls_136 67 ILE CG1 100 -0.12 12.011 ; qtot -0.12
+ 311 opls_140 67 ILE HG11 100 0.06 1.008 ; qtot -0.06
+ 312 opls_140 67 ILE HG12 100 0.06 1.008 ; qtot 1.887e-15
+ 313 opls_135 67 ILE CG2 101 -0.18 12.011 ; qtot -0.18
+ 314 opls_140 67 ILE HG21 101 0.06 1.008 ; qtot -0.12
+ 315 opls_140 67 ILE HG22 101 0.06 1.008 ; qtot -0.06
+ 316 opls_140 67 ILE HG23 101 0.06 1.008 ; qtot 1.887e-15
+ 317 opls_135 67 ILE CD 102 -0.18 12.011 ; qtot -0.18
+ 318 opls_140 67 ILE HD1 102 0.06 1.008 ; qtot -0.12
+ 319 opls_140 67 ILE HD2 102 0.06 1.008 ; qtot -0.06
+ 320 opls_140 67 ILE HD3 102 0.06 1.008 ; qtot 1.887e-15
+ 321 opls_235 67 ILE C 103 0.5 12.011 ; qtot 0.5
+ 322 opls_236 67 ILE O 103 -0.5 15.9994 ; qtot 1.887e-15
+; residue 68 GLUrtp GLU q -1.0
+ 323 opls_238 68 GLU N 104 -0.5 14.0067 ; qtot -0.5
+ 324 opls_241 68 GLU H 104 0.3 1.008 ; qtot -0.2
+ 325 opls_224B 68 GLU CA 104 0.14 12.011 ; qtot -0.06
+ 326 opls_140 68 GLU HA 104 0.06 1.008 ; qtot 1.887e-15
+ 327 opls_136 68 GLU CB 105 -0.12 12.011 ; qtot -0.12
+ 328 opls_140 68 GLU HB1 105 0.06 1.008 ; qtot -0.06
+ 329 opls_140 68 GLU HB2 105 0.06 1.008 ; qtot 1.887e-15
+ 330 opls_274 68 GLU CG 106 -0.22 12.011 ; qtot -0.22
+ 331 opls_140 68 GLU HG1 106 0.06 1.008 ; qtot -0.16
+ 332 opls_140 68 GLU HG2 106 0.06 1.008 ; qtot -0.1
+ 333 opls_271 68 GLU CD 107 0.7 12.011 ; qtot 0.6
+ 334 opls_272 68 GLU OE1 107 -0.8 15.9994 ; qtot -0.2
+ 335 opls_272 68 GLU OE2 107 -0.8 15.9994 ; qtot -1
+ 336 opls_235 68 GLU C 108 0.5 12.011 ; qtot -0.5
+ 337 opls_236 68 GLU O 108 -0.5 15.9994 ; qtot -1
+; residue 69 LYSrtp LYSH q +1.0
+ 338 opls_238 69 LYS N 109 -0.5 14.0067 ; qtot -1.5
+ 339 opls_241 69 LYS H 109 0.3 1.008 ; qtot -1.2
+ 340 opls_224B 69 LYS CA 109 0.14 12.011 ; qtot -1.06
+ 341 opls_140 69 LYS HA 109 0.06 1.008 ; qtot -1
+ 342 opls_136 69 LYS CB 110 -0.12 12.011 ; qtot -1.12
+ 343 opls_140 69 LYS HB1 110 0.06 1.008 ; qtot -1.06
+ 344 opls_140 69 LYS HB2 110 0.06 1.008 ; qtot -1
+ 345 opls_136 69 LYS CG 111 -0.12 12.011 ; qtot -1.12
+ 346 opls_140 69 LYS HG1 111 0.06 1.008 ; qtot -1.06
+ 347 opls_140 69 LYS HG2 111 0.06 1.008 ; qtot -1
+ 348 opls_136 69 LYS CD 112 -0.12 12.011 ; qtot -1.12
+ 349 opls_140 69 LYS HD1 112 0.06 1.008 ; qtot -1.06
+ 350 opls_140 69 LYS HD2 112 0.06 1.008 ; qtot -1
+ 351 opls_292 69 LYS CE 113 0.19 12.011 ; qtot -0.81
+ 352 opls_140 69 LYS HE1 113 0.06 1.008 ; qtot -0.75
+ 353 opls_140 69 LYS HE2 113 0.06 1.008 ; qtot -0.69
+ 354 opls_287 69 LYS NZ 114 -0.3 14.0067 ; qtot -0.99
+ 355 opls_290 69 LYS HZ1 114 0.33 1.008 ; qtot -0.66
+ 356 opls_290 69 LYS HZ2 114 0.33 1.008 ; qtot -0.33
+ 357 opls_290 69 LYS HZ3 114 0.33 1.008 ; qtot 1.887e-15
+ 358 opls_235 69 LYS C 115 0.5 12.011 ; qtot 0.5
+ 359 opls_236 69 LYS O 115 -0.5 15.9994 ; qtot 1.887e-15
+; residue 70 GLYrtp GLY q 0.0
+ 360 opls_238 70 GLY N 116 -0.5 14.0067 ; qtot -0.5
+ 361 opls_241 70 GLY H 116 0.3 1.008 ; qtot -0.2
+ 362 opls_223B 70 GLY CA 116 0.08 12.011 ; qtot -0.12
+ 363 opls_140 70 GLY HA1 116 0.06 1.008 ; qtot -0.06
+ 364 opls_140 70 GLY HA2 116 0.06 1.008 ; qtot 1.874e-15
+ 365 opls_235 70 GLY C 117 0.5 12.011 ; qtot 0.5
+ 366 opls_236 70 GLY O 117 -0.5 15.9994 ; qtot 1.887e-15
+; residue 71 GLUrtp GLU q -1.0
+ 367 opls_238 71 GLU N 118 -0.5 14.0067 ; qtot -0.5
+ 368 opls_241 71 GLU H 118 0.3 1.008 ; qtot -0.2
+ 369 opls_224B 71 GLU CA 118 0.14 12.011 ; qtot -0.06
+ 370 opls_140 71 GLU HA 118 0.06 1.008 ; qtot 1.887e-15
+ 371 opls_136 71 GLU CB 119 -0.12 12.011 ; qtot -0.12
+ 372 opls_140 71 GLU HB1 119 0.06 1.008 ; qtot -0.06
+ 373 opls_140 71 GLU HB2 119 0.06 1.008 ; qtot 1.887e-15
+ 374 opls_274 71 GLU CG 120 -0.22 12.011 ; qtot -0.22
+ 375 opls_140 71 GLU HG1 120 0.06 1.008 ; qtot -0.16
+ 376 opls_140 71 GLU HG2 120 0.06 1.008 ; qtot -0.1
+ 377 opls_271 71 GLU CD 121 0.7 12.011 ; qtot 0.6
+ 378 opls_272 71 GLU OE1 121 -0.8 15.9994 ; qtot -0.2
+ 379 opls_272 71 GLU OE2 121 -0.8 15.9994 ; qtot -1
+ 380 opls_235 71 GLU C 122 0.5 12.011 ; qtot -0.5
+ 381 opls_236 71 GLU O 122 -0.5 15.9994 ; qtot -1
+; residue 72 TYRrtp TYR q 0.0
+ 382 opls_238 72 TYR N 123 -0.5 14.0067 ; qtot -1.5
+ 383 opls_241 72 TYR H 123 0.3 1.008 ; qtot -1.2
+ 384 opls_224B 72 TYR CA 123 0.14 12.011 ; qtot -1.06
+ 385 opls_140 72 TYR HA 123 0.06 1.008 ; qtot -1
+ 386 opls_149 72 TYR CB 124 -0.005 12.011 ; qtot -1.005
+ 387 opls_140 72 TYR HB1 124 0.06 1.008 ; qtot -0.945
+ 388 opls_140 72 TYR HB2 124 0.06 1.008 ; qtot -0.885
+ 389 opls_145 72 TYR CG 124 -0.115 12.011 ; qtot -1
+ 390 opls_145 72 TYR CD1 125 -0.115 12.011 ; qtot -1.115
+ 391 opls_146 72 TYR HD1 125 0.115 1.008 ; qtot -1
+ 392 opls_145 72 TYR CD2 126 -0.115 12.011 ; qtot -1.115
+ 393 opls_146 72 TYR HD2 126 0.115 1.008 ; qtot -1
+ 394 opls_145 72 TYR CE1 127 -0.115 12.011 ; qtot -1.115
+ 395 opls_146 72 TYR HE1 127 0.115 1.008 ; qtot -1
+ 396 opls_145 72 TYR CE2 128 -0.115 12.011 ; qtot -1.115
+ 397 opls_146 72 TYR HE2 128 0.115 1.008 ; qtot -1
+ 398 opls_166 72 TYR CZ 129 0.15 12.011 ; qtot -0.85
+ 399 opls_167 72 TYR OH 129 -0.585 15.9994 ; qtot -1.435
+ 400 opls_168 72 TYR HH 129 0.435 1.008 ; qtot -1
+ 401 opls_235 72 TYR C 130 0.5 12.011 ; qtot -0.5
+ 402 opls_236 72 TYR O 130 -0.5 15.9994 ; qtot -1
+; residue 73 GLUrtp GLU q -1.0
+ 403 opls_238 73 GLU N 131 -0.5 14.0067 ; qtot -1.5
+ 404 opls_241 73 GLU H 131 0.3 1.008 ; qtot -1.2
+ 405 opls_224B 73 GLU CA 131 0.14 12.011 ; qtot -1.06
+ 406 opls_140 73 GLU HA 131 0.06 1.008 ; qtot -1
+ 407 opls_136 73 GLU CB 132 -0.12 12.011 ; qtot -1.12
+ 408 opls_140 73 GLU HB1 132 0.06 1.008 ; qtot -1.06
+ 409 opls_140 73 GLU HB2 132 0.06 1.008 ; qtot -1
+ 410 opls_274 73 GLU CG 133 -0.22 12.011 ; qtot -1.22
+ 411 opls_140 73 GLU HG1 133 0.06 1.008 ; qtot -1.16
+ 412 opls_140 73 GLU HG2 133 0.06 1.008 ; qtot -1.1
+ 413 opls_271 73 GLU CD 134 0.7 12.011 ; qtot -0.4
+ 414 opls_272 73 GLU OE1 134 -0.8 15.9994 ; qtot -1.2
+ 415 opls_272 73 GLU OE2 134 -0.8 15.9994 ; qtot -2
+ 416 opls_235 73 GLU C 135 0.5 12.011 ; qtot -1.5
+ 417 opls_236 73 GLU O 135 -0.5 15.9994 ; qtot -2
+; residue 74 VALrtp VAL q 0.0
+ 418 opls_238 74 VAL N 136 -0.5 14.0067 ; qtot -2.5
+ 419 opls_241 74 VAL H 136 0.3 1.008 ; qtot -2.2
+ 420 opls_224B 74 VAL CA 136 0.14 12.011 ; qtot -2.06
+ 421 opls_140 74 VAL HA 136 0.06 1.008 ; qtot -2
+ 422 opls_137 74 VAL CB 137 -0.06 12.011 ; qtot -2.06
+ 423 opls_140 74 VAL HB 137 0.06 1.008 ; qtot -2
+ 424 opls_135 74 VAL CG1 138 -0.18 12.011 ; qtot -2.18
+ 425 opls_140 74 VAL HG11 138 0.06 1.008 ; qtot -2.12
+ 426 opls_140 74 VAL HG12 138 0.06 1.008 ; qtot -2.06
+ 427 opls_140 74 VAL HG13 138 0.06 1.008 ; qtot -2
+ 428 opls_135 74 VAL CG2 139 -0.18 12.011 ; qtot -2.18
+ 429 opls_140 74 VAL HG21 139 0.06 1.008 ; qtot -2.12
+ 430 opls_140 74 VAL HG22 139 0.06 1.008 ; qtot -2.06
+ 431 opls_140 74 VAL HG23 139 0.06 1.008 ; qtot -2
+ 432 opls_235 74 VAL C 140 0.5 12.011 ; qtot -1.5
+ 433 opls_236 74 VAL O 140 -0.5 15.9994 ; qtot -2
+; residue 75 SERrtp SER q 0.0
+ 434 opls_238 75 SER N 141 -0.5 14.0067 ; qtot -2.5
+ 435 opls_241 75 SER H 141 0.3 1.008 ; qtot -2.2
+ 436 opls_224B 75 SER CA 141 0.14 12.011 ; qtot -2.06
+ 437 opls_140 75 SER HA 141 0.06 1.008 ; qtot -2
+ 438 opls_157 75 SER CB 142 0.145 12.011 ; qtot -1.855
+ 439 opls_140 75 SER HB1 142 0.06 1.008 ; qtot -1.795
+ 440 opls_140 75 SER HB2 142 0.06 1.008 ; qtot -1.735
+ 441 opls_154 75 SER OG 143 -0.683 15.9994 ; qtot -2.418
+ 442 opls_155 75 SER HG 143 0.418 1.008 ; qtot -2
+ 443 opls_235 75 SER C 144 0.5 12.011 ; qtot -1.5
+ 444 opls_236 75 SER O 144 -0.5 15.9994 ; qtot -2
+; residue 76 ASPrtp ASP q -1.0
+ 445 opls_238 76 ASP N 145 -0.5 14.0067 ; qtot -2.5
+ 446 opls_241 76 ASP H 145 0.3 1.008 ; qtot -2.2
+ 447 opls_224B 76 ASP CA 145 0.14 12.011 ; qtot -2.06
+ 448 opls_140 76 ASP HA 145 0.06 1.008 ; qtot -2
+ 449 opls_274 76 ASP CB 146 -0.22 12.011 ; qtot -2.22
+ 450 opls_140 76 ASP HB1 146 0.06 1.008 ; qtot -2.16
+ 451 opls_140 76 ASP HB2 146 0.06 1.008 ; qtot -2.1
+ 452 opls_271 76 ASP CG 147 0.7 12.011 ; qtot -1.4
+ 453 opls_272 76 ASP OD1 147 -0.8 15.9994 ; qtot -2.2
+ 454 opls_272 76 ASP OD2 147 -0.8 15.9994 ; qtot -3
+ 455 opls_235 76 ASP C 148 0.5 12.011 ; qtot -2.5
+ 456 opls_236 76 ASP O 148 -0.5 15.9994 ; qtot -3
+; residue 77 GLUrtp GLU q -1.0
+ 457 opls_238 77 GLU N 149 -0.5 14.0067 ; qtot -3.5
+ 458 opls_241 77 GLU H 149 0.3 1.008 ; qtot -3.2
+ 459 opls_224B 77 GLU CA 149 0.14 12.011 ; qtot -3.06
+ 460 opls_140 77 GLU HA 149 0.06 1.008 ; qtot -3
+ 461 opls_136 77 GLU CB 150 -0.12 12.011 ; qtot -3.12
+ 462 opls_140 77 GLU HB1 150 0.06 1.008 ; qtot -3.06
+ 463 opls_140 77 GLU HB2 150 0.06 1.008 ; qtot -3
+ 464 opls_274 77 GLU CG 151 -0.22 12.011 ; qtot -3.22
+ 465 opls_140 77 GLU HG1 151 0.06 1.008 ; qtot -3.16
+ 466 opls_140 77 GLU HG2 151 0.06 1.008 ; qtot -3.1
+ 467 opls_271 77 GLU CD 152 0.7 12.011 ; qtot -2.4
+ 468 opls_272 77 GLU OE1 152 -0.8 15.9994 ; qtot -3.2
+ 469 opls_272 77 GLU OE2 152 -0.8 15.9994 ; qtot -4
+ 470 opls_235 77 GLU C 153 0.5 12.011 ; qtot -3.5
+ 471 opls_236 77 GLU O 153 -0.5 15.9994 ; qtot -4
+; residue 78 LYSrtp LYSH q +1.0
+ 472 opls_238 78 LYS N 154 -0.5 14.0067 ; qtot -4.5
+ 473 opls_241 78 LYS H 154 0.3 1.008 ; qtot -4.2
+ 474 opls_224B 78 LYS CA 154 0.14 12.011 ; qtot -4.06
+ 475 opls_140 78 LYS HA 154 0.06 1.008 ; qtot -4
+ 476 opls_136 78 LYS CB 155 -0.12 12.011 ; qtot -4.12
+ 477 opls_140 78 LYS HB1 155 0.06 1.008 ; qtot -4.06
+ 478 opls_140 78 LYS HB2 155 0.06 1.008 ; qtot -4
+ 479 opls_136 78 LYS CG 156 -0.12 12.011 ; qtot -4.12
+ 480 opls_140 78 LYS HG1 156 0.06 1.008 ; qtot -4.06
+ 481 opls_140 78 LYS HG2 156 0.06 1.008 ; qtot -4
+ 482 opls_136 78 LYS CD 157 -0.12 12.011 ; qtot -4.12
+ 483 opls_140 78 LYS HD1 157 0.06 1.008 ; qtot -4.06
+ 484 opls_140 78 LYS HD2 157 0.06 1.008 ; qtot -4
+ 485 opls_292 78 LYS CE 158 0.19 12.011 ; qtot -3.81
+ 486 opls_140 78 LYS HE1 158 0.06 1.008 ; qtot -3.75
+ 487 opls_140 78 LYS HE2 158 0.06 1.008 ; qtot -3.69
+ 488 opls_287 78 LYS NZ 159 -0.3 14.0067 ; qtot -3.99
+ 489 opls_290 78 LYS HZ1 159 0.33 1.008 ; qtot -3.66
+ 490 opls_290 78 LYS HZ2 159 0.33 1.008 ; qtot -3.33
+ 491 opls_290 78 LYS HZ3 159 0.33 1.008 ; qtot -3
+ 492 opls_235 78 LYS C 160 0.5 12.011 ; qtot -2.5
+ 493 opls_236 78 LYS O 160 -0.5 15.9994 ; qtot -3
+; residue 79 VALrtp VAL q 0.0
+ 494 opls_238 79 VAL N 161 -0.5 14.0067 ; qtot -3.5
+ 495 opls_241 79 VAL H 161 0.3 1.008 ; qtot -3.2
+ 496 opls_224B 79 VAL CA 161 0.14 12.011 ; qtot -3.06
+ 497 opls_140 79 VAL HA 161 0.06 1.008 ; qtot -3
+ 498 opls_137 79 VAL CB 162 -0.06 12.011 ; qtot -3.06
+ 499 opls_140 79 VAL HB 162 0.06 1.008 ; qtot -3
+ 500 opls_135 79 VAL CG1 163 -0.18 12.011 ; qtot -3.18
+ 501 opls_140 79 VAL HG11 163 0.06 1.008 ; qtot -3.12
+ 502 opls_140 79 VAL HG12 163 0.06 1.008 ; qtot -3.06
+ 503 opls_140 79 VAL HG13 163 0.06 1.008 ; qtot -3
+ 504 opls_135 79 VAL CG2 164 -0.18 12.011 ; qtot -3.18
+ 505 opls_140 79 VAL HG21 164 0.06 1.008 ; qtot -3.12
+ 506 opls_140 79 VAL HG22 164 0.06 1.008 ; qtot -3.06
+ 507 opls_140 79 VAL HG23 164 0.06 1.008 ; qtot -3
+ 508 opls_235 79 VAL C 165 0.5 12.011 ; qtot -2.5
+ 509 opls_236 79 VAL O 165 -0.5 15.9994 ; qtot -3
+; residue 80 VALrtp VAL q 0.0
+ 510 opls_238 80 VAL N 166 -0.5 14.0067 ; qtot -3.5
+ 511 opls_241 80 VAL H 166 0.3 1.008 ; qtot -3.2
+ 512 opls_224B 80 VAL CA 166 0.14 12.011 ; qtot -3.06
+ 513 opls_140 80 VAL HA 166 0.06 1.008 ; qtot -3
+ 514 opls_137 80 VAL CB 167 -0.06 12.011 ; qtot -3.06
+ 515 opls_140 80 VAL HB 167 0.06 1.008 ; qtot -3
+ 516 opls_135 80 VAL CG1 168 -0.18 12.011 ; qtot -3.18
+ 517 opls_140 80 VAL HG11 168 0.06 1.008 ; qtot -3.12
+ 518 opls_140 80 VAL HG12 168 0.06 1.008 ; qtot -3.06
+ 519 opls_140 80 VAL HG13 168 0.06 1.008 ; qtot -3
+ 520 opls_135 80 VAL CG2 169 -0.18 12.011 ; qtot -3.18
+ 521 opls_140 80 VAL HG21 169 0.06 1.008 ; qtot -3.12
+ 522 opls_140 80 VAL HG22 169 0.06 1.008 ; qtot -3.06
+ 523 opls_140 80 VAL HG23 169 0.06 1.008 ; qtot -3
+ 524 opls_235 80 VAL C 170 0.5 12.011 ; qtot -2.5
+ 525 opls_236 80 VAL O 170 -0.5 15.9994 ; qtot -3
+; residue 81 LYSrtp LYSH q +1.0
+ 526 opls_238 81 LYS N 171 -0.5 14.0067 ; qtot -3.5
+ 527 opls_241 81 LYS H 171 0.3 1.008 ; qtot -3.2
+ 528 opls_224B 81 LYS CA 171 0.14 12.011 ; qtot -3.06
+ 529 opls_140 81 LYS HA 171 0.06 1.008 ; qtot -3
+ 530 opls_136 81 LYS CB 172 -0.12 12.011 ; qtot -3.12
+ 531 opls_140 81 LYS HB1 172 0.06 1.008 ; qtot -3.06
+ 532 opls_140 81 LYS HB2 172 0.06 1.008 ; qtot -3
+ 533 opls_136 81 LYS CG 173 -0.12 12.011 ; qtot -3.12
+ 534 opls_140 81 LYS HG1 173 0.06 1.008 ; qtot -3.06
+ 535 opls_140 81 LYS HG2 173 0.06 1.008 ; qtot -3
+ 536 opls_136 81 LYS CD 174 -0.12 12.011 ; qtot -3.12
+ 537 opls_140 81 LYS HD1 174 0.06 1.008 ; qtot -3.06
+ 538 opls_140 81 LYS HD2 174 0.06 1.008 ; qtot -3
+ 539 opls_292 81 LYS CE 175 0.19 12.011 ; qtot -2.81
+ 540 opls_140 81 LYS HE1 175 0.06 1.008 ; qtot -2.75
+ 541 opls_140 81 LYS HE2 175 0.06 1.008 ; qtot -2.69
+ 542 opls_287 81 LYS NZ 176 -0.3 14.0067 ; qtot -2.99
+ 543 opls_290 81 LYS HZ1 176 0.33 1.008 ; qtot -2.66
+ 544 opls_290 81 LYS HZ2 176 0.33 1.008 ; qtot -2.33
+ 545 opls_290 81 LYS HZ3 176 0.33 1.008 ; qtot -2
+ 546 opls_235 81 LYS C 177 0.5 12.011 ; qtot -1.5
+ 547 opls_236 81 LYS O 177 -0.5 15.9994 ; qtot -2
+; residue 82 GLYrtp GLY q 0.0
+ 548 opls_238 82 GLY N 178 -0.5 14.0067 ; qtot -2.5
+ 549 opls_241 82 GLY H 178 0.3 1.008 ; qtot -2.2
+ 550 opls_223B 82 GLY CA 178 0.08 12.011 ; qtot -2.12
+ 551 opls_140 82 GLY HA1 178 0.06 1.008 ; qtot -2.06
+ 552 opls_140 82 GLY HA2 178 0.06 1.008 ; qtot -2
+ 553 opls_235 82 GLY C 179 0.5 12.011 ; qtot -1.5
+ 554 opls_236 82 GLY O 179 -0.5 15.9994 ; qtot -2
+; residue 83 LEUrtp LEU q 0.0
+ 555 opls_238 83 LEU N 180 -0.5 14.0067 ; qtot -2.5
+ 556 opls_241 83 LEU H 180 0.3 1.008 ; qtot -2.2
+ 557 opls_224B 83 LEU CA 180 0.14 12.011 ; qtot -2.06
+ 558 opls_140 83 LEU HA 180 0.06 1.008 ; qtot -2
+ 559 opls_136 83 LEU CB 181 -0.12 12.011 ; qtot -2.12
+ 560 opls_140 83 LEU HB1 181 0.06 1.008 ; qtot -2.06
+ 561 opls_140 83 LEU HB2 181 0.06 1.008 ; qtot -2
+ 562 opls_137 83 LEU CG 182 -0.06 12.011 ; qtot -2.06
+ 563 opls_140 83 LEU HG 182 0.06 1.008 ; qtot -2
+ 564 opls_135 83 LEU CD1 183 -0.18 12.011 ; qtot -2.18
+ 565 opls_140 83 LEU HD11 183 0.06 1.008 ; qtot -2.12
+ 566 opls_140 83 LEU HD12 183 0.06 1.008 ; qtot -2.06
+ 567 opls_140 83 LEU HD13 183 0.06 1.008 ; qtot -2
+ 568 opls_135 83 LEU CD2 184 -0.18 12.011 ; qtot -2.18
+ 569 opls_140 83 LEU HD21 184 0.06 1.008 ; qtot -2.12
+ 570 opls_140 83 LEU HD22 184 0.06 1.008 ; qtot -2.06
+ 571 opls_140 83 LEU HD23 184 0.06 1.008 ; qtot -2
+ 572 opls_235 83 LEU C 185 0.5 12.011 ; qtot -1.5
+ 573 opls_236 83 LEU O 185 -0.5 15.9994 ; qtot -2
+; residue 84 ILErtp ILE q 0.0
+ 574 opls_238 84 ILE N 186 -0.5 14.0067 ; qtot -2.5
+ 575 opls_241 84 ILE H 186 0.3 1.008 ; qtot -2.2
+ 576 opls_224B 84 ILE CA 186 0.14 12.011 ; qtot -2.06
+ 577 opls_140 84 ILE HA 186 0.06 1.008 ; qtot -2
+ 578 opls_137 84 ILE CB 187 -0.06 12.011 ; qtot -2.06
+ 579 opls_140 84 ILE HB 187 0.06 1.008 ; qtot -2
+ 580 opls_136 84 ILE CG1 188 -0.12 12.011 ; qtot -2.12
+ 581 opls_140 84 ILE HG11 188 0.06 1.008 ; qtot -2.06
+ 582 opls_140 84 ILE HG12 188 0.06 1.008 ; qtot -2
+ 583 opls_135 84 ILE CG2 189 -0.18 12.011 ; qtot -2.18
+ 584 opls_140 84 ILE HG21 189 0.06 1.008 ; qtot -2.12
+ 585 opls_140 84 ILE HG22 189 0.06 1.008 ; qtot -2.06
+ 586 opls_140 84 ILE HG23 189 0.06 1.008 ; qtot -2
+ 587 opls_135 84 ILE CD 190 -0.18 12.011 ; qtot -2.18
+ 588 opls_140 84 ILE HD1 190 0.06 1.008 ; qtot -2.12
+ 589 opls_140 84 ILE HD2 190 0.06 1.008 ; qtot -2.06
+ 590 opls_140 84 ILE HD3 190 0.06 1.008 ; qtot -2
+ 591 opls_235 84 ILE C 191 0.5 12.011 ; qtot -1.5
+ 592 opls_236 84 ILE O 191 -0.5 15.9994 ; qtot -2
+; residue 85 GLUrtp GLU q -1.0
+ 593 opls_238 85 GLU N 192 -0.5 14.0067 ; qtot -2.5
+ 594 opls_241 85 GLU H 192 0.3 1.008 ; qtot -2.2
+ 595 opls_224B 85 GLU CA 192 0.14 12.011 ; qtot -2.06
+ 596 opls_140 85 GLU HA 192 0.06 1.008 ; qtot -2
+ 597 opls_136 85 GLU CB 193 -0.12 12.011 ; qtot -2.12
+ 598 opls_140 85 GLU HB1 193 0.06 1.008 ; qtot -2.06
+ 599 opls_140 85 GLU HB2 193 0.06 1.008 ; qtot -2
+ 600 opls_274 85 GLU CG 194 -0.22 12.011 ; qtot -2.22
+ 601 opls_140 85 GLU HG1 194 0.06 1.008 ; qtot -2.16
+ 602 opls_140 85 GLU HG2 194 0.06 1.008 ; qtot -2.1
+ 603 opls_271 85 GLU CD 195 0.7 12.011 ; qtot -1.4
+ 604 opls_272 85 GLU OE1 195 -0.8 15.9994 ; qtot -2.2
+ 605 opls_272 85 GLU OE2 195 -0.8 15.9994 ; qtot -3
+ 606 opls_235 85 GLU C 196 0.5 12.011 ; qtot -2.5
+ 607 opls_236 85 GLU O 196 -0.5 15.9994 ; qtot -3
+; residue 86 PHErtp PHE q 0.0
+ 608 opls_238 86 PHE N 197 -0.5 14.0067 ; qtot -3.5
+ 609 opls_241 86 PHE H 197 0.3 1.008 ; qtot -3.2
+ 610 opls_224B 86 PHE CA 197 0.14 12.011 ; qtot -3.06
+ 611 opls_140 86 PHE HA 197 0.06 1.008 ; qtot -3
+ 612 opls_149 86 PHE CB 198 -0.005 12.011 ; qtot -3.005
+ 613 opls_140 86 PHE HB1 198 0.06 1.008 ; qtot -2.945
+ 614 opls_140 86 PHE HB2 198 0.06 1.008 ; qtot -2.885
+ 615 opls_145 86 PHE CG 198 -0.115 12.011 ; qtot -3
+ 616 opls_145 86 PHE CD1 199 -0.115 12.011 ; qtot -3.115
+ 617 opls_146 86 PHE HD1 199 0.115 1.008 ; qtot -3
+ 618 opls_145 86 PHE CD2 200 -0.115 12.011 ; qtot -3.115
+ 619 opls_146 86 PHE HD2 200 0.115 1.008 ; qtot -3
+ 620 opls_145 86 PHE CE1 201 -0.115 12.011 ; qtot -3.115
+ 621 opls_146 86 PHE HE1 201 0.115 1.008 ; qtot -3
+ 622 opls_145 86 PHE CE2 202 -0.115 12.011 ; qtot -3.115
+ 623 opls_146 86 PHE HE2 202 0.115 1.008 ; qtot -3
+ 624 opls_145 86 PHE CZ 203 -0.115 12.011 ; qtot -3.115
+ 625 opls_146 86 PHE HZ 203 0.115 1.008 ; qtot -3
+ 626 opls_235 86 PHE C 204 0.5 12.011 ; qtot -2.5
+ 627 opls_236 86 PHE O 204 -0.5 15.9994 ; qtot -3
+; residue 87 PHErtp PHE q -1.0
+ 628 opls_238 87 PHE N 205 -0.5 14.0067 ; qtot -3.5
+ 629 opls_241 87 PHE H 205 0.3 1.008 ; qtot -3.2
+ 630 opls_283 87 PHE CA 205 0.04 12.011 ; qtot -3.16
+ 631 opls_140 87 PHE HA 205 0.06 1.008 ; qtot -3.1
+ 632 opls_149 87 PHE CB 206 -0.005 12.011 ; qtot -3.105
+ 633 opls_140 87 PHE HB1 206 0.06 1.008 ; qtot -3.045
+ 634 opls_140 87 PHE HB2 206 0.06 1.008 ; qtot -2.985
+ 635 opls_145 87 PHE CG 206 -0.115 12.011 ; qtot -3.1
+ 636 opls_145 87 PHE CD1 207 -0.115 12.011 ; qtot -3.215
+ 637 opls_146 87 PHE HD1 207 0.115 1.008 ; qtot -3.1
+ 638 opls_145 87 PHE CD2 208 -0.115 12.011 ; qtot -3.215
+ 639 opls_146 87 PHE HD2 208 0.115 1.008 ; qtot -3.1
+ 640 opls_145 87 PHE CE1 209 -0.115 12.011 ; qtot -3.215
+ 641 opls_146 87 PHE HE1 209 0.115 1.008 ; qtot -3.1
+ 642 opls_145 87 PHE CE2 210 -0.115 12.011 ; qtot -3.215
+ 643 opls_146 87 PHE HE2 210 0.115 1.008 ; qtot -3.1
+ 644 opls_145 87 PHE CZ 211 -0.115 12.011 ; qtot -3.215
+ 645 opls_146 87 PHE HZ 211 0.115 1.008 ; qtot -3.1
+ 646 opls_271 87 PHE C 212 0.7 12.011 ; qtot -2.4
+ 647 opls_272 87 PHE O1 212 -0.8 15.9994 ; qtot -3.2
+ 648 opls_272 87 PHE O2 212 -0.8 15.9994 ; qtot -4
+
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+
+[ pairs ]
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+ 638 642 644 640 3
+ 638 642 644 645 3
+ 643 642 644 640 3
+ 643 642 644 645 3
+
+[ dihedrals ]
+; ai aj ak al funct c0 c1 c2 c3
+ 5 15 13 14 1 180.0 43.93200 2
+ 7 11 10 12 1 180.0 43.93200 2
+ 13 17 15 16 1 180.0 4.18400 2
+ 17 31 29 30 1 180.0 43.93200 2
+ 29 33 31 32 1 180.0 4.18400 2
+ 33 46 44 45 1 180.0 43.93200 2
+ 38 42 41 43 1 180.0 43.93200 2
+ 44 48 46 47 1 180.0 4.18400 2
+ 48 61 59 60 1 180.0 43.93200 2
+ 53 57 56 58 1 180.0 43.93200 2
+ 59 63 61 62 1 180.0 4.18400 2
+ 63 83 81 82 1 180.0 43.93200 2
+ 81 85 83 84 1 180.0 4.18400 2
+ 85 95 93 94 1 180.0 43.93200 2
+ 87 91 90 92 1 180.0 43.93200 2
+ 93 97 95 96 1 180.0 4.18400 2
+ 97 114 112 113 1 180.0 43.93200 2
+ 112 116 114 115 1 180.0 4.18400 2
+ 116 129 127 128 1 180.0 43.93200 2
+ 121 125 124 126 1 180.0 43.93200 2
+ 127 131 129 130 1 180.0 4.18400 2
+ 131 151 149 150 1 180.0 43.93200 2
+ 149 153 151 152 1 180.0 4.18400 2
+ 153 173 171 172 1 180.0 43.93200 2
+ 171 175 173 174 1 180.0 4.18400 2
+ 175 189 187 188 1 180.0 43.93200 2
+ 187 191 189 190 1 180.0 4.18400 2
+ 191 211 209 210 1 180.0 43.93200 2
+ 209 213 211 212 1 180.0 4.18400 2
+ 213 226 224 225 1 180.0 43.93200 2
+ 218 222 221 223 1 180.0 43.93200 2
+ 224 228 226 227 1 180.0 4.18400 2
+ 228 245 243 244 1 180.0 43.93200 2
+ 243 247 245 246 1 180.0 4.18400 2
+ 247 267 265 266 1 180.0 43.93200 2
+ 265 269 267 268 1 180.0 4.18400 2
+ 269 282 280 281 1 180.0 43.93200 2
+ 274 278 277 279 1 180.0 43.93200 2
+ 280 284 282 283 1 180.0 4.18400 2
+ 284 304 302 303 1 180.0 43.93200 2
+ 302 306 304 305 1 180.0 4.18400 2
+ 306 323 321 322 1 180.0 43.93200 2
+ 321 325 323 324 1 180.0 4.18400 2
+ 325 338 336 337 1 180.0 43.93200 2
+ 330 334 333 335 1 180.0 43.93200 2
+ 336 340 338 339 1 180.0 4.18400 2
+ 340 360 358 359 1 180.0 43.93200 2
+ 358 362 360 361 1 180.0 4.18400 2
+ 362 367 365 366 1 180.0 43.93200 2
+ 365 369 367 368 1 180.0 4.18400 2
+ 369 382 380 381 1 180.0 43.93200 2
+ 374 378 377 379 1 180.0 43.93200 2
+ 380 384 382 383 1 180.0 4.18400 2
+ 384 403 401 402 1 180.0 43.93200 2
+ 386 389 392 390 1 180.0 4.60240 2
+ 389 394 390 391 1 180.0 4.60240 2
+ 389 396 392 393 1 180.0 4.60240 2
+ 390 398 394 395 1 180.0 4.60240 2
+ 392 398 396 397 1 180.0 4.60240 2
+ 394 396 398 399 1 180.0 4.60240 2
+ 401 405 403 404 1 180.0 4.18400 2
+ 405 418 416 417 1 180.0 43.93200 2
+ 410 414 413 415 1 180.0 43.93200 2
+ 416 420 418 419 1 180.0 4.18400 2
+ 420 434 432 433 1 180.0 43.93200 2
+ 432 436 434 435 1 180.0 4.18400 2
+ 436 445 443 444 1 180.0 43.93200 2
+ 443 447 445 446 1 180.0 4.18400 2
+ 447 457 455 456 1 180.0 43.93200 2
+ 449 453 452 454 1 180.0 43.93200 2
+ 455 459 457 458 1 180.0 4.18400 2
+ 459 472 470 471 1 180.0 43.93200 2
+ 464 468 467 469 1 180.0 43.93200 2
+ 470 474 472 473 1 180.0 4.18400 2
+ 474 494 492 493 1 180.0 43.93200 2
+ 492 496 494 495 1 180.0 4.18400 2
+ 496 510 508 509 1 180.0 43.93200 2
+ 508 512 510 511 1 180.0 4.18400 2
+ 512 526 524 525 1 180.0 43.93200 2
+ 524 528 526 527 1 180.0 4.18400 2
+ 528 548 546 547 1 180.0 43.93200 2
+ 546 550 548 549 1 180.0 4.18400 2
+ 550 555 553 554 1 180.0 43.93200 2
+ 553 557 555 556 1 180.0 4.18400 2
+ 557 574 572 573 1 180.0 43.93200 2
+ 572 576 574 575 1 180.0 4.18400 2
+ 576 593 591 592 1 180.0 43.93200 2
+ 591 595 593 594 1 180.0 4.18400 2
+ 595 608 606 607 1 180.0 43.93200 2
+ 600 604 603 605 1 180.0 43.93200 2
+ 606 610 608 609 1 180.0 4.18400 2
+ 610 628 626 627 1 180.0 43.93200 2
+ 612 615 618 616 1 180.0 4.60240 2
+ 615 620 616 617 1 180.0 4.60240 2
+ 615 622 618 619 1 180.0 4.60240 2
+ 616 624 620 621 1 180.0 4.60240 2
+ 618 624 622 623 1 180.0 4.60240 2
+ 620 622 624 625 1 180.0 4.60240 2
+ 626 630 628 629 1 180.0 4.18400 2
+ 630 647 646 648 1 180.0 43.93200 2
+ 632 635 638 636 1 180.0 4.60240 2
+ 635 640 636 637 1 180.0 4.60240 2
+ 635 642 638 639 1 180.0 4.60240 2
+ 636 644 640 641 1 180.0 4.60240 2
+ 638 644 642 643 1 180.0 4.60240 2
+ 640 642 644 645 1 180.0 4.60240 2
+
+; Include Position restraint file
+
+; Include water topology
+[ moleculetype ]
+; molname nrexcl
+SOL 2
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge
+1 opls_111 1 SOL OW 1 -0.834
+2 opls_112 1 SOL HW1 1 0.417
+3 opls_112 1 SOL HW2 1 0.417
+
+[ settles ]
+; i j funct length
+1 1 0.09572 0.15139
+
+[ exclusions ]
+1 2 3
+2 1 3
+3 1 2
+
+
+; Include topology for ions
+;
+; See literature references in forcefield.itp and atomtypes.atp
+;
+
+[ moleculetype ]
+; molname nrexcl
+CU 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 Cu2+ 1 CU CU 1 2 63.54600
+
+[ moleculetype ]
+; molname nrexcl
+MG 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_411 1 MG MG 1 2 24.30500
+
+[ moleculetype ]
+; molname nrexcl
+CA 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_412 1 CA CA 1 2 40.08000
+
+[ moleculetype ]
+; molname nrexcl
+LI 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_406 1 LI LI 1 1 6.941
+
+[ moleculetype ]
+; molname nrexcl
+NA 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_407 1 NA NA 1 1 22.98977
+
+[ moleculetype ]
+; molname nrexcl
+K 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_408 1 K K 1 1 39.0983
+
+[ moleculetype ]
+; molname nrexcl
+RB 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_409 1 RB RB 1 1 85.4678
+
+[ moleculetype ]
+; molname nrexcl
+CS 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_410 1 CS CS 1 1 132.9054
+
+[ moleculetype ]
+; molname nrexcl
+F 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_400 1 F F 1 -1 18.9984
+
+[ moleculetype ]
+; molname nrexcl
+CL 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_401 1 CL CL 1 -1 35.45300
+
+[ moleculetype ]
+; molname nrexcl
+BR 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_402 1 BR BR 1 -1 79.904
+
+[ moleculetype ]
+; molname nrexcl
+I 1
+
+[ atoms ]
+; id at type res nr residu name at name cg nr charge mass
+1 opls_403 1 I I 1 -1 126.9045
+
+[ system ]
+; Name
+Protein in water
+
+[ molecules ]
+; Compound #mols
+Protein_chain_1 1
+SOL 4999
+NA 18
+CL 14
diff --git a/scripts/partial_tempering.sh b/scripts/partial_tempering.sh
new file mode 100755
index 0000000000000000000000000000000000000000..a6d61f380dfdcbe445c0564548bab0f4003fc2ca
--- /dev/null
+++ b/scripts/partial_tempering.sh
@@ -0,0 +1,253 @@
+if [ "$1" = --description ] ; then
+ echo "create a new collective variable from a template"
+ exit 0
+fi
+
+if [ "$1" = --help ] || [ "$1" = -h ] ; then
+ cat <<EOF
+Usage:
+
+ plumed partial_tempering scale < processed.top
+
+where scale is the Hamiltonian scaling factor and
+processed.top is a post-processed topology file (i.e. produced with grompp -pp)
+where each "hot" atom has a "_" appended to the atom type, e.g.:
+
+ 1 amber99_43_ 1 RC5 O5' 1 -0.6223 16 ; qtot -0.6223
+
+Notice that the section that should be edited is the [atoms] section for all the
+molecules that you wish to affect (typically only for the solute, but you may also
+want to change solvent parameters).
+
+Also remember to first produce the processed.top file with grompp -pp. Editing a normal
+topol.top file will not work, because it does not contain all the parameters.
+The processed.top file should not have any "#include" statement.
+
+# produce a processed topology
+grompp -pp
+# choose the "hot" atoms
+vi processed.top
+# generate the actual topology
+plumed partial_tempering \$scale < processed.top > topol\$i.top
+
+WARNING: It's not very robust and there might be force-field dependent issues!
+A few tests are strongly suggested.
+
+1. Compare partial_tempering with scale=1.0 to non-scaled force field. E.g.
+grompp -o topol-unscaled.tpr
+grompp -pp
+vi processed.top # choose the "hot" atoms appending "_". You can choose whatever.
+plumed partial_tempering 1.0 < processed.top > topol-scaled.top # scale with factor 1
+grompp -p topol-scaled.top -o topol-scaled.tpr
+# Then do a rerun on a trajectory
+mdrun -s topol-unscaled.tpr -rerun rerun.trr
+mdrun -s topol-scaled.tpr -rerun rerun.trr
+# and compare the resuling energy files. they should be identical
+
+2. Compare partial_tempering with scale=0.5 to non-scaled force field.
+Repeat the same procedure but using "plumed partial_tempering 0.5".
+Choose all the atoms in all the relevant [atoms] sections (e.g. solute, solvent and ions).
+In the two resulting energy files you should see:
+long range electrostatics, LJ, and dihedral energy is *half* in the scaled case
+all other terms (bonds/bends) are identical.
+
+EOF
+ exit
+fi
+
+awk -v scale=$1 '
+function recname()
+{
+ if($1=="[" && $3=="]") return $2;
+ return "";
+}
+function error(msg)
+{
+ print "ERROR:",msg > "/dev/stderr" ;
+ exit;
+}
+function warning(msg)
+{
+ print "WARNING:",msg | "cat 1>&2"
+}
+{
+# This is the suffix for "hot" atoms:
+ suffix="_";
+
+# format for writing parameters
+ CONVFMT="%.12g"
+
+##### PARSING DATABASE #####
+# store comments:
+ comments="";
+ if(a=match($0,";")) comments=substr($0,a);
+# remove comments:
+ gsub(";.*","");
+# echo empty line
+ if(NF==0){
+ print comments;
+ next;
+ }
+# set name of current block
+ if(recname() ) rec=recname();
+# if we are in atomtypes section, check which fields are present
+# use same heuristics as in src/kernel/toppush.c
+ if(rec=="atomtypes" && NF>=4){
+ if((length($4)==1 && $4~"[a-zA-Z]")) error("in atomtypes");
+ else if((length($6)==1 && $6~"[a-zA-Z]")){
+ bondtypefield=2;
+ epsilonfield=8;
+ }
+ else if((length($5)==1 && $5~"[a-zA-Z]")){
+ if(substr($1,0,1) ~"[a-zA-Z]"){
+ bondtypefield=1;
+ epsilonfield=7;
+ }
+ else error("in atomtypes");
+ } else error("in atomtypes");
+ if(epsilonfield!=NF) error("in atomtypes");
+# NOTE: OPLS uses bond types, thus we have to save the bondtype
+# For other force fields (e.g. AMBER) atomtype is used as bondtype
+# and column two is ignored (it is just atomic number).
+ bondtype[$1]=$bondtypefield;
+ }
+
+# storing dihedraltypes:
+ if(rec=="dihedraltypes" && ($5==1 || $5==2 || $5==3 || $5==4 || $5==5 || $5==9)){
+ if($5==1 || $5==4 || $5==9) string=":"$6" "$7" "$8;
+ else if($5==2) string=":"$6" "$7;
+ else if($5==3) string=":"$6" "$7" "$8" "$9" "$10" "$11;
+ else if($5==5) string=":"$6" "$7" "$8" "$9;
+ type=$1"-"$2"-"$3"-"$4"-"$5
+ if(type in params) params[type]=params[type]string;
+ else params[type]=NR""string;
+# parameters are commented since they are used inline
+ print "; LINE("NR")",$0,comments
+ next;
+ }
+
+##### SCANNING #####
+# in case new list of atoms for a new molecule, delete the present list
+ if(recname()=="atoms"){
+ delete list_of_atoms;
+ n_of_atoms=0;
+ }
+# detect amber type of each atom
+ if(rec=="atoms" && NF>6){
+ name=$2;
+ gsub(suffix"$","",name)
+ ato[$1]=name;
+ }
+
+##### PRINTING #####
+# DIHEDRALS
+ if(rec=="dihedrals" && ($5==1 || $5==2 || $5==3 || $5==4 || $5==5 || $5==9) ){
+ found1=0; found4=0;
+ for(j=0;j<n_of_atoms;j++) {
+ if($1==list_of_atoms[j]) found1=1;
+ if($4==list_of_atoms[j]) found4=1;
+ }
+ sscale=1.0;
+ if(found1)sscale*=sqrt(scale);
+ if(found4)sscale*=sqrt(scale);
+
+# this is the case in which dihedrals are online:
+ if(NF>5){
+ printf($1" "$2" "$3" "$4" "$5" ");
+ if($5==1 || $5==4 || $5==9){
+ if(NF!=8) error("dihedrals with type 1,4,9 should have 8 fields");
+ printf($6" "$7*sscale" "$8);
+ } else if($5==2) {
+ if(NF!=7) error("dihedrals with type 2 should have 7 fields");
+ printf($6" "$7*sscale);
+ } else if($5==3) {
+ if(NF!=11) error("dihedrals with type 3 should have 11 fields");
+ printf($6*sscale" "$7*sscale" "$8*sscale" "$9*sscale" "$10*sscale" "$11*sscale);
+ } else if($5==5) {
+ if(NF!=9) error("dihedrals with type 5 should have 9 fields");
+ printf($6*sscale" "$7*sscale" "$8*sscale" "$9*sscale);
+ } else error("dihedrals with more than 5 fields should be 1,2,3,4,5 or 9");
+ printf(" "comments"\n");
+# this is the case in which we have to search the database
+ } else if(NF==5){
+ param="";
+ atype[1]=bondtype[ato[$1]]
+ atype[2]=bondtype[ato[$2]]
+ atype[3]=bondtype[ato[$3]]
+ atype[4]=bondtype[ato[$4]]
+
+ progression=NR
+ for(iswitch=0;iswitch<32;iswitch++){
+ if(iswitch%2==0){
+ a1=atype[1]; a2=atype[2]; a3=atype[3]; a4=atype[4];
+ } else {
+ a1=atype[4]; a2=atype[3]; a3=atype[2]; a4=atype[1];
+ }
+ if(int(iswitch/2)%2==1) a1="X";
+ if(int(iswitch/4)%2==1) a2="X";
+ if(int(iswitch/8)%2==1) a3="X";
+ if(int(iswitch/16)%2==1) a4="X";
+ test=a1"-"a2"-"a3"-"a4"-"$5;
+ if(test in params){
+ split(params[test],array,":");
+ if(array[1]<progression){
+ progression=array[1];
+ param=params[test];
+ }
+ }
+ }
+
+ n=split(param,array,":");
+ if(n<=1) error("params not found "$1" "$2" "$3" "$4" "$5" "atype[1]" "atype[2]" "atype[3]" "atype[4]);
+ if($5!=9 && n!=2){
+# in case of multiple dihedrals !=9, all parameters should be the same, otherwise I suspect there is some problem
+ for(i=3;i<=n;i++){
+ if(array[i]!=array[2]) error("multiple dihedrals !=9: parameters "array[i]" and "array[2]" are different\n");
+ }
+# then, I just take one of the instances
+ param=array[1]":"array[2];
+ n=split(param,array,":");
+ }
+
+ printf("; parameters for types %s %s %s %s at LINE(%s)\n",atype[1],atype[2],atype[3],atype[4],array[1]);
+ for(i=2;i<=n;i++){
+ printf($1" "$2" "$3" "$4" "$5" ");
+ split(array[i],array1," ");
+ if($5==1 || $5==4 || $5==9){
+ printf(array1[1]" "array1[2]*sscale" "array1[3]);
+ } else if($5==2) {
+ printf(array1[1]" "array1[2]*sscale);
+ } else if($5==3) {
+ printf(array1[1]*sscale" "array1[2]*sscale" "array1[3]*sscale" "array1[4]*sscale" "array1[5]*sscale" "array1[6]*sscale);
+ } else if($5==5) {
+ printf(array1[1]*sscale" "array1[2]*sscale" "array1[3]*sscale" "array1[4]*sscale);
+ } else error("dihedrals with more than 5 fields should be 1,2,3,4,5 or 9");
+ printf(comments);
+ printf("\n");
+ }
+ } else error("dihedrals should have at least 5 fields");
+# ATOMTYPES
+ } else if(rec=="atomtypes" && NF>=4){
+ for(i=1;i<NF;i++)printf($i" "); print $NF,comments;
+ printf($1""suffix" "bondtype[$1]" ");
+ for(i=3;i<NF;i++)printf($i" "); print scale*$NF," ; scaled";
+# ATOMTYPES (PAIRS)
+ } else if(rec=="nonbond_params" && NF>=5){
+ print $1,$2,$3,$4,$5,comments
+ print $1""suffix,$2,$3,$4,sqrt(scale)*$5," ; scaled";
+ print $1,$2""suffix,$3,$4,sqrt(scale)*$5," ; scaled";
+ print $1""suffix,$2""suffix,$3,$4,scale*$5," ; scaled";
+# ATOMS
+ } else if(rec=="atoms" && NF>=7){
+ if($2~".*"suffix"$"){
+ if(NF>=8) print $1,$2,$3,$4,$5,$6,$7*sqrt(scale),$8,comments;
+ if(NF==7) print $1,$2,$3,$4,$5,$6,$7*sqrt(scale),comments;
+ list_of_atoms[n_of_atoms]=$1;
+ n_of_atoms++;
+ }
+ else print $0
+# EVERYTHING ELSE (just print)
+ } else print $0,comments
+}
+'
+
diff --git a/src/adjmat/AlignedMatrixBase.h b/src/adjmat/AlignedMatrixBase.h
index 84400862edfd5e0597f26df1d6ace74b4bbf80f5..7fac2cf23d894172005de14398ba1c8742c8beab 100644
--- a/src/adjmat/AlignedMatrixBase.h
+++ b/src/adjmat/AlignedMatrixBase.h
@@ -1,20 +1,20 @@
/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2013-2016 The plumed team
+ Copyright (c) 2016 The plumed team
(see the PEOPLE file at the root of the distribution for a list of names)
See http://www.plumed.org for more information.
-
+
This file is part of plumed, version 2.
plumed is free software: you can redistribute it and/or modify
it under the terms of the GNU Lesser General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
-
+
plumed is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
- GNU Lesser General Public License for more details.
+ GNU Lesser General Public License for more details.
You should have received a copy of the GNU Lesser General Public License
along with plumed. If not, see <http://www.gnu.org/licenses/>.
diff --git a/src/adjmat/SMACMatrix.cpp b/src/adjmat/SMACMatrix.cpp
index 99d2446a1c2a620befed86952ca117df3bff69d4..7684390485f04008b4be83ab9ab3d0d205b522cb 100644
--- a/src/adjmat/SMACMatrix.cpp
+++ b/src/adjmat/SMACMatrix.cpp
@@ -1,5 +1,5 @@
/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2015,2016 The plumed team
+ Copyright (c) 2016 The plumed team
(see the PEOPLE file at the root of the distribution for a list of names)
See http://www.plumed.org for more information.
diff --git a/src/analysis/PCA.cpp b/src/analysis/PCA.cpp
index 35f044c1d96413e736e5f3579ca4075307665dfd..1a9f5d2dd701421b07d24dd515f5d2971519e694 100644
--- a/src/analysis/PCA.cpp
+++ b/src/analysis/PCA.cpp
@@ -1,8 +1,8 @@
/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2012-2015 The plumed team
+ Copyright (c) 2016 The plumed team
(see the PEOPLE file at the root of the distribution for a list of names)
- See http://www.plumed-code.org for more information.
+ See http://www.plumed.org for more information.
This file is part of plumed, version 2.
diff --git a/src/core/ActionWithArguments.cpp b/src/core/ActionWithArguments.cpp
index 16c79aaf1a7e64de5b6ab01a7f5b8a741ebdbfbf..87606d3b2971529b1d5a3df81ea3ad45483f1a91 100644
--- a/src/core/ActionWithArguments.cpp
+++ b/src/core/ActionWithArguments.cpp
@@ -143,6 +143,7 @@ void ActionWithArguments::interpretArgumentList(const std::vector<std::string>&
str+=plumed.getActionSet().getLabelList()+")";
error("cannot find action named " + a + str);
}
+ if( action->getNumberOfComponents()==0 ) error("found " + a +".* indicating use all components calculated by action with label " + a + " but this action has no components");
for(int k=0;k<action->getNumberOfComponents();++k) arg.push_back(action->copyOutput(k));
} else if ( a=="*" ){
// Take components from all actions with a specific name
diff --git a/src/core/CLTool.cpp b/src/core/CLTool.cpp
index 8f6b814e206abe4e9829521ef15e9733edee17b0..527e5b6cbed7ebe7cd4e6f4fc4ec2c60ecbae4b7 100644
--- a/src/core/CLTool.cpp
+++ b/src/core/CLTool.cpp
@@ -94,7 +94,7 @@ bool CLTool::readCommandLineArgs( int argc, char**argv, FILE*out ){
if( a==thiskey ){
prefix=thiskey+"="; found=true;
inputData.insert(std::pair<std::string,std::string>(thiskey,""));
- } else if( a.find(thiskey+"=")==0){
+ } else if(Tools::startWith(a,thiskey+"=")){
a.erase(0,a.find("=")+1); prefix=""; found=true;
if(inputData.count(thiskey)==0){
inputData.insert(std::pair<std::string,std::string>(thiskey,a));
diff --git a/src/core/CLToolMain.cpp b/src/core/CLToolMain.cpp
index 198d49d40b9281a472c45c19a83a219fabc520db..db55ed9cdad725360ac78ba538e8bdfb85a7a4e0 100644
--- a/src/core/CLToolMain.cpp
+++ b/src/core/CLToolMain.cpp
@@ -142,9 +142,15 @@ int CLToolMain::run(int argc, char **argv,FILE*in,FILE*out,Communicator& pc){
fprintf(stderr,"--no-mpi option can only be used as the first option");
return 1;
}
+ } else if(a=="--mpi"){
+// this is ignored, as it is parsed in main
+ if(i>1){
+ fprintf(stderr,"--mpi option can only be used as the first option");
+ return 1;
+ }
} else if(a=="--standalone-executable"){
standalone_executable=true;
- } else if(a.find("--load=")==0){
+ } else if(Tools::startWith(a,"--load=")){
a.erase(0,a.find("=")+1);
prefix="";
void *p=dlloader.load(a);
diff --git a/src/crystallization/CubicHarmonicBase.h b/src/crystallization/CubicHarmonicBase.h
index f3e080245c427ee953521cdba7b175269fca5545..f6d5e5d1f7618aa1fc61415b55b0f8adc09b0ddc 100644
--- a/src/crystallization/CubicHarmonicBase.h
+++ b/src/crystallization/CubicHarmonicBase.h
@@ -1,5 +1,5 @@
/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2013-2016 The plumed team
+ Copyright (c) 2012-2016 The plumed team
(see the PEOPLE file at the root of the distribution for a list of names)
See http://www.plumed.org for more information.
diff --git a/src/crystallization/InterMolecularTorsions.cpp b/src/crystallization/InterMolecularTorsions.cpp
index 9bb080c74b0e51ea45a4dee23596e3adf51cbcf8..60abdb80841d74a96f467269b190e8b163a04111 100644
--- a/src/crystallization/InterMolecularTorsions.cpp
+++ b/src/crystallization/InterMolecularTorsions.cpp
@@ -1,7 +1,7 @@
/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Copyright (c) 2013-2016 The plumed team
(see the PEOPLE file at the root of the distribution for a list of names)
-
+
See http://www.plumed.org for more information.
This file is part of plumed, version 2.
@@ -10,12 +10,12 @@
it under the terms of the GNU Lesser General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
-
+
plumed is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU Lesser General Public License for more details.
-
+
You should have received a copy of the GNU Lesser General Public License
along with plumed. If not, see <http://www.gnu.org/licenses/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
diff --git a/src/generic/UpdateIf.cpp b/src/generic/UpdateIf.cpp
index f0c0c972d1a4c10d0129a275b8a46b4f48ad360d..987cbc2c04a0fa0adec817acbed89a8199ace81c 100644
--- a/src/generic/UpdateIf.cpp
+++ b/src/generic/UpdateIf.cpp
@@ -1,5 +1,5 @@
/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2015 The plumed team
+ Copyright (c) 2015,2016 The plumed team
(see the PEOPLE file at the root of the distribution for a list of names)
See http://www.plumed.org for more information.
diff --git a/src/main/main.cpp b/src/main/main.cpp
index cde2b2f586414919bf79c15c6d1bcc34e875e194..797ce80396a95e288d5662e9187880b45d1ff638 100644
--- a/src/main/main.cpp
+++ b/src/main/main.cpp
@@ -39,6 +39,7 @@ int main(int argc,char**argv){
#ifdef __PLUMED_HAS_MPI
bool nompi=false;
if(argc>1 && !strcmp(argv[1],"--no-mpi")) nompi=true;
+ if(argc>1 && !strcmp(argv[1],"--mpi")) nompi=false;
if(!nompi) MPI_Init(&argc,&argv);
#endif
int ret=0;
diff --git a/src/multicolvar/CenterOfMultiColvar.cpp b/src/multicolvar/CenterOfMultiColvar.cpp
index 8209a1b5d2e289c9aa56a458220271cd4c9956a9..8df0d1e62d1fbc54fcedc3a579ef5221c812f6ef 100644
--- a/src/multicolvar/CenterOfMultiColvar.cpp
+++ b/src/multicolvar/CenterOfMultiColvar.cpp
@@ -1,5 +1,5 @@
/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2011-2016 The plumed team
+ Copyright (c) 2016 The plumed team
(see the PEOPLE file at the root of the distribution for a list of names)
See http://www.plumed.org for more information.
diff --git a/src/multicolvar/MultiColvarHistogram.cpp b/src/multicolvar/MultiColvarHistogram.cpp
index 706f78bd9781ca425ca474eb051038e16a340045..596ba8d064524c57e8b6fae7b77e41d57082720a 100644
--- a/src/multicolvar/MultiColvarHistogram.cpp
+++ b/src/multicolvar/MultiColvarHistogram.cpp
@@ -1,5 +1,5 @@
/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2012-2016 The plumed team
+ Copyright (c) 2016 The plumed team
(see the PEOPLE file at the root of the distribution for a list of names)
See http://www.plumed.org for more information.
diff --git a/src/reference/IntermolecularDRMSD.cpp b/src/reference/IntermolecularDRMSD.cpp
index 973ba1814d93c1975601ae21933f8f4ca8e0d9d3..5f64b019e9388a4892ed2cea737709ad2d9d3997 100644
--- a/src/reference/IntermolecularDRMSD.cpp
+++ b/src/reference/IntermolecularDRMSD.cpp
@@ -1,5 +1,5 @@
/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2013-2016 The plumed team
+ Copyright (c) 2016 The plumed team
(see the PEOPLE file at the root of the distribution for a list of names)
See http://www.plumed.org for more information.
diff --git a/src/reference/IntramolecularDRMSD.cpp b/src/reference/IntramolecularDRMSD.cpp
index a4beb31e94106176e5a200004df00cf15954cbf1..0b6c6d31021493bb42328556890f61f3c00325f4 100644
--- a/src/reference/IntramolecularDRMSD.cpp
+++ b/src/reference/IntramolecularDRMSD.cpp
@@ -1,5 +1,5 @@
/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2013-2016 The plumed team
+ Copyright (c) 2016 The plumed team
(see the PEOPLE file at the root of the distribution for a list of names)
See http://www.plumed.org for more information.
diff --git a/src/tools/Brent1DRootSearch.h b/src/tools/Brent1DRootSearch.h
index 05963297a98268499a2445d7a0d3227470b5d6e2..98f22fc6c70b91eb05530bc2db320766bf1eb8d6 100644
--- a/src/tools/Brent1DRootSearch.h
+++ b/src/tools/Brent1DRootSearch.h
@@ -1,5 +1,5 @@
/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2015,2016 The plumed team
+ Copyright (c) 2016 The plumed team
(see the PEOPLE file at the root of the distribution for a list of names)
See http://www.plumed.org for more information.
diff --git a/src/tools/RootFindingBase.h b/src/tools/RootFindingBase.h
index e94e97cfbe537c7f8ad522072febdb6813c09a1e..5f125a7c1ed00760ba4567c5230cfa4b31d24046 100644
--- a/src/tools/RootFindingBase.h
+++ b/src/tools/RootFindingBase.h
@@ -1,5 +1,5 @@
/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Copyright (c) 2015,2016 The plumed team
+ Copyright (c) 2016 The plumed team
(see the PEOPLE file at the root of the distribution for a list of names)
See http://www.plumed.org for more information.
diff --git a/src/tools/Tools.cpp b/src/tools/Tools.cpp
index 3e7063813e8078703f068ea50555f23c31f6ee9e..c1ffe96f96886c38c78d0e2094ef261265afd0a4 100644
--- a/src/tools/Tools.cpp
+++ b/src/tools/Tools.cpp
@@ -322,4 +322,9 @@ std::string Tools::extension(const std::string&s){
return ext;
}
+bool Tools::startWith(const std::string & full,const std::string &start){
+ return (full.substr(0,start.length())==start);
+}
+
+
}
diff --git a/src/tools/Tools.h b/src/tools/Tools.h
index 99592ce99d6102f18520fb0a912b0fba908b5af4..f4b00e9266b55623c5c8203b654e94989affb2bf 100644
--- a/src/tools/Tools.h
+++ b/src/tools/Tools.h
@@ -121,6 +121,9 @@ public:
static std::string extension(const std::string&);
/// Fast int power
static double fastpow(double base,int exp);
+/// Check if a string full starts with string start.
+/// Same as full.find(start)==0
+ static bool startWith(const std::string & full,const std::string &start);
};
template <class T>
diff --git a/src/wrapper/Plumed.c b/src/wrapper/Plumed.c
index 1ff0d46f804f376a689125a11be2ee0e17132bfb..28594682760fb0a4b3430b78bb9d684d6affc528 100644
--- a/src/wrapper/Plumed.c
+++ b/src/wrapper/Plumed.c
@@ -124,6 +124,19 @@ plumed_plumedmain_function_holder* plumed_kernel_register(const plumed_plumedmai
void* p;
if(first && f==NULL){
path=getenv("PLUMED_KERNEL");
+#ifdef __PLUMED_DEFAULT_KERNEL
+/*
+ This variable allows a default path for the kernel to be hardcoded.
+ Can be useful for hardcoding the predefined plumed location
+ still allowing the user to override this choice setting PLUMED_KERNEL.
+ The path should be chosen at compile time adding e.g.
+ -D__PLUMED_DEFAULT_KERNEL=/opt/local/lib/libplumed.dylib
+*/
+/* This is required to add quotes */
+#define PLUMED_QUOTE_DIRECT(name) #name
+#define PLUMED_QUOTE(macro) PLUMED_QUOTE_DIRECT(macro)
+ if(! (path && (*path) )) path=PLUMED_QUOTE(__PLUMED_DEFAULT_KERNEL);
+#endif
if(path && (*path)){
fprintf(stderr,"+++ Loading the PLUMED kernel runtime +++\n");
fprintf(stderr,"+++ PLUMED_KERNEL=\"%s\" +++\n",path);
diff --git a/user-doc/Installation.txt b/user-doc/Installation.txt
index 6b52fde41a58d315f0b603ca900bfb81d8a4315a..680f48c69a125e2bdcf648864fa33d86d2c7c4b4 100644
--- a/user-doc/Installation.txt
+++ b/user-doc/Installation.txt
@@ -40,6 +40,10 @@ in their official distribution. If your favorite MD code is available "PLUMED re
you will have to compile PLUMED first, then (optionally) install it, then check the MD codes' manual to
discover how to link it.
+If you are using a Mac, notice that we are providing tentative port files to install
+PLUMED with MacPorts. Follow the instructions <a href=\"http://github.com/plumed/ports">here</a>
+and report feedbacks on the mailing list.
+
\section ConfiguringPlumed Configuring PLUMED
The `./configure` command
diff --git a/user-doc/Modules.txt b/user-doc/Modules.txt
index 8fd6be861a7ce0d70ab8594b6c795066129bff06..70df94bcea10d833d4c2016c074b259816fa478c 100644
--- a/user-doc/Modules.txt
+++ b/user-doc/Modules.txt
@@ -50,11 +50,8 @@ are available in plumed and tells you whether or not they are active by default.
@MODULES@
-Until PLUMED 2.1, the you could only switch on or off modules by adding files
-in the plumed2/src directory:
-- To activate a module add a file called modulename.on to the plumed2/src directory
-- To deactivate a module add a file called modulename.off to the plumed2/src directory
-Obviously, in the above instructions modulename should be replaced by the name of the
-module that you would like to activate or deactivate.
+Until PLUMED 2.2, it was also possible to switch on or off modules by adding files
+in the plumed2/src directory. Since PLUMED 2.3 this is discouraged, since any choice made
+in this manner will be overwritten next time `./configure` is used.
*/
diff --git a/user-doc/bibliography.bib b/user-doc/bibliography.bib
index 7925c274af3db66409268d88afb71ae3ede78e30..fa1d37b774f712adbc873c333b3b0fa88318734a 100644
--- a/user-doc/bibliography.bib
+++ b/user-doc/bibliography.bib
@@ -1979,6 +1979,26 @@ pages = {1838--1843},
year={2012}
}
+
+@article{bussi2013mp,
+ title={Hamiltonian replica-exchange in GROMACS: a flexible implementation},
+ author={Giovanni Bussi},
+ journal={Mol. Phys.},
+ note={DOI: 10.1080/00268976.2013.824126},
+ year=2013
+}
+
+@article{wang2011replica,
+ title={Replica exchange with solute scaling: A more efficient version of replica exchange with solute tempering (REST2)},
+ author={Wang, Lingle and Friesner, Richard A and Berne, BJ},
+ journal={The Journal of Physical Chemistry B},
+ volume={115},
+ number={30},
+ pages={9431--9438},
+ year={2011},
+ publisher={ACS Publications}
+}
+
@article{Sahakyan:2011bn,
author = {Sahakyan, Aleksandr B and Vranken, Wim F and Cavalli, Andrea and Vendruscolo, Michele},
title = {{Structure-based prediction of methyl chemical shifts in proteins}},
diff --git a/user-doc/tutorials/hrex.txt b/user-doc/tutorials/hrex.txt
new file mode 100644
index 0000000000000000000000000000000000000000..b3c4f6f754d853899499e9a9d5c3401f9f41d8a1
--- /dev/null
+++ b/user-doc/tutorials/hrex.txt
@@ -0,0 +1,164 @@
+/**
+\page hrex Using Hamiltonian replica exchange with GROMACS
+
+When patching GROMACS with PLUMED, it is also possible to perform
+Hamiltonian replica exchange with different topologies.
+Although this feature is provided together with PLUMED, it is actually
+a new feature for GROMACS itself that can be enabled using the `-hrex`
+flag of `mdrun`.
+This implementation is very close to the one used to produce the data in this paper
+\cite bussi2013mp. In case you find it useful, please cite this paper.
+
+\warning This feature is currently used by several groups and should be
+robust enough. However, be sure that you understand its limitations and
+to perform all the tests discussed in this page before using it in production.
+
+\section multipletopologies Generate multiple topologies
+
+Plumed comes with a `partial_tempering` command line tool that can be used to generate
+multiple topologies. Notice that you might want to generate these topologies
+by userself. This step is totally independent from the use of the `-hrex` flag.
+
+
+The `partial_tempering` tool can be invoked as follows:
+\verbatim
+ plumed partial_tempering scale < processed.top
+\endverbatim
+
+where scale is the Hamiltonian scaling factor and
+processed.top is a post-processed topology file (i.e. produced with grompp -pp)
+where each "hot" atom has a "_" appended to the atom type, e.g. change this
+\verbatim
+ 1 HC 1 ACE HH31 1 0.1123 1.008 ; qtot 0.1123
+\endverbatim
+to this:
+\verbatim
+ 1 HC_ 1 ACE HH31 1 0.1123 1.008 ; qtot 0.1123
+\endverbatim
+
+Notice that the section that should be edited is the [atoms] section for all the
+molecules that you wish to affect (typically only for the solute, but you may also
+want to change solvent parameters).
+If you select all the atoms of the solute, you will be able to prepare topologies
+such as those needed in a REST2 simulation
+\cite wang2011replica.
+
+Also remember to first produce the processed.top file with grompp -pp. Editing a normal
+topol.top file will not work, because it does not contain all the parameters.
+The processed.top file should not have any "#include" statement.
+
+\verbatim
+# produce a processed topology
+grompp -pp
+# choose the "hot" atoms
+vi processed.top
+# generate the actual topology
+plumed partial_tempering $scale < processed.top > topol$i.top
+\endverbatim
+
+Warnings:
+- It's not very robust and there might be force-field dependent issues!
+- It certainly does not work with charmm cmap
+
+Suggested tests:
+1. Compare partial_tempering with scale=1.0 to non-scaled force field. E.g.
+\verbatim
+grompp -o topol-unscaled.tpr
+grompp -pp
+vi processed.top # choose the "hot" atoms appending "_". You can choose whatever.
+plumed partial_tempering 1.0 < processed.top > topol-scaled.top # scale with factor 1
+grompp -p topol-scaled.top -o topol-scaled.tpr
+# Then do a rerun on a trajectory
+mdrun -s topol-unscaled.tpr -rerun rerun.trr
+mdrun -s topol-scaled.tpr -rerun rerun.trr
+# and compare the resuling energy files. they should be identical
+\endverbatim
+2. Compare partial_tempering with scale=0.5 to non-scaled force field.
+Repeat the same procedure but using "plumed partial_tempering 0.5".
+Choose all the atoms in all the relevant [atoms] sections (e.g. solute, solvent and ions).
+In the two resulting energy files you should see:
+long range electrostatics, LJ, and dihedral energy is *half* in the scaled case
+all other terms (bonds/bends) are identical.
+
+\section hrexpatch Run GROMACS
+
+If GROMACS has been patched with PLUMED it should accept the -hrex option
+in mdrun. Please double check this (mdrun -h should list this possibility).
+Notice that not all the versions of GROMACS allow this feature.
+First of all prepare separate topologies for each replicas using plumed partial_tempering
+tool as shown above (or using some other tool). Then run a normal replica exchange with gromacs adding the flag "-hrex" on the command line.
+
+A complete run script could be adapted from the following
+\verbatim
+# five replicas
+nrep=5
+# "effective" temperature range
+tmin=300
+tmax=1000
+
+# build geometric progression
+list=$(
+awk -v n=$nrep \
+ -v tmin=$tmin \
+ -v tmax=$tmax \
+ 'BEGIN{for(i=0;i<n;i++){
+ t=tmin*exp(i*log(tmax/tmin)/(n-1));
+ printf(t); if(i<n-1)printf(",");
+ }
+}'
+)
+
+# clean directory
+rm -fr \#*
+rm -fr topol*
+
+for((i=0;i<nrep;i++))
+do
+
+# choose lambda as T[0]/T[i]
+# remember that high temperature is equivalent to low lambda
+ lambda=$(echo $list | awk 'BEGIN{FS=",";}{print $1/$'$((i+1))';}')
+# process topology
+# (if you are curious, try "diff topol0.top topol1.top" to see the changes)
+ plumed partial_tempering $lambda < processed.top > topol$i.top
+# prepare tpr file
+# -maxwarn is often needed because box could be charged
+ grompp_mpi_d -maxwarn 1 -o topol$i.tpr -f grompp$i.mdp -p topol$i.top
+done
+mpirun -np $nrep mdrun_mpi_d -v -plumed plumed.dat -multi $nrep -replex 100 -nsteps 15000000 -hrex
+\endverbatim
+
+Notice that total cell could be charged. This happens whenever the scaled portion of the system
+is not neutral. There should be no problem in this. When used with pbc, GROMACS
+will add a compensating background.
+
+Suggested check:
+- Try with several identical force fields (hardcode the same lambda for all replicas in the
+ script above) and different seed/starting point. Acceptance should be 1.0
+
+Notice that when you run with GPUs acceptance could be different from 1.0.
+The reason is that to compute the acceptance GROMACS is sending the coordinates to the neighboring
+replicas which then recompute energy. If all the tpr files are identical, one would expect
+energy to be identically to the originally computed one. However, calculations
+made with GPUs are typically not reproducible to machine precision. For a large system, even
+an error in the total energy for the last significant digit could be on the order of a kJ.
+This results in practice in a lower acceptance. The error induced on the final ensemble is
+expected to be very small.
+
+
+Warnings:
+- Topologies should have the same number of atoms, same masses and same constraint topology
+- Choose neighbor list update (nstlist) that divides replex. Notice that running with GPUs
+ GROMACS is going to change nstlist automatically, be sure that it still divides replex.
+- Option -hrex requires also option -plumed. If you do not care about plumed, just provide an empty
+ plumed.dat file.
+- It should work correctly if replicas have different force-field, temperature, lambda, pressure,
+ in any combination. However, not all these combinations have been tried in practice, so
+ please first test the code on a system for which you know the result.
+
+
+*/
+
+link: @subpage hrex
+
+description: This tutorial explains how to use Hamiltonian replica exchange in GROMACS