diff --git a/patches/gromacs-4.6.7.config b/patches/gromacs-4.6.7.config
index 57a5a1fe269e30c834b8493db5fc48207f674977..6282d3f77a44f28a8ecfc14161ebfe814b5c3699 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.
@@ -19,5 +18,27 @@ mdrun -plumed plumed.dat
For more information on gromacs you should visit http://www.gromacs.org
+This is an experimental patch to perform Hamiltonian replica exchange with GROMACS
+Implementation described in:
+ Bussi, Hamiltonian replica-exchange in GROMACS: a flexible implementation,
+ Mol. Phys., DOI: 10.1080/00268976.2013.824126 (2013)
+
+To use it:
+* Prepare separate topologies (topol0.tpr, topol1.tpr, etc)
+* Run a normal replica exchange with gromacs adding the flag "-hrex" on the command line
+
+Suggested checks:
+* Try with several identical force fields and different seed/starting point
+ Acceptance should be 1.0
+
+Warnings:
+* Topologies should have the same number of atoms, same masses and same constraint topology
+* Choose neighbor list update that divides replex
+
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..664841ae8b47ec7bf03d56cbe0a9a4852bdb6c2d 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 +1167,94 @@ 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);
+ }
+ 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(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);
+ }
+ 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(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 +1388,8 @@ 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..9350223a57ffb2248c46c4615bc694c9414eaf25 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;
@@ -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..4a4003b960b0dceac64c43448e5875a1a2d9d8e1
--- /dev/null
+++ b/patches/gromacs-4.6.7.diff/src/kernel/repl_ex.h
@@ -0,0 +1,82 @@
+/*
+ * 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);
+
+
+#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/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
+
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+
+[ angles ]
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+
+[ 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
+
+[ bonds ]
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+
+[ pairs ]
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+ 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
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+ 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
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+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
+
+[ bonds ]
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+
+[ 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
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+ 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
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+ opls_247 C 6 12.01100 0.142 A 3.75000e-01 4.39320e-01
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+ opls_260 CA 6 12.01100 0.035 A 3.55000e-01 2.92880e-01
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+ opls_265 N 7 14.00670 -0.385 A 3.25000e-01 7.11280e-01
+ opls_266 CA 6 12.01100 0.085 A 3.55000e-01 2.92880e-01
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+ opls_270 HO 1 1.00800 0.450 A 0.00000e+00 0.00000e+00
+ opls_271 C_3 6 12.01100 0.700 A 3.75000e-01 4.39320e-01
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+ opls_283 CT_2 6 12.01100 0.040 A 3.50000e-01 2.76144e-01
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+ opls_285 CT_2 6 12.01100 -0.090 A 3.50000e-01 2.76144e-01
+ opls_286 N3 7 14.00670 -0.400 A 3.25000e-01 7.11280e-01
+ opls_287 N3 7 14.00670 -0.300 A 3.25000e-01 7.11280e-01
+ opls_288 N3 7 14.00670 0.000 A 3.25000e-01 7.11280e-01
+ opls_289 H3 1 1.00800 0.350 A 0.00000e+00 0.00000e+00
+ opls_290 H3 1 1.00800 0.330 A 0.00000e+00 0.00000e+00
+ opls_291 CT 6 12.01100 0.130 A 3.50000e-01 2.76144e-01
+ opls_292 CT 6 12.01100 0.190 A 3.50000e-01 2.76144e-01
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+ opls_293 CT 6 12.01100 0.250 A 3.50000e-01 2.76144e-01
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+ opls_294 CT 6 12.01100 0.310 A 3.50000e-01 2.76144e-01
+ opls_295 CT_2 6 12.01100 0.120 A 3.50000e-01 2.76144e-01
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+ opls_298 CT_2 6 12.01100 0.090 A 3.50000e-01 2.76144e-01
+ opls_299 CT_2 6 12.01100 0.150 A 3.50000e-01 2.76144e-01
+ opls_300 N2 7 14.00670 -0.800 A 3.25000e-01 7.11280e-01
+ opls_301 H3 1 1.00800 0.460 A 0.00000e+00 0.00000e+00
+ opls_302 CA 6 12.01100 0.640 A 2.25000e-01 2.09200e-01
+ opls_303 N2 7 14.00670 -0.700 A 3.25000e-01 7.11280e-01
+ opls_304 H3 1 1.00800 0.440 A 0.00000e+00 0.00000e+00
+ opls_305 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
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+ opls_307 CT 6 12.01100 0.190 A 3.50000e-01 2.76144e-01
+ opls_308 CT 6 12.01100 -0.050 A 3.50000e-01 2.76144e-01
+ opls_309 N3 7 14.00670 -0.200 A 3.25000e-01 7.11280e-01
+ opls_310 H3 1 1.00800 0.310 A 0.00000e+00 0.00000e+00
+ opls_311 NC 7 14.00670 -0.460 A 3.25000e-01 7.11280e-01
+ opls_312 CA 6 12.01100 0.360 A 3.50000e-01 3.34720e-01
+ opls_313 N2 7 14.00670 -0.850 A 3.25000e-01 7.11280e-01
+ opls_314 H 1 1.00800 0.370 A 0.00000e+00 0.00000e+00
+ opls_315 CA 6 12.01100 -0.150 A 3.50000e-01 3.34720e-01
+ opls_316 HA 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
+ opls_317 CA 6 12.01100 -0.040 A 3.50000e-01 3.34720e-01
+ opls_318 HA 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
+ opls_319 NA 7 14.00670 -0.600 A 3.25000e-01 7.11280e-01
+ opls_319B N* 7 14.00670 -0.600 A 3.25000e-01 7.11280e-01
+ opls_320 C 6 12.01100 0.500 A 3.75000e-01 4.39320e-01
+ opls_321 NA 7 14.00670 -0.510 A 3.25000e-01 7.11280e-01
+ opls_322 C 6 12.01100 0.450 A 3.75000e-01 4.39320e-01
+ opls_323 CM 6 12.01100 -0.070 A 3.50000e-01 3.34720e-01
+ opls_324 CM 6 12.01100 0.080 A 3.50000e-01 3.34720e-01
+ opls_325 H 1 1.00800 0.410 A 0.00000e+00 0.00000e+00
+ opls_326 O 8 15.99940 -0.400 A 2.96000e-01 8.78640e-01
+ opls_327 H 1 1.00800 0.360 A 0.00000e+00 0.00000e+00
+ opls_328 O 8 15.99940 -0.420 A 2.96000e-01 8.78640e-01
+ opls_329 HC 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
+ opls_330 HC 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
+ opls_331 CT 6 12.01100 -0.140 A 3.50000e-01 3.34720e-01
+ opls_332 HC 1 1.00800 0.080 A 2.50000e-01 2.09200e-01
+ opls_333 NA 7 14.00670 -0.560 A 3.25000e-01 7.11280e-01
+ opls_333B N* 7 14.00670 -0.560 A 3.25000e-01 7.11280e-01
+ opls_334 C 6 12.01100 0.550 A 3.75000e-01 4.39320e-01
+ opls_335 NC 7 14.00670 -0.540 A 3.25000e-01 7.11280e-01
+ opls_336 CA 6 12.01100 0.460 A 3.50000e-01 3.34720e-01
+ opls_337 CM 6 12.01100 -0.060 A 3.50000e-01 3.34720e-01
+ opls_338 CM 6 12.01100 0.100 A 3.50000e-01 3.34720e-01
+ opls_339 H 1 1.00800 0.380 A 0.00000e+00 0.00000e+00
+ opls_340 O 8 15.99940 -0.480 A 2.96000e-01 8.78640e-01
+ opls_341 N2 7 14.00670 -0.790 A 3.25000e-01 7.11280e-01
+ opls_342 H 1 1.00800 0.385 A 0.00000e+00 0.00000e+00
+ opls_343 H 1 1.00800 0.355 A 0.00000e+00 0.00000e+00
+ opls_344 HC 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
+ opls_345 H4 1 1.00800 0.100 A 2.50000e-01 2.09200e-01
+ opls_346 NC 7 14.00670 -0.530 A 3.25000e-01 7.11280e-01
+ opls_347 CQ 6 12.01100 0.220 A 3.50000e-01 3.34720e-01
+ opls_348 NC 7 14.00670 -0.550 A 3.25000e-01 7.11280e-01
+ opls_349 CB 6 12.01100 0.380 A 3.50000e-01 3.34720e-01
+ opls_350 CB 6 12.01100 0.150 A 3.50000e-01 3.34720e-01
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+ opls_607 CA 6 12.01100 -0.197 A 3.55000e-01 2.92880e-01
+ opls_608 CA 6 12.01100 -0.112 A 3.55000e-01 2.92880e-01
+ opls_609 CA 6 12.01100 -0.070 A 3.55000e-01 2.92880e-01
+ opls_610 CA 6 12.01100 -0.307 A 3.55000e-01 2.92880e-01
+ opls_611 CA 6 12.01100 0.563 A 3.55000e-01 2.92880e-01
+ opls_612 CA 6 12.01100 -0.051 A 3.55000e-01 2.92880e-01
+ opls_613 HA 1 1.00800 0.028 A 2.42000e-01 1.25520e-01
+ opls_614 HA 1 1.00800 0.146 A 2.42000e-01 1.25520e-01
+ opls_615 HA 1 1.00800 0.119 A 2.42000e-01 1.25520e-01
+ opls_616 HA 1 1.00800 0.133 A 2.42000e-01 1.25520e-01
+ opls_617 HA 1 1.00800 0.113 A 2.42000e-01 1.25520e-01
+ opls_618 HA 1 1.00800 0.114 A 2.42000e-01 1.25520e-01
+ opls_619 HA 1 1.00800 0.157 A 2.42000e-01 1.25520e-01
+ opls_620 NC 7 14.00670 -0.760 A 3.25000e-01 7.11280e-01
+ opls_621 CQ 6 12.01100 0.679 A 3.55000e-01 2.92880e-01
+ opls_622 NC 7 14.00670 -0.788 A 3.25000e-01 7.11280e-01
+ opls_623 CB 6 12.01100 0.736 A 3.55000e-01 2.92880e-01
+ opls_624 CB 6 12.01100 0.038 A 3.55000e-01 2.92880e-01
+ opls_625 CA 6 12.01100 0.343 A 3.55000e-01 2.92880e-01
+ opls_626 NB 7 14.00670 -0.642 A 3.25000e-01 7.11280e-01
+ opls_627 CK 6 12.01100 0.452 A 3.55000e-01 2.92880e-01
+ opls_628 NA 7 14.00670 -0.682 A 3.25000e-01 7.11280e-01
+ opls_629 HA 1 1.00800 0.024 A 2.42000e-01 1.25520e-01
+ opls_630 HA 1 1.00800 0.101 A 2.42000e-01 1.25520e-01
+ opls_631 HA 1 1.00800 0.086 A 2.42000e-01 1.25520e-01
+ opls_632 H 1 1.00800 0.413 A 0.00000e+00 0.00000e+00
+ opls_633 S 16 32.06000 -0.030 A 3.55000e-01 1.04600e+00
+ opls_634 CR 6 12.01100 0.242 A 3.55000e-01 2.92880e-01
+ opls_635 NB 7 14.00670 -0.515 A 3.25000e-01 7.11280e-01
+ opls_636 CV 6 12.01100 0.228 A 3.55000e-01 2.92880e-01
+ opls_637 CW 6 12.01100 -0.299 A 3.55000e-01 2.92880e-01
+ opls_638 HA 1 1.00800 0.101 A 2.42000e-01 1.25520e-01
+ opls_639 HA 1 1.00800 0.068 A 2.42000e-01 1.25520e-01
+ opls_640 HA 1 1.00800 0.205 A 2.42000e-01 1.25520e-01
+ opls_641 NC 7 14.00670 -0.951 A 3.25000e-01 7.11280e-01
+ opls_642 CQ 6 12.01100 0.965 A 3.55000e-01 2.92880e-01
+ opls_643 HA 1 1.00800 -0.014 A 2.42000e-01 1.25520e-01
+ opls_644 CA 6 12.01100 0.130 A 3.55000e-01 2.92880e-01
+ opls_645 CT 6 12.01100 0.052 A 3.50000e-01 2.76144e-01
+ opls_646 NC 7 14.00670 -0.599 A 3.25000e-01 7.11280e-01
+ opls_647 CA 6 12.01100 0.392 A 3.55000e-01 2.92880e-01
+ opls_648 CA 6 12.01100 -0.348 A 3.55000e-01 2.92880e-01
+ opls_649 CA 6 12.01100 0.020 A 3.55000e-01 2.92880e-01
+ opls_650 CA 6 12.01100 -0.042 A 3.55000e-01 2.92880e-01
+ opls_651 CA 6 12.01100 0.347 A 3.55000e-01 2.92880e-01
+ opls_652 CA 6 12.01100 -0.196 A 3.55000e-01 2.92880e-01
+ opls_653 HA 1 1.00800 0.032 A 2.42000e-01 1.25520e-01
+ opls_654 HA 1 1.00800 0.146 A 2.42000e-01 1.25520e-01
+ opls_655 HA 1 1.00800 0.108 A 2.42000e-01 1.25520e-01
+ opls_656 HA 1 1.00800 0.140 A 2.42000e-01 1.25520e-01
+ opls_670 CT 6 12.01100 -0.168 A 3.50000e-01 2.76144e-01
+ opls_671 CT 6 12.01100 -0.108 A 3.50000e-01 2.76144e-01
+ opls_672 CT 6 12.01100 -0.189 A 3.50000e-01 2.76144e-01
+ opls_673 CT 6 12.01100 -0.129 A 3.50000e-01 2.76144e-01
+ opls_674 CT 6 12.01100 -0.169 A 3.50000e-01 2.76144e-01
+ opls_675 CT 6 12.01100 -0.109 A 3.50000e-01 2.76144e-01
+ opls_676 CT 6 12.01100 -0.138 A 3.50000e-01 2.76144e-01
+ opls_677 CT 6 12.01100 -0.078 A 3.50000e-01 2.76144e-01
+ opls_678 CT 6 12.01100 -0.025 A 3.50000e-01 2.76144e-01
+ opls_679 CT 6 12.01100 0.035 A 3.50000e-01 2.76144e-01
+ opls_680 CT 6 12.01100 -0.038 A 3.50000e-01 2.76144e-01
+ opls_681 CT 6 12.01100 0.022 A 3.50000e-01 2.76144e-01
+ opls_697 Ac3+ 89 227.0300 3.000 A 3.47300e-01 2.25936e-01
+ opls_698 Th4+ 90 232.0400 4.000 A 3.30000e-01 2.09200e-01
+ opls_699 Am3+ 95 243.0600 3.000 A 3.30000e-01 2.09200e-01
+ opls_700 C+ 6 12.01100 0.619 A 3.55000e-01 3.17984e-01
+ opls_701 CT 6 12.01100 -0.395 A 3.50000e-01 2.76144e-01
+ opls_702 HC 1 1.00800 0.174 A 2.50000e-01 1.25520e-01
+ opls_703 La3+ 57 138.9100 3.000 A 3.75000e-01 2.51040e-01
+ opls_704 Nd3+ 60 144.2400 3.000 A 3.47300e-01 2.25936e-01
+ opls_705 Eu3+ 63 151.9600 3.000 A 3.30000e-01 2.09200e-01
+ opls_706 Gd3+ 64 157.2500 3.000 A 3.30000e-01 2.09200e-01
+ opls_707 Yb3+ 70 173.0400 3.000 A 2.95000e-01 1.67360e-01
+ opls_708 CM 6 12.01100 -0.344 A 3.55000e-01 3.17984e-01
+ opls_709 Cl- 17 35.45300 -0.628 A 3.40000e-01 1.25520e+00
+ opls_710 HC 1 1.00800 0.200 A 2.42000e-01 1.25520e-01
+ opls_711 CY 6 12.01100 -0.120 A 3.50000e-01 2.76144e-01
+ opls_712 CY 6 12.01100 -0.060 A 3.50000e-01 2.76144e-01
+ opls_713 CY 6 12.01100 0.000 A 3.50000e-01 2.76144e-01
+ opls_714 CA 6 12.01100 -0.230 A 3.55000e-01 2.92880e-01
+ opls_715 HA 1 1.00800 0.030 A 2.42000e-01 1.25520e-01
+ opls_716 CA 6 12.01100 -0.099 A 3.55000e-01 2.92880e-01
+ opls_717 HA 1 1.00800 0.099 A 2.42000e-01 1.25520e-01
+ opls_718 CA 6 12.01100 0.220 A 3.55000e-01 2.92880e-01
+ opls_719 F 9 18.99840 -0.220 A 2.85000e-01 2.55224e-01
+ opls_720 CA 6 12.01100 0.130 A 3.55000e-01 2.92880e-01
+ opls_721 F 9 18.99840 -0.130 A 2.85000e-01 2.55224e-01
+ opls_722 Br 35 79.90400 -0.220 A 3.47000e-01 1.96648e+00
+ opls_724 CA 6 12.01100 0.150 A 3.55000e-01 2.92880e-01
+ opls_725 CT 6 12.01100 0.450 A 3.25000e-01 2.59408e-01
+ opls_726 F 9 18.99840 -0.200 A 2.94000e-01 2.55224e-01
+ opls_727 CA 6 12.01100 0.200 A 3.55000e-01 2.92880e-01
+ opls_728 F 9 18.99840 -0.200 A 2.85000e-01 2.55224e-01
+ opls_729 CA 6 12.01100 0.200 A 3.55000e-01 2.92880e-01
+ opls_730 Br 35 79.90400 -0.200 A 3.47000e-01 1.96648e+00
+ opls_731 CA 6 12.01100 0.100 A 3.55000e-01 2.92880e-01
+ opls_732 I 53 126.90450 -0.100 A 3.67000e-01 2.42672e+00
+ opls_733 CY 6 12.01100 0.055 A 3.50000e-01 2.76144e-01
+ opls_734 SH 16 32.06000 -0.220 A 3.55000e-01 1.04600e+00
+ opls_735 CA 6 12.01100 0.065 A 3.55000e-01 2.92880e-01
+ opls_736 CA 6 12.01100 0.013 A 3.55000e-01 2.92880e-01
+ opls_737 CA 6 12.01100 -0.106 A 3.55000e-01 2.92880e-01
+ opls_738 CA 6 12.01100 -0.090 A 3.55000e-01 2.92880e-01
+ opls_739 CA 6 12.01100 -0.119 A 3.55000e-01 2.92880e-01
+ opls_740 HA 1 1.00800 0.141 A 2.42000e-01 1.25520e-01
+ opls_741 HA 1 1.00800 0.129 A 2.42000e-01 1.25520e-01
+ opls_742 CA 6 12.01100 0.827 A 2.25000e-01 2.09200e-01
+ opls_743 N2 7 14.00670 -0.885 A 3.25000e-01 7.11280e-01
+ opls_744 H 1 1.00800 0.426 A 0.00000e+00 0.00000e+00
+ opls_745 H 1 1.00800 0.465 A 0.00000e+00 0.00000e+00
+ opls_746 HA 1 1.00800 0.119 A 2.42000e-01 1.25520e-01
+ opls_747 CT 6 12.01100 -0.020 A 3.50000e-01 2.76144e-01
+ opls_748 CT 6 12.01100 0.040 A 3.50000e-01 2.76144e-01
+ opls_749 NY 7 14.00670 -0.620 A 3.25000e-01 7.11280e-01
+ opls_750 NZ 7 14.00670 -0.785 A 3.25000e-01 7.11280e-01
+ opls_751 NY 7 14.00670 -0.785 A 3.25000e-01 7.11280e-01
+ opls_752 CA 6 12.01100 0.550 A 2.25000e-01 2.09200e-01
+ opls_753 NZ 7 14.00670 -0.560 A 3.20000e-01 7.11280e-01
+ opls_754 CZ 6 12.01100 0.460 A 3.30000e-01 2.76144e-01
+ opls_755 CT 6 12.01100 -0.080 A 3.30000e-01 2.76144e-01
+ opls_756 CT 6 12.01100 -0.020 A 3.30000e-01 2.76144e-01
+ opls_757 CT 6 12.01100 0.040 A 3.30000e-01 2.76144e-01
+ opls_758 CT 6 12.01100 0.100 A 3.30000e-01 2.76144e-01
+ opls_759 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
+ opls_760 NO 7 14.00670 0.540 A 3.25000e-01 5.02080e-01
+ opls_761 ON 8 15.99940 -0.370 A 2.96000e-01 7.11280e-01
+ opls_762 CT 6 12.01100 0.020 A 3.50000e-01 2.76144e-01
+ opls_763 HC 1 1.00800 0.060 A 2.50000e-01 6.27600e-02
+ opls_764 CT 6 12.01100 0.080 A 3.50000e-01 2.76144e-01
+ opls_765 CT 6 12.01100 0.140 A 3.50000e-01 2.76144e-01
+ opls_766 CT 6 12.01100 0.200 A 3.50000e-01 2.76144e-01
+ opls_767 NO 7 14.00670 0.650 A 3.25000e-01 5.02080e-01
+ opls_768 CA 6 12.01100 0.090 A 3.55000e-01 2.92880e-01
+ opls_771 O 8 15.99940 -0.500 A 2.96000e-01 8.78640e-01
+ opls_772 C 6 12.01100 0.860 A 3.75000e-01 4.39320e-01
+ opls_773 OS 8 15.99940 -0.450 A 3.00000e-01 7.11280e-01
+ opls_774 CT 6 12.01100 0.210 A 3.50000e-01 2.76144e-01
+ opls_775 CT 6 12.01100 0.160 A 3.50000e-01 2.76144e-01
+ opls_776 CT 6 12.01100 -0.100 A 3.50000e-01 2.76144e-01
+ opls_777 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 6.27600e-02
+ opls_779 HC 1 1.00800 0.060 A 2.42000e-01 6.27600e-02
+ opls_781 P+ 15 30.97376 0.968 A 3.74000e-01 8.36800e-01
+ opls_782 CT 6 12.01100 -0.508 A 3.50000e-01 2.76144e-01
+ opls_783 CT 6 12.01100 -0.008 A 3.50000e-01 2.76144e-01
+ opls_784 HC 1 1.00800 0.172 A 2.50000e-01 1.25520e-01
+ 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
+
+[ bonds ]
+; ai aj funct c0 c1 c2 c3
+ 1 2 1
+ 1 3 1
+ 1 4 1
+ 1 5 1
+ 5 6 1
+ 5 7 1
+ 5 13 1
+ 7 8 1
+ 7 9 1
+ 7 10 1
+ 10 11 1
+ 10 12 1
+ 13 14 1
+ 13 15 1
+ 15 16 1
+ 15 17 1
+ 17 18 1
+ 17 19 1
+ 17 29 1
+ 19 20 1
+ 19 21 1
+ 19 25 1
+ 21 22 1
+ 21 23 1
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+ 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/regtest/scripts/run b/regtest/scripts/run
index 3f9456899f81b022fe866c7d4864abb08930c019..33d70c7a3b624f63ee5b0edfdb24627ca40e76de 100755
--- a/regtest/scripts/run
+++ b/regtest/scripts/run
@@ -115,6 +115,16 @@ case "$type" in
make exe 1>out 2> err
$mpi $valgrind ./exe $arg >> out 2>> err
;;
+(plumed)
+ echo "Run plumed"
+if ((mpiprocs==0)) ; then
+ $mpi $valgrind plumed --no-mpi $arg > out 2> err
+else
+ $mpi $valgrind plumed $arg > out 2> err
+fi
+ echo "Done. Here is the error file:"
+ cat err
+ ;;
(*) echo "unknown test type" ; exit 1 ;;
esac
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/user-doc/bibliography.bib b/user-doc/bibliography.bib
index 5b5911dc3c73655ae3d1231c5e1396fe69a5cb20..9a335be6e5b13915c91b24f0aedf7798b5a758e4 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..4192adb379dc0a119b3ce07b56ef1e0071e246c7
--- /dev/null
+++ b/user-doc/tutorials/hrex.txt
@@ -0,0 +1,145 @@
+/**
+\page hrex Using Hamiltonian replica exchange with GROMACS
+
+If you patch GROMACS using this special PLUMED branch you should be able to perform
+Hamiltonian replica exchange with different topologies. This patch is modifying GROMACS
+much more than the original PLUMED patch, so: be even more careful!
+This implementation is very close to the one used to produce the data in this paper
+\cite bussi2013mp.
+
+\section multipletopologies Generate multiple topologies
+
+Use the plumed partial_tempering command line tool.
+
+\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 this version of PLUMED it should accept the -hrex option
+in mdrun. Please double check this (mdrun -h should list this possibility). Also
+notice that only the patch for gromacs 4.6.5 implementes hrex.
+First of all prepare separate topologies for each replicas using plumed partial_tempering
+tool as shown above. 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 checks:
+- 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
+
+Warnings:
+- Topologies should have the same number of atoms, same masses and same constraint topology
+- Acceptance is not computed correctly if rcoulomb!=rvdw.
+- 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