From e6298ec6fbd652c8b09a0f9ec6590667995ace80 Mon Sep 17 00:00:00 2001 From: Kurt Glaesmann Date: Wed, 26 Aug 2009 17:21:53 +0000 Subject: [PATCH] Update frg files to newest file format (add column of zeros) --- src/data/charmm_s/ALA.frg | 23 +++--- src/data/charmm_s/ALA_C.frg | 27 +++---- src/data/charmm_s/ALA_N.frg | 27 +++---- src/data/charmm_s/ARG.frg | 51 ++++++------ src/data/charmm_s/ARG_C.frg | 53 ++++++------- src/data/charmm_s/ARG_N.frg | 55 ++++++------- src/data/charmm_s/ASN.frg | 31 ++++---- src/data/charmm_s/ASN_C.frg | 33 ++++---- src/data/charmm_s/ASN_N.frg | 35 +++++---- src/data/charmm_s/ASP.frg | 27 +++---- src/data/charmm_s/ASP_C.frg | 29 +++---- src/data/charmm_s/ASP_N.frg | 31 ++++---- src/data/charmm_s/CO.frg | 7 +- src/data/charmm_s/CYS.frg | 27 +++---- src/data/charmm_s/CYS_C.frg | 27 +++---- src/data/charmm_s/CYS_N.frg | 29 +++---- src/data/charmm_s/CYX.frg | 25 +++--- src/data/charmm_s/CYX_C.frg | 25 +++--- src/data/charmm_s/CYX_N.frg | 27 +++---- src/data/charmm_s/DUM.frg | 5 +- src/data/charmm_s/GLN.frg | 37 ++++----- src/data/charmm_s/GLN_C.frg | 39 +++++----- src/data/charmm_s/GLN_N.frg | 41 +++++----- src/data/charmm_s/GLU.frg | 33 ++++---- src/data/charmm_s/GLU_C.frg | 35 +++++---- src/data/charmm_s/GLU_N.frg | 37 ++++----- src/data/charmm_s/GLY.frg | 17 ++-- src/data/charmm_s/GLY_C.frg | 19 ++--- src/data/charmm_s/GLY_N.frg | 21 ++--- src/data/charmm_s/HEME.frg | 149 ++++++++++++++++++------------------ src/data/charmm_s/HSD.frg | 37 ++++----- src/data/charmm_s/HSD_C.frg | 39 +++++----- src/data/charmm_s/HSD_N.frg | 41 +++++----- src/data/charmm_s/HSE.frg | 37 ++++----- src/data/charmm_s/HSE_C.frg | 39 +++++----- src/data/charmm_s/HSE_N.frg | 41 +++++----- src/data/charmm_s/HSP.frg | 39 +++++----- src/data/charmm_s/HSP_C.frg | 41 +++++----- src/data/charmm_s/HSP_N.frg | 43 ++++++----- src/data/charmm_s/ILE.frg | 41 +++++----- src/data/charmm_s/ILE_C.frg | 43 ++++++----- src/data/charmm_s/ILE_N.frg | 45 +++++------ src/data/charmm_s/LEU.frg | 41 +++++----- src/data/charmm_s/LEU_C.frg | 43 ++++++----- src/data/charmm_s/LEU_N.frg | 45 +++++------ src/data/charmm_s/LYS.frg | 47 ++++++------ src/data/charmm_s/LYS_C.frg | 49 ++++++------ src/data/charmm_s/LYS_N.frg | 51 ++++++------ src/data/charmm_s/MET.frg | 37 ++++----- src/data/charmm_s/MET_C.frg | 39 +++++----- src/data/charmm_s/MET_N.frg | 41 +++++----- src/data/charmm_s/O2.frg | 7 +- src/data/charmm_s/PHE.frg | 43 ++++++----- src/data/charmm_s/PHE_C.frg | 45 +++++------ src/data/charmm_s/PHE_N.frg | 47 ++++++------ src/data/charmm_s/PRO.frg | 31 ++++---- src/data/charmm_s/PRO_C.frg | 33 ++++---- src/data/charmm_s/PRO_N.frg | 35 +++++---- src/data/charmm_s/SER.frg | 25 +++--- src/data/charmm_s/SER_C.frg | 29 +++---- src/data/charmm_s/SER_N.frg | 29 +++---- src/data/charmm_s/THR.frg | 31 ++++---- src/data/charmm_s/THR_C.frg | 33 ++++---- src/data/charmm_s/THR_N.frg | 35 +++++---- src/data/charmm_s/TIP3.frg | 9 ++- src/data/charmm_s/TP3M.frg | 9 ++- src/data/charmm_s/TRP.frg | 51 ++++++------ src/data/charmm_s/TRP_C.frg | 53 ++++++------- src/data/charmm_s/TRP_N.frg | 55 ++++++------- src/data/charmm_s/TYR.frg | 45 +++++------ src/data/charmm_s/TYR_C.frg | 47 ++++++------ src/data/charmm_s/TYR_N.frg | 49 ++++++------ src/data/charmm_s/VAL.frg | 35 +++++---- src/data/charmm_s/VAL_C.frg | 37 ++++----- src/data/charmm_s/VAL_N.frg | 41 +++++----- src/data/charmm_s/ZN2.frg | 5 +- 76 files changed, 1418 insertions(+), 1342 deletions(-) diff --git a/src/data/charmm_s/ALA.frg b/src/data/charmm_s/ALA.frg index f636c76348..b3ddc7c737 100644 --- a/src/data/charmm_s/ALA.frg +++ b/src/data/charmm_s/ALA.frg @@ -1,15 +1,16 @@ $ALA - 10 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT3 0 0 2 1 -0.270000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 84HB HA 0 0 2 1 0.090000 0.000000 - 9 C C 2 1 3 1 0.510000 0.000000 - 10 O O 0 0 3 1 -0.510000 0.000000 + 10 1 1 0 +ALA + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT3 0 0 0 2 1 -0.270000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 84HB HA 0 0 0 2 1 0.090000 0.000000 + 9 C C 2 1 0 3 1 0.510000 0.000000 + 10 O O 0 0 0 3 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/ALA_C.frg b/src/data/charmm_s/ALA_C.frg index c9661999de..a5d7b23900 100644 --- a/src/data/charmm_s/ALA_C.frg +++ b/src/data/charmm_s/ALA_C.frg @@ -1,16 +1,17 @@ -$ALA_C - 11 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT3 0 0 2 1 -0.270000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 84HB HA 0 0 2 1 0.090000 0.000000 - 9 C CC 0 0 3 1 0.340000 0.000000 - 10 O OC 0 0 3 1 -0.670000 0.000000 - 11 OXT OC 0 0 3 1 -0.670000 0.000000 +$ALA_C + 11 1 1 0 +ALA_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT3 0 0 0 2 1 -0.270000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 84HB HA 0 0 0 2 1 0.090000 0.000000 + 9 C CC 0 0 0 3 1 0.340000 0.000000 + 10 O OC 0 0 0 3 1 -0.670000 0.000000 + 11 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/ALA_N.frg b/src/data/charmm_s/ALA_N.frg index 7e5d294210..925d0fa8a6 100644 --- a/src/data/charmm_s/ALA_N.frg +++ b/src/data/charmm_s/ALA_N.frg @@ -1,17 +1,18 @@ $ALA_N - 12 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT3 0 0 2 1 -0.270000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 104HB HA 0 0 2 1 0.090000 0.000000 - 11 C C 2 1 3 1 0.510000 0.000000 - 12 O O 0 0 3 1 -0.510000 0.000000 + 12 1 1 0 +ALA_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT3 0 0 0 2 1 -0.270000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 104HB HA 0 0 0 2 1 0.090000 0.000000 + 11 C C 2 1 0 3 1 0.510000 0.000000 + 12 O O 0 0 0 3 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/ARG.frg b/src/data/charmm_s/ARG.frg index 8baae89670..af1f1d2e6e 100644 --- a/src/data/charmm_s/ARG.frg +++ b/src/data/charmm_s/ARG.frg @@ -1,29 +1,30 @@ $ARG - 24 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 3 1 -0.180000 0.000000 - 92HG HA 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 3 1 0.090000 0.000000 - 11 CD CT2 0 0 4 1 0.200000 0.000000 - 122HD HA 0 0 4 1 0.090000 0.000000 - 133HD HA 0 0 4 1 0.090000 0.000000 - 14 NE NC2 0 0 4 1 -0.700000 0.000000 - 15 HE HC 0 0 4 1 0.440000 0.000000 - 16 CZ C 0 1 4 1 0.640000 0.000000 - 17 NH1 NC2 0 0 4 1 -0.800000 0.000000 - 182HH1 HC 0 0 4 1 0.460000 0.000000 - 193HH1 HC 0 0 4 1 0.460000 0.000000 - 20 NH2 NC2 0 0 4 1 -0.800000 0.000000 - 212HH2 HC 0 0 4 1 0.460000 0.000000 - 223HH2 HC 0 0 4 1 0.460000 0.000000 - 23 C C 2 1 5 1 0.510000 0.000000 - 24 O O 0 0 5 1 -0.510000 0.000000 + 24 1 1 0 +ARG + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 CD CT2 0 0 0 4 1 0.200000 0.000000 + 122HD HA 0 0 0 4 1 0.090000 0.000000 + 133HD HA 0 0 0 4 1 0.090000 0.000000 + 14 NE NC2 0 0 0 4 1 -0.700000 0.000000 + 15 HE HC 0 0 0 4 1 0.440000 0.000000 + 16 CZ C 0 1 0 4 1 0.640000 0.000000 + 17 NH1 NC2 0 0 0 4 1 -0.800000 0.000000 + 182HH1 HC 0 0 0 4 1 0.460000 0.000000 + 193HH1 HC 0 0 0 4 1 0.460000 0.000000 + 20 NH2 NC2 0 0 0 4 1 -0.800000 0.000000 + 212HH2 HC 0 0 0 4 1 0.460000 0.000000 + 223HH2 HC 0 0 0 4 1 0.460000 0.000000 + 23 C C 2 1 0 5 1 0.510000 0.000000 + 24 O O 0 0 0 5 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/ARG_C.frg b/src/data/charmm_s/ARG_C.frg index 21bb6b03ef..13b5c1c305 100644 --- a/src/data/charmm_s/ARG_C.frg +++ b/src/data/charmm_s/ARG_C.frg @@ -1,30 +1,31 @@ $ARG_C - 25 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 3 1 -0.180000 0.000000 - 92HG HA 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 3 1 0.090000 0.000000 - 11 CD CT2 0 0 4 1 0.200000 0.000000 - 122HD HA 0 0 4 1 0.090000 0.000000 - 133HD HA 0 0 4 1 0.090000 0.000000 - 14 NE NC2 0 0 4 1 -0.700000 0.000000 - 15 HE HC 0 0 4 1 0.440000 0.000000 - 16 CZ C 0 1 4 1 0.640000 0.000000 - 17 NH1 NC2 0 0 4 1 -0.800000 0.000000 - 182HH1 HC 0 0 4 1 0.460000 0.000000 - 193HH1 HC 0 0 4 1 0.460000 0.000000 - 20 NH2 NC2 0 0 4 1 -0.800000 0.000000 - 212HH2 HC 0 0 4 1 0.460000 0.000000 - 223HH2 HC 0 0 4 1 0.460000 0.000000 - 23 C CC 0 0 3 1 0.340000 0.000000 - 24 O OC 0 0 3 1 -0.670000 0.000000 - 25 OXT OC 0 0 3 1 -0.670000 0.000000 + 25 1 1 0 +ARG_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 CD CT2 0 0 0 4 1 0.200000 0.000000 + 122HD HA 0 0 0 4 1 0.090000 0.000000 + 133HD HA 0 0 0 4 1 0.090000 0.000000 + 14 NE NC2 0 0 0 4 1 -0.700000 0.000000 + 15 HE HC 0 0 0 4 1 0.440000 0.000000 + 16 CZ C 0 1 0 4 1 0.640000 0.000000 + 17 NH1 NC2 0 0 0 4 1 -0.800000 0.000000 + 182HH1 HC 0 0 0 4 1 0.460000 0.000000 + 193HH1 HC 0 0 0 4 1 0.460000 0.000000 + 20 NH2 NC2 0 0 0 4 1 -0.800000 0.000000 + 212HH2 HC 0 0 0 4 1 0.460000 0.000000 + 223HH2 HC 0 0 0 4 1 0.460000 0.000000 + 23 C CC 0 0 0 3 1 0.340000 0.000000 + 24 O OC 0 0 0 3 1 -0.670000 0.000000 + 25 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/ARG_N.frg b/src/data/charmm_s/ARG_N.frg index 1928d35ca2..3d2ef7c925 100644 --- a/src/data/charmm_s/ARG_N.frg +++ b/src/data/charmm_s/ARG_N.frg @@ -1,31 +1,32 @@ $ARG_N - 26 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 CG CT2 0 0 3 1 -0.180000 0.000000 - 112HG HA 0 0 3 1 0.090000 0.000000 - 123HG HA 0 0 3 1 0.090000 0.000000 - 13 CD CT2 0 0 4 1 0.200000 0.000000 - 142HD HA 0 0 4 1 0.090000 0.000000 - 153HD HA 0 0 4 1 0.090000 0.000000 - 16 NE NC2 0 0 4 1 -0.700000 0.000000 - 17 HE HC 0 0 4 1 0.440000 0.000000 - 18 CZ C 0 1 4 1 0.640000 0.000000 - 19 NH1 NC2 0 0 4 1 -0.800000 0.000000 - 202HH1 HC 0 0 4 1 0.460000 0.000000 - 213HH1 HC 0 0 4 1 0.460000 0.000000 - 22 NH2 NC2 0 0 4 1 -0.800000 0.000000 - 232HH2 HC 0 0 4 1 0.460000 0.000000 - 243HH2 HC 0 0 4 1 0.460000 0.000000 - 25 C C 2 1 5 1 0.510000 0.000000 - 26 O O 0 0 5 1 -0.510000 0.000000 + 26 1 1 0 +ARG_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CT2 0 0 0 3 1 -0.180000 0.000000 + 112HG HA 0 0 0 3 1 0.090000 0.000000 + 123HG HA 0 0 0 3 1 0.090000 0.000000 + 13 CD CT2 0 0 0 4 1 0.200000 0.000000 + 142HD HA 0 0 0 4 1 0.090000 0.000000 + 153HD HA 0 0 0 4 1 0.090000 0.000000 + 16 NE NC2 0 0 0 4 1 -0.700000 0.000000 + 17 HE HC 0 0 0 4 1 0.440000 0.000000 + 18 CZ C 0 1 0 4 1 0.640000 0.000000 + 19 NH1 NC2 0 0 0 4 1 -0.800000 0.000000 + 202HH1 HC 0 0 0 4 1 0.460000 0.000000 + 213HH1 HC 0 0 0 4 1 0.460000 0.000000 + 22 NH2 NC2 0 0 0 4 1 -0.800000 0.000000 + 232HH2 HC 0 0 0 4 1 0.460000 0.000000 + 243HH2 HC 0 0 0 4 1 0.460000 0.000000 + 25 C C 2 1 0 5 1 0.510000 0.000000 + 26 O O 0 0 0 5 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/ASN.frg b/src/data/charmm_s/ASN.frg index 9ba8be6ce7..9637d35b61 100644 --- a/src/data/charmm_s/ASN.frg +++ b/src/data/charmm_s/ASN.frg @@ -1,19 +1,20 @@ $ASN - 14 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CC 0 1 3 1 0.550000 0.000000 - 9 OD1 O 0 0 3 1 -0.550000 0.000000 - 10 ND2 NH2 0 1 4 1 -0.620000 0.000000 - 112HD2 H 0 0 4 1 0.320000 0.000000 - 123HD2 H 0 0 4 1 0.300000 0.000000 - 13 C C 2 1 5 1 0.510000 0.000000 - 14 O O 0 0 5 1 -0.510000 0.000000 + 14 1 1 0 +ASN + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CC 0 1 0 3 1 0.550000 0.000000 + 9 OD1 O 0 0 0 3 1 -0.550000 0.000000 + 10 ND2 NH2 0 1 0 4 1 -0.620000 0.000000 + 112HD2 H 0 0 0 4 1 0.320000 0.000000 + 123HD2 H 0 0 0 4 1 0.300000 0.000000 + 13 C C 2 1 0 5 1 0.510000 0.000000 + 14 O O 0 0 0 5 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/ASN_C.frg b/src/data/charmm_s/ASN_C.frg index 5814d57e25..5b0e87755f 100644 --- a/src/data/charmm_s/ASN_C.frg +++ b/src/data/charmm_s/ASN_C.frg @@ -1,20 +1,21 @@ $ASN_C - 15 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CC 0 1 3 1 0.550000 0.000000 - 9 OD1 O 0 0 3 1 -0.550000 0.000000 - 10 ND2 NH2 0 1 4 1 -0.620000 0.000000 - 112HD2 H 0 0 4 1 0.320000 0.000000 - 123HD2 H 0 0 4 1 0.300000 0.000000 - 13 C CC 0 0 3 1 0.340000 0.000000 - 14 O OC 0 0 3 1 -0.670000 0.000000 - 15 OXT OC 0 0 3 1 -0.670000 0.000000 + 15 1 1 0 +ASN_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CC 0 1 0 3 1 0.550000 0.000000 + 9 OD1 O 0 0 0 3 1 -0.550000 0.000000 + 10 ND2 NH2 0 1 0 4 1 -0.620000 0.000000 + 112HD2 H 0 0 0 4 1 0.320000 0.000000 + 123HD2 H 0 0 0 4 1 0.300000 0.000000 + 13 C CC 0 0 0 3 1 0.340000 0.000000 + 14 O OC 0 0 0 3 1 -0.670000 0.000000 + 15 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/ASN_N.frg b/src/data/charmm_s/ASN_N.frg index 52ad115f84..0911c3ab1d 100644 --- a/src/data/charmm_s/ASN_N.frg +++ b/src/data/charmm_s/ASN_N.frg @@ -1,21 +1,22 @@ $ASN_N - 16 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 CG CC 0 1 3 1 0.550000 0.000000 - 11 OD1 O 0 0 3 1 -0.550000 0.000000 - 12 ND2 NH2 0 1 4 1 -0.620000 0.000000 - 132HD2 H 0 0 4 1 0.320000 0.000000 - 143HD2 H 0 0 4 1 0.300000 0.000000 - 15 C C 2 1 5 1 0.510000 0.000000 - 16 O O 0 0 5 1 -0.510000 0.000000 + 16 1 1 0 +ASN_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CC 0 1 0 3 1 0.550000 0.000000 + 11 OD1 O 0 0 0 3 1 -0.550000 0.000000 + 12 ND2 NH2 0 1 0 4 1 -0.620000 0.000000 + 132HD2 H 0 0 0 4 1 0.320000 0.000000 + 143HD2 H 0 0 0 4 1 0.300000 0.000000 + 15 C C 2 1 0 5 1 0.510000 0.000000 + 16 O O 0 0 0 5 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/ASP.frg b/src/data/charmm_s/ASP.frg index a7608a5ae7..82c212de77 100644 --- a/src/data/charmm_s/ASP.frg +++ b/src/data/charmm_s/ASP.frg @@ -1,17 +1,18 @@ $ASP - 12 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.280000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CC 0 0 2 1 0.620000 0.000000 - 9 OD1 OC 0 1 2 1 -0.760000 0.000000 - 10 OD2 OC 0 0 2 1 -0.760000 0.000000 - 11 C C 2 1 3 1 0.510000 0.000000 - 12 O O 0 0 3 1 -0.510000 0.000000 + 12 1 1 0 +ASP + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.280000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CC 0 0 0 2 1 0.620000 0.000000 + 9 OD1 OC 0 1 0 2 1 -0.760000 0.000000 + 10 OD2 OC 0 0 0 2 1 -0.760000 0.000000 + 11 C C 2 1 0 3 1 0.510000 0.000000 + 12 O O 0 0 0 3 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/ASP_C.frg b/src/data/charmm_s/ASP_C.frg index 2af02a54d0..de60971a94 100644 --- a/src/data/charmm_s/ASP_C.frg +++ b/src/data/charmm_s/ASP_C.frg @@ -1,18 +1,19 @@ $ASP_C - 13 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.280000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CC 0 0 2 1 0.620000 0.000000 - 9 OD1 OC 0 1 2 1 -0.760000 0.000000 - 10 OD2 OC 0 0 2 1 -0.760000 0.000000 - 11 C CC 0 0 3 1 0.340000 0.000000 - 12 O OC 0 0 3 1 -0.670000 0.000000 - 13 OXT OC 0 0 3 1 -0.670000 0.000000 + 13 1 1 0 +ASP_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.280000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CC 0 0 0 2 1 0.620000 0.000000 + 9 OD1 OC 0 1 0 2 1 -0.760000 0.000000 + 10 OD2 OC 0 0 0 2 1 -0.760000 0.000000 + 11 C CC 0 0 0 3 1 0.340000 0.000000 + 12 O OC 0 0 0 3 1 -0.670000 0.000000 + 13 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/ASP_N.frg b/src/data/charmm_s/ASP_N.frg index d934391ba5..fdbe71cb41 100644 --- a/src/data/charmm_s/ASP_N.frg +++ b/src/data/charmm_s/ASP_N.frg @@ -1,19 +1,20 @@ $ASP_N - 14 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 2 1 -0.280000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 CG CC 0 0 2 1 0.620000 0.000000 - 11 OD1 OC 0 1 2 1 -0.760000 0.000000 - 12 OD2 OC 0 0 2 1 -0.760000 0.000000 - 13 C C 2 1 3 1 0.510000 0.000000 - 14 O O 0 0 3 1 -0.510000 0.000000 + 14 1 1 0 +ASP_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.280000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CC 0 0 0 2 1 0.620000 0.000000 + 11 OD1 OC 0 1 0 2 1 -0.760000 0.000000 + 12 OD2 OC 0 0 0 2 1 -0.760000 0.000000 + 13 C C 2 1 0 3 1 0.510000 0.000000 + 14 O O 0 0 0 3 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/CO.frg b/src/data/charmm_s/CO.frg index b4e00a1529..731d469024 100644 --- a/src/data/charmm_s/CO.frg +++ b/src/data/charmm_s/CO.frg @@ -1,4 +1,5 @@ $CO - 2 - 1 C CM 0 0 1 1 0.020000 0.000000 - 2 O OM 0 0 1 1 -0.020000 0.000000 + 2 1 1 0 +CO + 1 C CM 0 0 0 1 1 0.020000 0.000000 + 2 O OM 0 0 0 1 1 -0.020000 0.000000 diff --git a/src/data/charmm_s/CYS.frg b/src/data/charmm_s/CYS.frg index 45926f3bc3..68c6f48b8a 100644 --- a/src/data/charmm_s/CYS.frg +++ b/src/data/charmm_s/CYS.frg @@ -1,16 +1,17 @@ -$CYSH - 11 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.110000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 SG S 0 0 2 1 -0.230000 0.000000 - 9 HG HS 0 0 2 1 0.160000 0.000000 - 10 C C 2 1 3 1 0.510000 0.000000 - 11 O O 0 0 3 1 -0.510000 0.000000 +$CYS + 11 1 1 0 +CYS + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.110000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 SG S 0 0 0 2 1 -0.230000 0.000000 + 9 HG HS 0 0 0 2 1 0.160000 0.000000 + 10 C C 2 1 0 3 1 0.510000 0.000000 + 11 O O 0 0 0 3 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/CYS_C.frg b/src/data/charmm_s/CYS_C.frg index 98841eb569..1f5b510294 100644 --- a/src/data/charmm_s/CYS_C.frg +++ b/src/data/charmm_s/CYS_C.frg @@ -1,17 +1,18 @@ $CYSH_C - 12 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.110000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 SG S 0 0 2 1 -0.230000 0.000000 - 9 HG HS 0 0 2 1 0.160000 0.000000 - 10 C CC 0 0 3 1 0.340000 0.000000 - 11 O OC 0 0 3 1 -0.670000 0.000000 - 12 OXT OC 0 0 3 1 -0.670000 0.000000 + 12 1 1 0 +CYSH_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.110000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 SG S 0 0 0 2 1 -0.230000 0.000000 + 9 HG HS 0 0 0 2 1 0.160000 0.000000 + 10 C CC 0 0 0 3 1 0.340000 0.000000 + 11 O OC 0 0 0 3 1 -0.670000 0.000000 + 12 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/CYS_N.frg b/src/data/charmm_s/CYS_N.frg index 8ea2418f82..4f1305f35f 100644 --- a/src/data/charmm_s/CYS_N.frg +++ b/src/data/charmm_s/CYS_N.frg @@ -1,18 +1,19 @@ $CYSH_N - 13 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 2 1 -0.110000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 SG S 0 0 2 1 -0.230000 0.000000 - 11 HG HS 0 0 2 1 0.160000 0.000000 - 12 C C 2 1 3 1 0.510000 0.000000 - 13 O O 0 0 3 1 -0.510000 0.000000 + 13 1 1 0 +CYSH_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.110000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 SG S 0 0 0 2 1 -0.230000 0.000000 + 11 HG HS 0 0 0 2 1 0.160000 0.000000 + 12 C C 2 1 0 3 1 0.510000 0.000000 + 13 O O 0 0 0 3 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/CYX.frg b/src/data/charmm_s/CYX.frg index 70fdb04d6b..2ce2f66ba8 100644 --- a/src/data/charmm_s/CYX.frg +++ b/src/data/charmm_s/CYX.frg @@ -1,15 +1,16 @@ -$CYS - 10 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.100000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 SG S 3 0 2 1 -0.080000 0.000000 - 9 C C 2 1 3 1 0.510000 0.000000 - 10 O O 0 0 3 1 -0.510000 0.000000 +$CYX + 10 1 1 0 +CYX + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.100000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 SG SM 3 0 0 2 1 -0.080000 0.000000 + 9 C C 2 1 0 3 1 0.510000 0.000000 + 10 O O 0 0 0 3 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/CYX_C.frg b/src/data/charmm_s/CYX_C.frg index e01ce1ed1f..e8bac7ff1e 100644 --- a/src/data/charmm_s/CYX_C.frg +++ b/src/data/charmm_s/CYX_C.frg @@ -1,16 +1,17 @@ $CYS_C - 11 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.100000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 SG S 3 0 2 1 -0.080000 0.000000 - 9 C CC 0 0 3 1 0.340000 0.000000 - 10 O OC 0 0 3 1 -0.670000 0.000000 - 11 OXT OC 0 0 3 1 -0.670000 0.000000 + 11 1 1 0 +CYS_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.100000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 SG S 3 0 0 2 1 -0.080000 0.000000 + 9 C CC 0 0 0 3 1 0.340000 0.000000 + 10 O OC 0 0 0 3 1 -0.670000 0.000000 + 11 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/CYX_N.frg b/src/data/charmm_s/CYX_N.frg index 8862852c7d..ee795510c2 100644 --- a/src/data/charmm_s/CYX_N.frg +++ b/src/data/charmm_s/CYX_N.frg @@ -1,17 +1,18 @@ $CYS_N - 12 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 2 1 -0.100000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 SG S 3 0 2 1 -0.080000 0.000000 - 11 C C 2 1 3 1 0.510000 0.000000 - 12 O O 0 0 3 1 -0.510000 0.000000 + 12 1 1 0 +CYS_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.100000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 SG S 3 0 0 2 1 -0.080000 0.000000 + 11 C C 2 1 0 3 1 0.510000 0.000000 + 12 O O 0 0 0 3 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/DUM.frg b/src/data/charmm_s/DUM.frg index 9ab3a69143..c0f49bc470 100644 --- a/src/data/charmm_s/DUM.frg +++ b/src/data/charmm_s/DUM.frg @@ -1,3 +1,4 @@ $DUM - 1 - 1 DUM DUM 0 0 1 1 0.000000 0.000000 + 1 1 1 0 +DUM + 1 DUM DUM 0 0 0 1 1 0.000000 0.000000 diff --git a/src/data/charmm_s/GLN.frg b/src/data/charmm_s/GLN.frg index f93ec6576c..6b9a05031e 100644 --- a/src/data/charmm_s/GLN.frg +++ b/src/data/charmm_s/GLN.frg @@ -1,22 +1,23 @@ $GLN - 17 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 3 1 -0.180000 0.000000 - 92HG HA 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 3 1 0.090000 0.000000 - 11 CD CC 0 1 4 1 0.550000 0.000000 - 12 OE1 O 0 0 4 1 -0.550000 0.000000 - 13 NE2 NH2 0 1 5 1 -0.620000 0.000000 - 142HE2 H 0 0 5 1 0.320000 0.000000 - 153HE2 H 0 0 5 1 0.300000 0.000000 - 16 C C 2 1 6 1 0.510000 0.000000 - 17 O O 0 0 6 1 -0.510000 0.000000 + 17 1 1 0 +GLN + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 CD CC 0 1 0 4 1 0.550000 0.000000 + 12 OE1 O 0 0 0 4 1 -0.550000 0.000000 + 13 NE2 NH2 0 1 0 5 1 -0.620000 0.000000 + 142HE2 H 0 0 0 5 1 0.320000 0.000000 + 153HE2 H 0 0 0 5 1 0.300000 0.000000 + 16 C C 2 1 0 6 1 0.510000 0.000000 + 17 O O 0 0 0 6 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/GLN_C.frg b/src/data/charmm_s/GLN_C.frg index 1965edcd49..47a6d8166d 100644 --- a/src/data/charmm_s/GLN_C.frg +++ b/src/data/charmm_s/GLN_C.frg @@ -1,23 +1,24 @@ $GLN_C - 19 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 3 1 -0.180000 0.000000 - 92HG HA 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 3 1 0.090000 0.000000 - 11 CD CC 0 1 4 1 0.550000 0.000000 - 12 OE1 O 0 0 4 1 -0.550000 0.000000 - 13 NE2 NH2 0 1 5 1 -0.620000 0.000000 - 142HE2 H 0 0 5 1 0.320000 0.000000 - 153HE2 H 0 0 5 1 0.300000 0.000000 - 16 C CC 0 0 3 1 0.340000 0.000000 - 17 O OC 0 0 3 1 -0.670000 0.000000 - 18 OXT OC 0 0 3 1 -0.670000 0.000000 + 19 1 1 0 +GLN_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 CD CC 0 1 0 4 1 0.550000 0.000000 + 12 OE1 O 0 0 0 4 1 -0.550000 0.000000 + 13 NE2 NH2 0 1 0 5 1 -0.620000 0.000000 + 142HE2 H 0 0 0 5 1 0.320000 0.000000 + 153HE2 H 0 0 0 5 1 0.300000 0.000000 + 16 C CC 0 0 0 3 1 0.340000 0.000000 + 17 O OC 0 0 0 3 1 -0.670000 0.000000 + 18 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/GLN_N.frg b/src/data/charmm_s/GLN_N.frg index 777b7f8966..43d6720d58 100644 --- a/src/data/charmm_s/GLN_N.frg +++ b/src/data/charmm_s/GLN_N.frg @@ -1,24 +1,25 @@ $GLN_N - 19 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 CG CT2 0 0 3 1 -0.180000 0.000000 - 112HG HA 0 0 3 1 0.090000 0.000000 - 123HG HA 0 0 3 1 0.090000 0.000000 - 13 CD CC 0 1 4 1 0.550000 0.000000 - 14 OE1 O 0 0 4 1 -0.550000 0.000000 - 15 NE2 NH2 0 1 5 1 -0.620000 0.000000 - 162HE2 H 0 0 5 1 0.320000 0.000000 - 173HE2 H 0 0 5 1 0.300000 0.000000 - 18 C C 2 1 6 1 0.510000 0.000000 - 19 O O 0 0 6 1 -0.510000 0.000000 + 19 1 1 0 +GLN_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CT2 0 0 0 3 1 -0.180000 0.000000 + 112HG HA 0 0 0 3 1 0.090000 0.000000 + 123HG HA 0 0 0 3 1 0.090000 0.000000 + 13 CD CC 0 1 0 4 1 0.550000 0.000000 + 14 OE1 O 0 0 0 4 1 -0.550000 0.000000 + 15 NE2 NH2 0 1 0 5 1 -0.620000 0.000000 + 162HE2 H 0 0 0 5 1 0.320000 0.000000 + 173HE2 H 0 0 0 5 1 0.300000 0.000000 + 18 C C 2 1 0 6 1 0.510000 0.000000 + 19 O O 0 0 0 6 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/GLU.frg b/src/data/charmm_s/GLU.frg index 8c6660beec..9184b1f016 100644 --- a/src/data/charmm_s/GLU.frg +++ b/src/data/charmm_s/GLU.frg @@ -1,20 +1,21 @@ $GLU - 15 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 3 1 -0.280000 0.000000 - 92HG HA 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 3 1 0.090000 0.000000 - 11 CD CC 0 0 3 1 0.620000 0.000000 - 12 OE1 OC 0 1 3 1 -0.760000 0.000000 - 13 OE2 OC 0 0 3 1 -0.760000 0.000000 - 14 C C 2 1 4 1 0.510000 0.000000 - 15 O O 0 0 4 1 -0.510000 0.000000 + 15 1 1 0 +GLU + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.280000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 CD CC 0 0 0 3 1 0.620000 0.000000 + 12 OE1 OC 0 1 0 3 1 -0.760000 0.000000 + 13 OE2 OC 0 0 0 3 1 -0.760000 0.000000 + 14 C C 2 1 0 4 1 0.510000 0.000000 + 15 O O 0 0 0 4 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/GLU_C.frg b/src/data/charmm_s/GLU_C.frg index d8ccf67207..ba6d3c0055 100644 --- a/src/data/charmm_s/GLU_C.frg +++ b/src/data/charmm_s/GLU_C.frg @@ -1,21 +1,22 @@ $GLU_C - 16 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 3 1 -0.280000 0.000000 - 92HG HA 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 3 1 0.090000 0.000000 - 11 CD CC 0 0 3 1 0.620000 0.000000 - 12 OE1 OC 0 1 3 1 -0.760000 0.000000 - 13 OE2 OC 0 0 3 1 -0.760000 0.000000 - 14 C CC 0 0 3 1 0.340000 0.000000 - 15 O OC 0 0 3 1 -0.670000 0.000000 - 16 OXT OC 0 0 3 1 -0.670000 0.000000 + 16 1 1 0 +GLU_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.280000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 CD CC 0 0 0 3 1 0.620000 0.000000 + 12 OE1 OC 0 1 0 3 1 -0.760000 0.000000 + 13 OE2 OC 0 0 0 3 1 -0.760000 0.000000 + 14 C CC 0 0 0 3 1 0.340000 0.000000 + 15 O OC 0 0 0 3 1 -0.670000 0.000000 + 16 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/GLU_N.frg b/src/data/charmm_s/GLU_N.frg index db3db12816..6d8fb0d5f6 100644 --- a/src/data/charmm_s/GLU_N.frg +++ b/src/data/charmm_s/GLU_N.frg @@ -1,22 +1,23 @@ $GLU_N - 17 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 CG CT2 0 0 3 1 -0.280000 0.000000 - 112HG HA 0 0 3 1 0.090000 0.000000 - 123HG HA 0 0 3 1 0.090000 0.000000 - 13 CD CC 0 0 3 1 0.620000 0.000000 - 14 OE1 OC 0 1 3 1 -0.760000 0.000000 - 15 OE2 OC 0 0 3 1 -0.760000 0.000000 - 16 C C 2 1 4 1 0.510000 0.000000 - 17 O O 0 0 4 1 -0.510000 0.000000 + 17 1 1 0 +GLU_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CT2 0 0 0 3 1 -0.280000 0.000000 + 112HG HA 0 0 0 3 1 0.090000 0.000000 + 123HG HA 0 0 0 3 1 0.090000 0.000000 + 13 CD CC 0 0 0 3 1 0.620000 0.000000 + 14 OE1 OC 0 1 0 3 1 -0.760000 0.000000 + 15 OE2 OC 0 0 0 3 1 -0.760000 0.000000 + 16 C C 2 1 0 4 1 0.510000 0.000000 + 17 O O 0 0 0 4 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/GLY.frg b/src/data/charmm_s/GLY.frg index db0313b56c..f6c2fe0ce2 100644 --- a/src/data/charmm_s/GLY.frg +++ b/src/data/charmm_s/GLY.frg @@ -1,12 +1,13 @@ $GLY - 7 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT2 0 0 1 1 -0.020000 0.000000 - 42HA HB 0 0 1 1 0.090000 0.000000 - 53HA HB 0 0 1 1 0.090000 0.000000 - 6 C C 2 1 2 1 0.510000 0.000000 - 7 O O 0 0 2 1 -0.510000 0.000000 + 7 1 1 0 +GLY + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT2 0 0 0 1 1 -0.020000 0.000000 + 42HA HB 0 0 0 1 1 0.090000 0.000000 + 53HA HB 0 0 0 1 1 0.090000 0.000000 + 6 C C 2 1 0 2 1 0.510000 0.000000 + 7 O O 0 0 0 2 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/GLY_C.frg b/src/data/charmm_s/GLY_C.frg index e04c681f56..3894d8560e 100644 --- a/src/data/charmm_s/GLY_C.frg +++ b/src/data/charmm_s/GLY_C.frg @@ -1,13 +1,14 @@ $GLY_C - 8 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT2 0 0 1 1 -0.020000 0.000000 - 42HA HB 0 0 1 1 0.090000 0.000000 - 53HA HB 0 0 1 1 0.090000 0.000000 - 6 C CC 0 0 3 1 0.340000 0.000000 - 7 O OC 0 0 3 1 -0.670000 0.000000 - 8 OXT OC 0 0 3 1 -0.670000 0.000000 + 8 1 1 0 +GLY_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT2 0 0 0 1 1 -0.020000 0.000000 + 42HA HB 0 0 0 1 1 0.090000 0.000000 + 53HA HB 0 0 0 1 1 0.090000 0.000000 + 6 C CC 0 0 0 3 1 0.340000 0.000000 + 7 O OC 0 0 0 3 1 -0.670000 0.000000 + 8 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/GLY_N.frg b/src/data/charmm_s/GLY_N.frg index 06ffa033fc..11b4a33f8c 100644 --- a/src/data/charmm_s/GLY_N.frg +++ b/src/data/charmm_s/GLY_N.frg @@ -1,14 +1,15 @@ $GLY_N - 9 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT2 0 0 1 1 0.130000 0.000000 - 62HA HB 0 0 1 1 0.090000 0.000000 - 73HA HB 0 0 1 1 0.090000 0.000000 - 8 C C 2 1 2 1 0.510000 0.000000 - 9 O O 0 0 2 1 -0.510000 0.000000 + 9 1 1 0 +GLY_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT2 0 0 0 1 1 0.130000 0.000000 + 62HA HB 0 0 0 1 1 0.090000 0.000000 + 73HA HB 0 0 0 1 1 0.090000 0.000000 + 8 C C 2 1 0 2 1 0.510000 0.000000 + 9 O O 0 0 0 2 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/HEME.frg b/src/data/charmm_s/HEME.frg index 16ede487ec..d8ac3c1dba 100644 --- a/src/data/charmm_s/HEME.frg +++ b/src/data/charmm_s/HEME.frg @@ -1,78 +1,79 @@ $HEME - 73 - 1FE FE 0 0 1 1 0.240000 0.000000 - 2 NA NPH 0 1 1 1 -0.180000 0.000000 - 3 NB NPH 0 1 1 1 -0.180000 0.000000 - 4 NC NPH 0 1 1 1 -0.180000 0.000000 - 5 ND NPH 0 1 1 1 -0.180000 0.000000 - 6 C1A CPA 0 1 1 1 0.120000 0.000000 - 7 C2A CPB 0 1 1 1 -0.060000 0.000000 - 8 C3A CPB 0 1 1 1 -0.060000 0.000000 - 9 C4A CPA 0 1 1 1 0.120000 0.000000 - 10 C1B CPA 0 1 1 1 0.120000 0.000000 - 11 C2B CPB 0 1 1 1 -0.060000 0.000000 - 12 C3B CPB 0 1 1 1 -0.060000 0.000000 - 13 C4B CPA 0 1 1 1 0.120000 0.000000 - 14 C1C CPA 0 1 1 1 0.120000 0.000000 - 15 C2C CPB 0 1 1 1 -0.060000 0.000000 - 16 C3C CPB 0 1 1 1 -0.060000 0.000000 - 17 C4C CPA 0 1 1 1 0.120000 0.000000 - 18 C1D CPA 0 1 1 1 0.120000 0.000000 - 19 C2D CPB 0 1 1 1 -0.060000 0.000000 - 20 C3D CPB 0 1 1 1 -0.060000 0.000000 - 21 C4D CPA 0 1 1 1 0.120000 0.000000 - 22 CHA CPM 0 1 2 1 -0.100000 0.000000 - 23 HA HA 0 0 2 1 0.100000 0.000000 - 24 CHB CPM 0 1 3 1 -0.100000 0.000000 - 25 HB HA 0 0 3 1 0.100000 0.000000 - 26 CHC CPM 0 1 4 1 -0.100000 0.000000 - 27 HC HA 0 0 4 1 0.100000 0.000000 - 28 CHD CPM 0 1 5 1 -0.100000 0.000000 - 29 HD HA 0 0 5 1 0.100000 0.000000 - 30 CMA CT3 0 0 6 1 -0.270000 0.000000 - 312HMA HA 0 0 6 1 0.090000 0.000000 - 323HMA HA 0 0 6 1 0.090000 0.000000 - 334HMA HA 0 0 6 1 0.090000 0.000000 - 34 CAA CT2 0 0 7 1 -0.180000 0.000000 - 352HAA HA 0 0 7 1 0.090000 0.000000 - 363HAA HA 0 0 7 1 0.090000 0.000000 - 37 CBA CT2 0 0 8 1 -0.280000 0.000000 - 382HBA HA 0 0 8 1 0.090000 0.000000 - 393HBA HA 0 0 8 1 0.090000 0.000000 - 40 CGA CC 0 0 8 1 0.620000 0.000000 - 41 O1A OC 0 1 8 1 -0.760000 0.000000 - 42 O2A OC 0 0 8 1 -0.760000 0.000000 - 43 CMB CT3 0 0 9 1 -0.270000 0.000000 - 442HMB HA 0 0 9 1 0.090000 0.000000 - 453HMB HA 0 0 9 1 0.090000 0.000000 - 464HMB HA 0 0 9 1 0.090000 0.000000 - 47 CAB C 0 1 10 1 -0.200000 0.000000 - 48 HAB HA 0 1 10 1 0.200000 0.000000 - 49 CBB C 0 0 11 1 -0.200000 0.000000 - 502HBB HA 0 0 11 1 0.100000 0.000000 - 513HBB HA 0 0 11 1 0.100000 0.000000 - 52 CMC CT3 0 0 12 1 -0.270000 0.000000 - 532HMC HA 0 0 12 1 0.090000 0.000000 - 543HMC HA 0 0 12 1 0.090000 0.000000 - 554HMC HA 0 0 12 1 0.090000 0.000000 - 56 CAC C 0 1 13 1 -0.200000 0.000000 - 57 HAC HA 0 1 13 1 0.200000 0.000000 - 58 CBC C 0 0 14 1 -0.200000 0.000000 - 592HBC HA 0 0 14 1 0.100000 0.000000 - 603HBC HA 0 0 14 1 0.100000 0.000000 - 61 CMD CT3 0 0 15 1 -0.270000 0.000000 - 622HMD HA 0 0 15 1 0.090000 0.000000 - 633HMD HA 0 0 15 1 0.090000 0.000000 - 644HMD HA 0 0 15 1 0.090000 0.000000 - 65 CAD CT2 0 0 16 1 -0.180000 0.000000 - 662HAD HA 0 0 16 1 0.090000 0.000000 - 673HAD HA 0 0 16 1 0.090000 0.000000 - 68 CBD CT2 0 0 17 1 -0.280000 0.000000 - 692HBD HA 0 0 17 1 0.090000 0.000000 - 703HBD HA 0 0 17 1 0.090000 0.000000 - 71 CGD CC 0 0 17 1 0.620000 0.000000 - 72 O1D OC 0 1 17 1 -0.760000 0.000000 - 73 O2D OC 0 0 17 1 -0.760000 0.000000 + 73 1 1 0 +HEME + 1FE FE 0 0 0 1 1 0.240000 0.000000 + 2 NA NPH 0 1 0 1 1 -0.180000 0.000000 + 3 NB NPH 0 1 0 1 1 -0.180000 0.000000 + 4 NC NPH 0 1 0 1 1 -0.180000 0.000000 + 5 ND NPH 0 1 0 1 1 -0.180000 0.000000 + 6 C1A CPA 0 1 0 1 1 0.120000 0.000000 + 7 C2A CPB 0 1 0 1 1 -0.060000 0.000000 + 8 C3A CPB 0 1 0 1 1 -0.060000 0.000000 + 9 C4A CPA 0 1 0 1 1 0.120000 0.000000 + 10 C1B CPA 0 1 0 1 1 0.120000 0.000000 + 11 C2B CPB 0 1 0 1 1 -0.060000 0.000000 + 12 C3B CPB 0 1 0 1 1 -0.060000 0.000000 + 13 C4B CPA 0 1 0 1 1 0.120000 0.000000 + 14 C1C CPA 0 1 0 1 1 0.120000 0.000000 + 15 C2C CPB 0 1 0 1 1 -0.060000 0.000000 + 16 C3C CPB 0 1 0 1 1 -0.060000 0.000000 + 17 C4C CPA 0 1 0 1 1 0.120000 0.000000 + 18 C1D CPA 0 1 0 1 1 0.120000 0.000000 + 19 C2D CPB 0 1 0 1 1 -0.060000 0.000000 + 20 C3D CPB 0 1 0 1 1 -0.060000 0.000000 + 21 C4D CPA 0 1 0 1 1 0.120000 0.000000 + 22 CHA CPM 0 1 0 2 1 -0.100000 0.000000 + 23 HA HA 0 0 0 2 1 0.100000 0.000000 + 24 CHB CPM 0 1 0 3 1 -0.100000 0.000000 + 25 HB HA 0 0 0 3 1 0.100000 0.000000 + 26 CHC CPM 0 1 0 4 1 -0.100000 0.000000 + 27 HC HA 0 0 0 4 1 0.100000 0.000000 + 28 CHD CPM 0 1 0 5 1 -0.100000 0.000000 + 29 HD HA 0 0 0 5 1 0.100000 0.000000 + 30 CMA CT3 0 0 0 6 1 -0.270000 0.000000 + 312HMA HA 0 0 0 6 1 0.090000 0.000000 + 323HMA HA 0 0 0 6 1 0.090000 0.000000 + 334HMA HA 0 0 0 6 1 0.090000 0.000000 + 34 CAA CT2 0 0 0 7 1 -0.180000 0.000000 + 352HAA HA 0 0 0 7 1 0.090000 0.000000 + 363HAA HA 0 0 0 7 1 0.090000 0.000000 + 37 CBA CT2 0 0 0 8 1 -0.280000 0.000000 + 382HBA HA 0 0 0 8 1 0.090000 0.000000 + 393HBA HA 0 0 0 8 1 0.090000 0.000000 + 40 CGA CC 0 0 0 8 1 0.620000 0.000000 + 41 O1A OC 0 1 0 8 1 -0.760000 0.000000 + 42 O2A OC 0 0 0 8 1 -0.760000 0.000000 + 43 CMB CT3 0 0 0 9 1 -0.270000 0.000000 + 442HMB HA 0 0 0 9 1 0.090000 0.000000 + 453HMB HA 0 0 0 9 1 0.090000 0.000000 + 464HMB HA 0 0 0 9 1 0.090000 0.000000 + 47 CAB C 0 1 0 10 1 -0.200000 0.000000 + 48 HAB HA 0 1 0 10 1 0.200000 0.000000 + 49 CBB C 0 0 0 11 1 -0.200000 0.000000 + 502HBB HA 0 0 0 11 1 0.100000 0.000000 + 513HBB HA 0 0 0 11 1 0.100000 0.000000 + 52 CMC CT3 0 0 0 12 1 -0.270000 0.000000 + 532HMC HA 0 0 0 12 1 0.090000 0.000000 + 543HMC HA 0 0 0 12 1 0.090000 0.000000 + 554HMC HA 0 0 0 12 1 0.090000 0.000000 + 56 CAC C 0 1 0 13 1 -0.200000 0.000000 + 57 HAC HA 0 1 0 13 1 0.200000 0.000000 + 58 CBC C 0 0 0 14 1 -0.200000 0.000000 + 592HBC HA 0 0 0 14 1 0.100000 0.000000 + 603HBC HA 0 0 0 14 1 0.100000 0.000000 + 61 CMD CT3 0 0 0 15 1 -0.270000 0.000000 + 622HMD HA 0 0 0 15 1 0.090000 0.000000 + 633HMD HA 0 0 0 15 1 0.090000 0.000000 + 644HMD HA 0 0 0 15 1 0.090000 0.000000 + 65 CAD CT2 0 0 0 16 1 -0.180000 0.000000 + 662HAD HA 0 0 0 16 1 0.090000 0.000000 + 673HAD HA 0 0 0 16 1 0.090000 0.000000 + 68 CBD CT2 0 0 0 17 1 -0.280000 0.000000 + 692HBD HA 0 0 0 17 1 0.090000 0.000000 + 703HBD HA 0 0 0 17 1 0.090000 0.000000 + 71 CGD CC 0 0 0 17 1 0.620000 0.000000 + 72 O1D OC 0 1 0 17 1 -0.760000 0.000000 + 73 O2D OC 0 0 0 17 1 -0.760000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/HSD.frg b/src/data/charmm_s/HSD.frg index 3e685e6b35..b6cc3824f5 100644 --- a/src/data/charmm_s/HSD.frg +++ b/src/data/charmm_s/HSD.frg @@ -1,22 +1,23 @@ $HSD - 17 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 ND1 NR1 0 1 2 1 -0.360000 0.000000 - 6 HD1 H 0 0 2 1 0.320000 0.000000 - 7 CG CPH1 0 0 2 1 -0.050000 0.000000 - 8 CB CT2 0 0 2 1 -0.090000 0.000000 - 92HB HA 0 0 2 1 0.090000 0.000000 - 103HB HA 0 0 2 1 0.090000 0.000000 - 11 NE2 NR2 0 0 3 1 -0.700000 0.000000 - 12 CD2 CPH1 0 1 3 1 0.220000 0.000000 - 13 HD2 HR3 0 0 3 1 0.100000 0.000000 - 14 CE1 CPH2 0 1 3 1 0.250000 0.000000 - 15 HE1 HR1 0 0 3 1 0.130000 0.000000 - 16 C C 2 1 4 1 0.510000 0.000000 - 17 O O 0 0 4 1 -0.510000 0.000000 + 17 1 1 0 +HSD + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 ND1 NR1 0 1 0 2 1 -0.360000 0.000000 + 6 HD1 H 0 0 0 2 1 0.320000 0.000000 + 7 CG CPH1 0 0 0 2 1 -0.050000 0.000000 + 8 CB CT2 0 0 0 2 1 -0.090000 0.000000 + 92HB HA 0 0 0 2 1 0.090000 0.000000 + 103HB HA 0 0 0 2 1 0.090000 0.000000 + 11 NE2 NR2 0 0 0 3 1 -0.700000 0.000000 + 12 CD2 CPH1 0 1 0 3 1 0.220000 0.000000 + 13 HD2 HR3 0 0 0 3 1 0.100000 0.000000 + 14 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 + 15 HE1 HR1 0 0 0 3 1 0.130000 0.000000 + 16 C C 2 1 0 4 1 0.510000 0.000000 + 17 O O 0 0 0 4 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/HSD_C.frg b/src/data/charmm_s/HSD_C.frg index a0d70b7571..134516f913 100644 --- a/src/data/charmm_s/HSD_C.frg +++ b/src/data/charmm_s/HSD_C.frg @@ -1,23 +1,24 @@ $HSD_C - 18 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 ND1 NR1 0 1 2 1 -0.360000 0.000000 - 6 HD1 H 0 0 2 1 0.320000 0.000000 - 7 CG CPH1 0 0 2 1 -0.050000 0.000000 - 8 CB CT2 0 0 2 1 -0.090000 0.000000 - 92HB HA 0 0 2 1 0.090000 0.000000 - 103HB HA 0 0 2 1 0.090000 0.000000 - 11 NE2 NR2 0 0 3 1 -0.700000 0.000000 - 12 CD2 CPH1 0 1 3 1 0.220000 0.000000 - 13 HD2 HR3 0 0 3 1 0.100000 0.000000 - 14 CE1 CPH2 0 1 3 1 0.250000 0.000000 - 15 HE1 HR1 0 0 3 1 0.130000 0.000000 - 16 C CC 0 0 3 1 0.340000 0.000000 - 17 O OC 0 0 3 1 -0.670000 0.000000 - 18 OXT OC 0 0 3 1 -0.670000 0.000000 + 18 1 1 0 +HSD_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 ND1 NR1 0 1 0 2 1 -0.360000 0.000000 + 6 HD1 H 0 0 0 2 1 0.320000 0.000000 + 7 CG CPH1 0 0 0 2 1 -0.050000 0.000000 + 8 CB CT2 0 0 0 2 1 -0.090000 0.000000 + 92HB HA 0 0 0 2 1 0.090000 0.000000 + 103HB HA 0 0 0 2 1 0.090000 0.000000 + 11 NE2 NR2 0 0 0 3 1 -0.700000 0.000000 + 12 CD2 CPH1 0 1 0 3 1 0.220000 0.000000 + 13 HD2 HR3 0 0 0 3 1 0.100000 0.000000 + 14 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 + 15 HE1 HR1 0 0 0 3 1 0.130000 0.000000 + 16 C CC 0 0 0 3 1 0.340000 0.000000 + 17 O OC 0 0 0 3 1 -0.670000 0.000000 + 18 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/HSD_N.frg b/src/data/charmm_s/HSD_N.frg index 70c966837b..6b9c8de00b 100644 --- a/src/data/charmm_s/HSD_N.frg +++ b/src/data/charmm_s/HSD_N.frg @@ -1,24 +1,25 @@ $HSD_N - 19 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 ND1 NR1 0 1 2 1 -0.360000 0.000000 - 8 HD1 H 0 0 2 1 0.320000 0.000000 - 9 CG CPH1 0 0 2 1 -0.050000 0.000000 - 10 CB CT2 0 0 2 1 -0.090000 0.000000 - 112HB HA 0 0 2 1 0.090000 0.000000 - 123HB HA 0 0 2 1 0.090000 0.000000 - 13 NE2 NR2 0 0 3 1 -0.700000 0.000000 - 14 CD2 CPH1 0 1 3 1 0.220000 0.000000 - 15 HD2 HR3 0 0 3 1 0.100000 0.000000 - 16 CE1 CPH2 0 1 3 1 0.250000 0.000000 - 17 HE1 HR1 0 0 3 1 0.130000 0.000000 - 18 C C 2 1 4 1 0.510000 0.000000 - 19 O O 0 0 4 1 -0.510000 0.000000 + 19 1 1 0 +HSD_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 ND1 NR1 0 1 0 2 1 -0.360000 0.000000 + 8 HD1 H 0 0 0 2 1 0.320000 0.000000 + 9 CG CPH1 0 0 0 2 1 -0.050000 0.000000 + 10 CB CT2 0 0 0 2 1 -0.090000 0.000000 + 112HB HA 0 0 0 2 1 0.090000 0.000000 + 123HB HA 0 0 0 2 1 0.090000 0.000000 + 13 NE2 NR2 0 0 0 3 1 -0.700000 0.000000 + 14 CD2 CPH1 0 1 0 3 1 0.220000 0.000000 + 15 HD2 HR3 0 0 0 3 1 0.100000 0.000000 + 16 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 + 17 HE1 HR1 0 0 0 3 1 0.130000 0.000000 + 18 C C 2 1 0 4 1 0.510000 0.000000 + 19 O O 0 0 0 4 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/HSE.frg b/src/data/charmm_s/HSE.frg index 2a1ec95f56..006fe31295 100644 --- a/src/data/charmm_s/HSE.frg +++ b/src/data/charmm_s/HSE.frg @@ -1,22 +1,23 @@ $HSE - 17 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 NE2 NR1 0 1 2 1 -0.360000 0.000000 - 6 HE2 H 0 0 2 1 0.320000 0.000000 - 7 CD2 CPH1 0 1 2 1 -0.050000 0.000000 - 8 HD2 HR3 0 0 2 1 0.090000 0.000000 - 9 ND1 NR2 0 0 3 1 -0.700000 0.000000 - 10 CG CPH1 0 0 3 1 0.220000 0.000000 - 11 CE1 CPH2 0 1 3 1 0.250000 0.000000 - 12 HE1 HR1 0 0 3 1 0.130000 0.000000 - 13 CB CT2 0 0 3 1 -0.080000 0.000000 - 142HB HA 0 0 3 1 0.090000 0.000000 - 153HB HA 0 0 3 1 0.090000 0.000000 - 16 C C 2 1 4 1 0.510000 0.000000 - 17 O O 0 0 4 1 -0.510000 0.000000 + 17 1 1 0 +HSE + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 NE2 NR1 0 1 0 2 1 -0.360000 0.000000 + 6 HE2 H 0 0 0 2 1 0.320000 0.000000 + 7 CD2 CPH1 0 1 0 2 1 -0.050000 0.000000 + 8 HD2 HR3 0 0 0 2 1 0.090000 0.000000 + 9 ND1 NR2 0 0 0 3 1 -0.700000 0.000000 + 10 CG CPH1 0 0 0 3 1 0.220000 0.000000 + 11 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 + 12 HE1 HR1 0 0 0 3 1 0.130000 0.000000 + 13 CB CT2 0 0 0 3 1 -0.080000 0.000000 + 142HB HA 0 0 0 3 1 0.090000 0.000000 + 153HB HA 0 0 0 3 1 0.090000 0.000000 + 16 C C 2 1 0 4 1 0.510000 0.000000 + 17 O O 0 0 0 4 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/HSE_C.frg b/src/data/charmm_s/HSE_C.frg index e0467bb02a..78517b0283 100644 --- a/src/data/charmm_s/HSE_C.frg +++ b/src/data/charmm_s/HSE_C.frg @@ -1,23 +1,24 @@ $HSE_C - 18 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 NE2 NR1 0 1 2 1 -0.360000 0.000000 - 6 HE2 H 0 0 2 1 0.320000 0.000000 - 7 CD2 CPH1 0 1 2 1 -0.050000 0.000000 - 8 HD2 HR3 0 0 2 1 0.090000 0.000000 - 9 ND1 NR2 0 0 3 1 -0.700000 0.000000 - 10 CG CPH1 0 0 3 1 0.220000 0.000000 - 11 CE1 CPH2 0 1 3 1 0.250000 0.000000 - 12 HE1 HR1 0 0 3 1 0.130000 0.000000 - 13 CB CT2 0 0 3 1 -0.080000 0.000000 - 142HB HA 0 0 3 1 0.090000 0.000000 - 153HB HA 0 0 3 1 0.090000 0.000000 - 16 C CC 0 0 3 1 0.340000 0.000000 - 17 O OC 0 0 3 1 -0.670000 0.000000 - 18 OXT OC 0 0 3 1 -0.670000 0.000000 + 18 1 1 0 +HSE_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 NE2 NR1 0 1 0 2 1 -0.360000 0.000000 + 6 HE2 H 0 0 0 2 1 0.320000 0.000000 + 7 CD2 CPH1 0 1 0 2 1 -0.050000 0.000000 + 8 HD2 HR3 0 0 0 2 1 0.090000 0.000000 + 9 ND1 NR2 0 0 0 3 1 -0.700000 0.000000 + 10 CG CPH1 0 0 0 3 1 0.220000 0.000000 + 11 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 + 12 HE1 HR1 0 0 0 3 1 0.130000 0.000000 + 13 CB CT2 0 0 0 3 1 -0.080000 0.000000 + 142HB HA 0 0 0 3 1 0.090000 0.000000 + 153HB HA 0 0 0 3 1 0.090000 0.000000 + 16 C CC 0 0 0 3 1 0.340000 0.000000 + 17 O OC 0 0 0 3 1 -0.670000 0.000000 + 18 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/HSE_N.frg b/src/data/charmm_s/HSE_N.frg index f681110124..90c52512ed 100644 --- a/src/data/charmm_s/HSE_N.frg +++ b/src/data/charmm_s/HSE_N.frg @@ -1,24 +1,25 @@ $HSE_N - 19 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 NE2 NR1 0 1 2 1 -0.360000 0.000000 - 8 HE2 H 0 0 2 1 0.320000 0.000000 - 9 CD2 CPH1 0 1 2 1 -0.050000 0.000000 - 10 HD2 HR3 0 0 2 1 0.090000 0.000000 - 11 ND1 NR2 0 0 3 1 -0.700000 0.000000 - 12 CG CPH1 0 0 3 1 0.220000 0.000000 - 13 CE1 CPH2 0 1 3 1 0.250000 0.000000 - 14 HE1 HR1 0 0 3 1 0.130000 0.000000 - 15 CB CT2 0 0 3 1 -0.080000 0.000000 - 162HB HA 0 0 3 1 0.090000 0.000000 - 173HB HA 0 0 3 1 0.090000 0.000000 - 18 C C 2 1 4 1 0.510000 0.000000 - 19 O O 0 0 4 1 -0.510000 0.000000 + 19 1 1 0 +HSE_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 NE2 NR1 0 1 0 2 1 -0.360000 0.000000 + 8 HE2 H 0 0 0 2 1 0.320000 0.000000 + 9 CD2 CPH1 0 1 0 2 1 -0.050000 0.000000 + 10 HD2 HR3 0 0 0 2 1 0.090000 0.000000 + 11 ND1 NR2 0 0 0 3 1 -0.700000 0.000000 + 12 CG CPH1 0 0 0 3 1 0.220000 0.000000 + 13 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 + 14 HE1 HR1 0 0 0 3 1 0.130000 0.000000 + 15 CB CT2 0 0 0 3 1 -0.080000 0.000000 + 162HB HA 0 0 0 3 1 0.090000 0.000000 + 173HB HA 0 0 0 3 1 0.090000 0.000000 + 18 C C 2 1 0 4 1 0.510000 0.000000 + 19 O O 0 0 0 4 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/HSP.frg b/src/data/charmm_s/HSP.frg index bc5132c6ad..fb29f76579 100644 --- a/src/data/charmm_s/HSP.frg +++ b/src/data/charmm_s/HSP.frg @@ -1,23 +1,24 @@ $HSP - 18 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 ND1 NR3 0 0 2 1 -0.510000 0.000000 - 6 HD1 H 0 1 2 1 0.440000 0.000000 - 7 NE2 NR3 0 0 2 1 -0.510000 0.000000 - 8 HE2 H 0 1 2 1 0.440000 0.000000 - 9 CE1 CPH2 0 0 2 1 0.320000 0.000000 - 10 HE1 HR2 0 0 2 1 0.180000 0.000000 - 11 CD2 CPH1 0 0 3 1 0.190000 0.000000 - 12 HD2 HR1 0 0 3 1 0.130000 0.000000 - 13 CG CPH1 0 0 3 1 0.190000 0.000000 - 14 CB CT2 0 0 3 1 -0.050000 0.000000 - 152HB HA 0 0 3 1 0.090000 0.000000 - 163HB HA 0 0 3 1 0.090000 0.000000 - 17 C C 2 1 4 1 0.510000 0.000000 - 18 O O 0 0 4 1 -0.510000 0.000000 + 18 1 1 0 +HSP + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 ND1 NR3 0 0 0 2 1 -0.510000 0.000000 + 6 HD1 H 0 1 0 2 1 0.440000 0.000000 + 7 NE2 NR3 0 0 0 2 1 -0.510000 0.000000 + 8 HE2 H 0 1 0 2 1 0.440000 0.000000 + 9 CE1 CPH2 0 0 0 2 1 0.320000 0.000000 + 10 HE1 HR2 0 0 0 2 1 0.180000 0.000000 + 11 CD2 CPH1 0 0 0 3 1 0.190000 0.000000 + 12 HD2 HR1 0 0 0 3 1 0.130000 0.000000 + 13 CG CPH1 0 0 0 3 1 0.190000 0.000000 + 14 CB CT2 0 0 0 3 1 -0.050000 0.000000 + 152HB HA 0 0 0 3 1 0.090000 0.000000 + 163HB HA 0 0 0 3 1 0.090000 0.000000 + 17 C C 2 1 0 4 1 0.510000 0.000000 + 18 O O 0 0 0 4 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/HSP_C.frg b/src/data/charmm_s/HSP_C.frg index 08e12ec314..66551aacb6 100644 --- a/src/data/charmm_s/HSP_C.frg +++ b/src/data/charmm_s/HSP_C.frg @@ -1,24 +1,25 @@ $HSP_C - 19 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 ND1 NR3 0 0 2 1 -0.510000 0.000000 - 6 HD1 H 0 1 2 1 0.440000 0.000000 - 7 NE2 NR3 0 0 2 1 -0.510000 0.000000 - 8 HE2 H 0 1 2 1 0.440000 0.000000 - 9 CE1 CPH2 0 0 2 1 0.320000 0.000000 - 10 HE1 HR2 0 0 2 1 0.180000 0.000000 - 11 CD2 CPH1 0 0 3 1 0.190000 0.000000 - 12 HD2 HR1 0 0 3 1 0.130000 0.000000 - 13 CG CPH1 0 0 3 1 0.190000 0.000000 - 14 CB CT2 0 0 3 1 -0.050000 0.000000 - 152HB HA 0 0 3 1 0.090000 0.000000 - 163HB HA 0 0 3 1 0.090000 0.000000 - 17 C CC 0 0 3 1 0.340000 0.000000 - 18 O OC 0 0 3 1 -0.670000 0.000000 - 19 OXT OC 0 0 3 1 -0.670000 0.000000 + 19 1 1 0 +HSP_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 ND1 NR3 0 0 0 2 1 -0.510000 0.000000 + 6 HD1 H 0 1 0 2 1 0.440000 0.000000 + 7 NE2 NR3 0 0 0 2 1 -0.510000 0.000000 + 8 HE2 H 0 1 0 2 1 0.440000 0.000000 + 9 CE1 CPH2 0 0 0 2 1 0.320000 0.000000 + 10 HE1 HR2 0 0 0 2 1 0.180000 0.000000 + 11 CD2 CPH1 0 0 0 3 1 0.190000 0.000000 + 12 HD2 HR1 0 0 0 3 1 0.130000 0.000000 + 13 CG CPH1 0 0 0 3 1 0.190000 0.000000 + 14 CB CT2 0 0 0 3 1 -0.050000 0.000000 + 152HB HA 0 0 0 3 1 0.090000 0.000000 + 163HB HA 0 0 0 3 1 0.090000 0.000000 + 17 C CC 0 0 0 3 1 0.340000 0.000000 + 18 O OC 0 0 0 3 1 -0.670000 0.000000 + 19 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/HSP_N.frg b/src/data/charmm_s/HSP_N.frg index 343ef82428..8de1ca1fc2 100644 --- a/src/data/charmm_s/HSP_N.frg +++ b/src/data/charmm_s/HSP_N.frg @@ -1,25 +1,26 @@ $HSP_N - 20 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 ND1 NR3 0 0 2 1 -0.510000 0.000000 - 8 HD1 H 0 1 2 1 0.440000 0.000000 - 9 NE2 NR3 0 0 2 1 -0.510000 0.000000 - 10 HE2 H 0 1 2 1 0.440000 0.000000 - 11 CE1 CPH2 0 0 2 1 0.320000 0.000000 - 12 HE1 HR2 0 0 2 1 0.180000 0.000000 - 13 CD2 CPH1 0 0 3 1 0.190000 0.000000 - 14 HD2 HR1 0 0 3 1 0.130000 0.000000 - 15 CG CPH1 0 0 3 1 0.190000 0.000000 - 16 CB CT2 0 0 3 1 -0.050000 0.000000 - 172HB HA 0 0 3 1 0.090000 0.000000 - 183HB HA 0 0 3 1 0.090000 0.000000 - 19 C C 2 1 4 1 0.510000 0.000000 - 20 O O 0 0 4 1 -0.510000 0.000000 + 20 1 1 0 +HSP_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 ND1 NR3 0 0 0 2 1 -0.510000 0.000000 + 8 HD1 H 0 1 0 2 1 0.440000 0.000000 + 9 NE2 NR3 0 0 0 2 1 -0.510000 0.000000 + 10 HE2 H 0 1 0 2 1 0.440000 0.000000 + 11 CE1 CPH2 0 0 0 2 1 0.320000 0.000000 + 12 HE1 HR2 0 0 0 2 1 0.180000 0.000000 + 13 CD2 CPH1 0 0 0 3 1 0.190000 0.000000 + 14 HD2 HR1 0 0 0 3 1 0.130000 0.000000 + 15 CG CPH1 0 0 0 3 1 0.190000 0.000000 + 16 CB CT2 0 0 0 3 1 -0.050000 0.000000 + 172HB HA 0 0 0 3 1 0.090000 0.000000 + 183HB HA 0 0 0 3 1 0.090000 0.000000 + 19 C C 2 1 0 4 1 0.510000 0.000000 + 20 O O 0 0 0 4 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/ILE.frg b/src/data/charmm_s/ILE.frg index ec900fb5da..25ee10560d 100644 --- a/src/data/charmm_s/ILE.frg +++ b/src/data/charmm_s/ILE.frg @@ -1,24 +1,25 @@ $ILE - 19 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT1 0 0 2 1 -0.090000 0.000000 - 6 HB HA 0 0 2 1 0.090000 0.000000 - 7 CG2 CT3 0 0 3 1 -0.270000 0.000000 - 82HG2 HA 0 0 3 1 0.090000 0.000000 - 93HG2 HA 0 0 3 1 0.090000 0.000000 - 104HG2 HA 0 0 3 1 0.090000 0.000000 - 11 CG1 CT2 0 0 4 1 -0.180000 0.000000 - 122HG1 HA 0 0 4 1 0.090000 0.000000 - 133HG1 HA 0 0 4 1 0.090000 0.000000 - 14 CD CT3 0 0 5 1 -0.270000 0.000000 - 152HD HA 0 0 5 1 0.090000 0.000000 - 163HD HA 0 0 5 1 0.090000 0.000000 - 174HD HA 0 0 5 1 0.090000 0.000000 - 18 C C 2 1 6 1 0.510000 0.000000 - 19 O O 0 0 6 1 -0.510000 0.000000 + 19 1 1 0 +ILE + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT1 0 0 0 2 1 -0.090000 0.000000 + 6 HB HA 0 0 0 2 1 0.090000 0.000000 + 7 CG2 CT3 0 0 0 3 1 -0.270000 0.000000 + 82HG2 HA 0 0 0 3 1 0.090000 0.000000 + 93HG2 HA 0 0 0 3 1 0.090000 0.000000 + 104HG2 HA 0 0 0 3 1 0.090000 0.000000 + 11 CG1 CT2 0 0 0 4 1 -0.180000 0.000000 + 122HG1 HA 0 0 0 4 1 0.090000 0.000000 + 133HG1 HA 0 0 0 4 1 0.090000 0.000000 + 14 CD CT3 0 0 0 5 1 -0.270000 0.000000 + 152HD HA 0 0 0 5 1 0.090000 0.000000 + 163HD HA 0 0 0 5 1 0.090000 0.000000 + 174HD HA 0 0 0 5 1 0.090000 0.000000 + 18 C C 2 1 0 6 1 0.510000 0.000000 + 19 O O 0 0 0 6 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/ILE_C.frg b/src/data/charmm_s/ILE_C.frg index 05ee1a69dc..2ffd521884 100644 --- a/src/data/charmm_s/ILE_C.frg +++ b/src/data/charmm_s/ILE_C.frg @@ -1,25 +1,26 @@ $ILE_C - 20 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT1 0 0 2 1 -0.090000 0.000000 - 6 HB HA 0 0 2 1 0.090000 0.000000 - 7 CG2 CT3 0 0 3 1 -0.270000 0.000000 - 82HG2 HA 0 0 3 1 0.090000 0.000000 - 93HG2 HA 0 0 3 1 0.090000 0.000000 - 104HG2 HA 0 0 3 1 0.090000 0.000000 - 11 CG1 CT2 0 0 4 1 -0.180000 0.000000 - 122HG1 HA 0 0 4 1 0.090000 0.000000 - 133HG1 HA 0 0 4 1 0.090000 0.000000 - 14 CD CT3 0 0 5 1 -0.270000 0.000000 - 152HD HA 0 0 5 1 0.090000 0.000000 - 163HD HA 0 0 5 1 0.090000 0.000000 - 174HD HA 0 0 5 1 0.090000 0.000000 - 18 C CC 0 0 3 1 0.340000 0.000000 - 19 O OC 0 0 3 1 -0.670000 0.000000 - 20 OXT OC 0 0 3 1 -0.670000 0.000000 + 20 1 1 0 +ILE_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT1 0 0 0 2 1 -0.090000 0.000000 + 6 HB HA 0 0 0 2 1 0.090000 0.000000 + 7 CG2 CT3 0 0 0 3 1 -0.270000 0.000000 + 82HG2 HA 0 0 0 3 1 0.090000 0.000000 + 93HG2 HA 0 0 0 3 1 0.090000 0.000000 + 104HG2 HA 0 0 0 3 1 0.090000 0.000000 + 11 CG1 CT2 0 0 0 4 1 -0.180000 0.000000 + 122HG1 HA 0 0 0 4 1 0.090000 0.000000 + 133HG1 HA 0 0 0 4 1 0.090000 0.000000 + 14 CD CT3 0 0 0 5 1 -0.270000 0.000000 + 152HD HA 0 0 0 5 1 0.090000 0.000000 + 163HD HA 0 0 0 5 1 0.090000 0.000000 + 174HD HA 0 0 0 5 1 0.090000 0.000000 + 18 C CC 0 0 0 3 1 0.340000 0.000000 + 19 O OC 0 0 0 3 1 -0.670000 0.000000 + 20 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/ILE_N.frg b/src/data/charmm_s/ILE_N.frg index a44ef42adf..a4182d9def 100644 --- a/src/data/charmm_s/ILE_N.frg +++ b/src/data/charmm_s/ILE_N.frg @@ -1,26 +1,27 @@ $ILE_N - 21 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT1 0 0 2 1 -0.090000 0.000000 - 8 HB HA 0 0 2 1 0.090000 0.000000 - 9 CG2 CT3 0 0 3 1 -0.270000 0.000000 - 102HG2 HA 0 0 3 1 0.090000 0.000000 - 113HG2 HA 0 0 3 1 0.090000 0.000000 - 124HG2 HA 0 0 3 1 0.090000 0.000000 - 13 CG1 CT2 0 0 4 1 -0.180000 0.000000 - 142HG1 HA 0 0 4 1 0.090000 0.000000 - 153HG1 HA 0 0 4 1 0.090000 0.000000 - 16 CD CT3 0 0 5 1 -0.270000 0.000000 - 172HD HA 0 0 5 1 0.090000 0.000000 - 183HD HA 0 0 5 1 0.090000 0.000000 - 194HD HA 0 0 5 1 0.090000 0.000000 - 20 C C 2 1 6 1 0.510000 0.000000 - 21 O O 0 0 6 1 -0.510000 0.000000 + 21 1 1 0 +ILE_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT1 0 0 0 2 1 -0.090000 0.000000 + 8 HB HA 0 0 0 2 1 0.090000 0.000000 + 9 CG2 CT3 0 0 0 3 1 -0.270000 0.000000 + 102HG2 HA 0 0 0 3 1 0.090000 0.000000 + 113HG2 HA 0 0 0 3 1 0.090000 0.000000 + 124HG2 HA 0 0 0 3 1 0.090000 0.000000 + 13 CG1 CT2 0 0 0 4 1 -0.180000 0.000000 + 142HG1 HA 0 0 0 4 1 0.090000 0.000000 + 153HG1 HA 0 0 0 4 1 0.090000 0.000000 + 16 CD CT3 0 0 0 5 1 -0.270000 0.000000 + 172HD HA 0 0 0 5 1 0.090000 0.000000 + 183HD HA 0 0 0 5 1 0.090000 0.000000 + 194HD HA 0 0 0 5 1 0.090000 0.000000 + 20 C C 2 1 0 6 1 0.510000 0.000000 + 21 O O 0 0 0 6 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/LEU.frg b/src/data/charmm_s/LEU.frg index 1967d407dc..488544640e 100644 --- a/src/data/charmm_s/LEU.frg +++ b/src/data/charmm_s/LEU.frg @@ -1,24 +1,25 @@ $LEU - 19 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CT1 0 0 3 1 -0.090000 0.000000 - 9 HG HA 0 0 3 1 0.090000 0.000000 - 10 CD1 CT3 0 0 4 1 -0.270000 0.000000 - 112HD1 HA 0 0 4 1 0.090000 0.000000 - 123HD1 HA 0 0 4 1 0.090000 0.000000 - 134HD1 HA 0 0 4 1 0.090000 0.000000 - 14 CD2 CT3 0 0 5 1 -0.270000 0.000000 - 152HD2 HA 0 0 5 1 0.090000 0.000000 - 163HD2 HA 0 0 5 1 0.090000 0.000000 - 174HD2 HA 0 0 5 1 0.090000 0.000000 - 18 C C 2 1 6 1 0.510000 0.000000 - 19 O O 0 0 6 1 -0.510000 0.000000 + 19 1 1 0 +LEU + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT1 0 0 0 3 1 -0.090000 0.000000 + 9 HG HA 0 0 0 3 1 0.090000 0.000000 + 10 CD1 CT3 0 0 0 4 1 -0.270000 0.000000 + 112HD1 HA 0 0 0 4 1 0.090000 0.000000 + 123HD1 HA 0 0 0 4 1 0.090000 0.000000 + 134HD1 HA 0 0 0 4 1 0.090000 0.000000 + 14 CD2 CT3 0 0 0 5 1 -0.270000 0.000000 + 152HD2 HA 0 0 0 5 1 0.090000 0.000000 + 163HD2 HA 0 0 0 5 1 0.090000 0.000000 + 174HD2 HA 0 0 0 5 1 0.090000 0.000000 + 18 C C 2 1 0 6 1 0.510000 0.000000 + 19 O O 0 0 0 6 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/LEU_C.frg b/src/data/charmm_s/LEU_C.frg index 69a677f8d8..0bac128b33 100644 --- a/src/data/charmm_s/LEU_C.frg +++ b/src/data/charmm_s/LEU_C.frg @@ -1,25 +1,26 @@ $LEU_C - 20 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CT1 0 0 3 1 -0.090000 0.000000 - 9 HG HA 0 0 3 1 0.090000 0.000000 - 10 CD1 CT3 0 0 4 1 -0.270000 0.000000 - 112HD1 HA 0 0 4 1 0.090000 0.000000 - 123HD1 HA 0 0 4 1 0.090000 0.000000 - 134HD1 HA 0 0 4 1 0.090000 0.000000 - 14 CD2 CT3 0 0 5 1 -0.270000 0.000000 - 152HD2 HA 0 0 5 1 0.090000 0.000000 - 163HD2 HA 0 0 5 1 0.090000 0.000000 - 174HD2 HA 0 0 5 1 0.090000 0.000000 - 18 C CC 0 0 3 1 0.340000 0.000000 - 19 O OC 0 0 3 1 -0.670000 0.000000 - 20 OXT OC 0 0 3 1 -0.670000 0.000000 + 20 1 1 0 +LEU_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT1 0 0 0 3 1 -0.090000 0.000000 + 9 HG HA 0 0 0 3 1 0.090000 0.000000 + 10 CD1 CT3 0 0 0 4 1 -0.270000 0.000000 + 112HD1 HA 0 0 0 4 1 0.090000 0.000000 + 123HD1 HA 0 0 0 4 1 0.090000 0.000000 + 134HD1 HA 0 0 0 4 1 0.090000 0.000000 + 14 CD2 CT3 0 0 0 5 1 -0.270000 0.000000 + 152HD2 HA 0 0 0 5 1 0.090000 0.000000 + 163HD2 HA 0 0 0 5 1 0.090000 0.000000 + 174HD2 HA 0 0 0 5 1 0.090000 0.000000 + 18 C CC 0 0 0 3 1 0.340000 0.000000 + 19 O OC 0 0 0 3 1 -0.670000 0.000000 + 20 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/LEU_N.frg b/src/data/charmm_s/LEU_N.frg index 64b919d227..278fa9b564 100644 --- a/src/data/charmm_s/LEU_N.frg +++ b/src/data/charmm_s/LEU_N.frg @@ -1,26 +1,27 @@ $LEU_N - 21 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 CG CT1 0 0 3 1 -0.090000 0.000000 - 11 HG HA 0 0 3 1 0.090000 0.000000 - 12 CD1 CT3 0 0 4 1 -0.270000 0.000000 - 132HD1 HA 0 0 4 1 0.090000 0.000000 - 143HD1 HA 0 0 4 1 0.090000 0.000000 - 154HD1 HA 0 0 4 1 0.090000 0.000000 - 16 CD2 CT3 0 0 5 1 -0.270000 0.000000 - 172HD2 HA 0 0 5 1 0.090000 0.000000 - 183HD2 HA 0 0 5 1 0.090000 0.000000 - 194HD2 HA 0 0 5 1 0.090000 0.000000 - 20 C C 2 1 6 1 0.510000 0.000000 - 21 O O 0 0 6 1 -0.510000 0.000000 + 21 1 1 0 +LEU_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CT1 0 0 0 3 1 -0.090000 0.000000 + 11 HG HA 0 0 0 3 1 0.090000 0.000000 + 12 CD1 CT3 0 0 0 4 1 -0.270000 0.000000 + 132HD1 HA 0 0 0 4 1 0.090000 0.000000 + 143HD1 HA 0 0 0 4 1 0.090000 0.000000 + 154HD1 HA 0 0 0 4 1 0.090000 0.000000 + 16 CD2 CT3 0 0 0 5 1 -0.270000 0.000000 + 172HD2 HA 0 0 0 5 1 0.090000 0.000000 + 183HD2 HA 0 0 0 5 1 0.090000 0.000000 + 194HD2 HA 0 0 0 5 1 0.090000 0.000000 + 20 C C 2 1 0 6 1 0.510000 0.000000 + 21 O O 0 0 0 6 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/LYS.frg b/src/data/charmm_s/LYS.frg index 012e9abae8..5c72f1cf1d 100644 --- a/src/data/charmm_s/LYS.frg +++ b/src/data/charmm_s/LYS.frg @@ -1,27 +1,28 @@ $LYS - 22 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 3 1 -0.180000 0.000000 - 92HG HA 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 3 1 0.090000 0.000000 - 11 CD CT2 0 0 4 1 -0.180000 0.000000 - 122HD HA 0 0 4 1 0.090000 0.000000 - 133HD HA 0 0 4 1 0.090000 0.000000 - 14 CE CT2 0 0 5 1 0.210000 0.000000 - 152HE HA 0 0 5 1 0.050000 0.000000 - 163HE HA 0 0 5 1 0.050000 0.000000 - 17 NZ NH3 0 0 5 1 -0.300000 0.000000 - 182HZ HC 0 0 5 1 0.330000 0.000000 - 193HZ HC 0 0 5 1 0.330000 0.000000 - 204HZ HC 0 0 5 1 0.330000 0.000000 - 21 C C 2 1 6 1 0.510000 0.000000 - 22 O O 0 0 6 1 -0.510000 0.000000 + 22 1 1 0 +LYS + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 CD CT2 0 0 0 4 1 -0.180000 0.000000 + 122HD HA 0 0 0 4 1 0.090000 0.000000 + 133HD HA 0 0 0 4 1 0.090000 0.000000 + 14 CE CT2 0 0 0 5 1 0.210000 0.000000 + 152HE HA 0 0 0 5 1 0.050000 0.000000 + 163HE HA 0 0 0 5 1 0.050000 0.000000 + 17 NZ NH3 0 0 0 5 1 -0.300000 0.000000 + 182HZ HC 0 0 0 5 1 0.330000 0.000000 + 193HZ HC 0 0 0 5 1 0.330000 0.000000 + 204HZ HC 0 0 0 5 1 0.330000 0.000000 + 21 C C 2 1 0 6 1 0.510000 0.000000 + 22 O O 0 0 0 6 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/LYS_C.frg b/src/data/charmm_s/LYS_C.frg index f2c1068f09..6ae875559e 100644 --- a/src/data/charmm_s/LYS_C.frg +++ b/src/data/charmm_s/LYS_C.frg @@ -1,28 +1,29 @@ $LYS_C - 23 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 3 1 -0.180000 0.000000 - 92HG HA 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 3 1 0.090000 0.000000 - 11 CD CT2 0 0 4 1 -0.180000 0.000000 - 122HD HA 0 0 4 1 0.090000 0.000000 - 133HD HA 0 0 4 1 0.090000 0.000000 - 14 CE CT2 0 0 5 1 0.210000 0.000000 - 152HE HA 0 0 5 1 0.050000 0.000000 - 163HE HA 0 0 5 1 0.050000 0.000000 - 17 NZ NH3 0 0 5 1 -0.300000 0.000000 - 182HZ HC 0 0 5 1 0.330000 0.000000 - 193HZ HC 0 0 5 1 0.330000 0.000000 - 204HZ HC 0 0 5 1 0.330000 0.000000 - 21 C CC 0 0 3 1 0.340000 0.000000 - 22 O OC 0 0 3 1 -0.670000 0.000000 - 23 OXT OC 0 0 3 1 -0.670000 0.000000 + 23 1 1 0 +LYS_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 CD CT2 0 0 0 4 1 -0.180000 0.000000 + 122HD HA 0 0 0 4 1 0.090000 0.000000 + 133HD HA 0 0 0 4 1 0.090000 0.000000 + 14 CE CT2 0 0 0 5 1 0.210000 0.000000 + 152HE HA 0 0 0 5 1 0.050000 0.000000 + 163HE HA 0 0 0 5 1 0.050000 0.000000 + 17 NZ NH3 0 0 0 5 1 -0.300000 0.000000 + 182HZ HC 0 0 0 5 1 0.330000 0.000000 + 193HZ HC 0 0 0 5 1 0.330000 0.000000 + 204HZ HC 0 0 0 5 1 0.330000 0.000000 + 21 C CC 0 0 0 3 1 0.340000 0.000000 + 22 O OC 0 0 0 3 1 -0.670000 0.000000 + 23 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/LYS_N.frg b/src/data/charmm_s/LYS_N.frg index e8ee6890ac..26d10a1c77 100644 --- a/src/data/charmm_s/LYS_N.frg +++ b/src/data/charmm_s/LYS_N.frg @@ -1,29 +1,30 @@ $LYS_N - 24 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 CG CT2 0 0 3 1 -0.180000 0.000000 - 112HG HA 0 0 3 1 0.090000 0.000000 - 123HG HA 0 0 3 1 0.090000 0.000000 - 13 CD CT2 0 0 4 1 -0.180000 0.000000 - 142HD HA 0 0 4 1 0.090000 0.000000 - 153HD HA 0 0 4 1 0.090000 0.000000 - 16 CE CT2 0 0 5 1 0.210000 0.000000 - 172HE HA 0 0 5 1 0.050000 0.000000 - 183HE HA 0 0 5 1 0.050000 0.000000 - 19 NZ NH3 0 0 5 1 -0.300000 0.000000 - 202HZ HC 0 0 5 1 0.330000 0.000000 - 213HZ HC 0 0 5 1 0.330000 0.000000 - 224HZ HC 0 0 5 1 0.330000 0.000000 - 23 C C 2 1 6 1 0.510000 0.000000 - 24 O O 0 0 6 1 -0.510000 0.000000 + 24 1 1 0 +LYS_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CT2 0 0 0 3 1 -0.180000 0.000000 + 112HG HA 0 0 0 3 1 0.090000 0.000000 + 123HG HA 0 0 0 3 1 0.090000 0.000000 + 13 CD CT2 0 0 0 4 1 -0.180000 0.000000 + 142HD HA 0 0 0 4 1 0.090000 0.000000 + 153HD HA 0 0 0 4 1 0.090000 0.000000 + 16 CE CT2 0 0 0 5 1 0.210000 0.000000 + 172HE HA 0 0 0 5 1 0.050000 0.000000 + 183HE HA 0 0 0 5 1 0.050000 0.000000 + 19 NZ NH3 0 0 0 5 1 -0.300000 0.000000 + 202HZ HC 0 0 0 5 1 0.330000 0.000000 + 213HZ HC 0 0 0 5 1 0.330000 0.000000 + 224HZ HC 0 0 0 5 1 0.330000 0.000000 + 23 C C 2 1 0 6 1 0.510000 0.000000 + 24 O O 0 0 0 6 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/MET.frg b/src/data/charmm_s/MET.frg index 845030f0d5..31490fe934 100644 --- a/src/data/charmm_s/MET.frg +++ b/src/data/charmm_s/MET.frg @@ -1,22 +1,23 @@ $MET - 17 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 3 1 -0.140000 0.000000 - 92HG HA 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 3 1 0.090000 0.000000 - 11 SD S 0 0 3 1 -0.090000 0.000000 - 12 CE CT3 0 0 3 1 -0.220000 0.000000 - 132HE HA 0 0 3 1 0.090000 0.000000 - 143HE HA 0 0 3 1 0.090000 0.000000 - 154HE HA 0 0 3 1 0.090000 0.000000 - 16 C C 2 1 4 1 0.510000 0.000000 - 17 O O 0 0 4 1 -0.510000 0.000000 + 17 1 1 0 +MET + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.140000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 SD S 0 0 0 3 1 -0.090000 0.000000 + 12 CE CT3 0 0 0 3 1 -0.220000 0.000000 + 132HE HA 0 0 0 3 1 0.090000 0.000000 + 143HE HA 0 0 0 3 1 0.090000 0.000000 + 154HE HA 0 0 0 3 1 0.090000 0.000000 + 16 C C 2 1 0 4 1 0.510000 0.000000 + 17 O O 0 0 0 4 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/MET_C.frg b/src/data/charmm_s/MET_C.frg index 4b235140e5..4d9e8769f1 100644 --- a/src/data/charmm_s/MET_C.frg +++ b/src/data/charmm_s/MET_C.frg @@ -1,23 +1,24 @@ $MET_C - 18 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 3 1 -0.140000 0.000000 - 92HG HA 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 3 1 0.090000 0.000000 - 11 SD S 0 0 3 1 -0.090000 0.000000 - 12 CE CT3 0 0 3 1 -0.220000 0.000000 - 132HE HA 0 0 3 1 0.090000 0.000000 - 143HE HA 0 0 3 1 0.090000 0.000000 - 154HE HA 0 0 3 1 0.090000 0.000000 - 16 C CC 0 0 3 1 0.340000 0.000000 - 17 O OC 0 0 3 1 -0.670000 0.000000 - 18 OXT OC 0 0 3 1 -0.670000 0.000000 + 18 1 1 0 +MET_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.140000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 SD S 0 0 0 3 1 -0.090000 0.000000 + 12 CE CT3 0 0 0 3 1 -0.220000 0.000000 + 132HE HA 0 0 0 3 1 0.090000 0.000000 + 143HE HA 0 0 0 3 1 0.090000 0.000000 + 154HE HA 0 0 0 3 1 0.090000 0.000000 + 16 C CC 0 0 0 3 1 0.340000 0.000000 + 17 O OC 0 0 0 3 1 -0.670000 0.000000 + 18 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/MET_N.frg b/src/data/charmm_s/MET_N.frg index fa280c6ba2..dbf00d43a4 100644 --- a/src/data/charmm_s/MET_N.frg +++ b/src/data/charmm_s/MET_N.frg @@ -1,24 +1,25 @@ $MET_N - 19 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 CG CT2 0 0 3 1 -0.140000 0.000000 - 112HG HA 0 0 3 1 0.090000 0.000000 - 123HG HA 0 0 3 1 0.090000 0.000000 - 13 SD S 0 0 3 1 -0.090000 0.000000 - 14 CE CT3 0 0 3 1 -0.220000 0.000000 - 152HE HA 0 0 3 1 0.090000 0.000000 - 163HE HA 0 0 3 1 0.090000 0.000000 - 174HE HA 0 0 3 1 0.090000 0.000000 - 18 C C 2 1 4 1 0.510000 0.000000 - 19 O O 0 0 4 1 -0.510000 0.000000 + 19 1 1 0 +MET_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CT2 0 0 0 3 1 -0.140000 0.000000 + 112HG HA 0 0 0 3 1 0.090000 0.000000 + 123HG HA 0 0 0 3 1 0.090000 0.000000 + 13 SD S 0 0 0 3 1 -0.090000 0.000000 + 14 CE CT3 0 0 0 3 1 -0.220000 0.000000 + 152HE HA 0 0 0 3 1 0.090000 0.000000 + 163HE HA 0 0 0 3 1 0.090000 0.000000 + 174HE HA 0 0 0 3 1 0.090000 0.000000 + 18 C C 2 1 0 4 1 0.510000 0.000000 + 19 O O 0 0 0 4 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/O2.frg b/src/data/charmm_s/O2.frg index 9f8cfe67d3..9671fbe1c8 100644 --- a/src/data/charmm_s/O2.frg +++ b/src/data/charmm_s/O2.frg @@ -1,5 +1,6 @@ $O2 - 2 - 1 O1 OM 0 0 1 1 0.020000 0.000000 - 2 O2 OM 0 0 1 1 -0.020000 0.000000 + 2 1 1 0 +O2 + 1 O1 OM 0 0 0 1 1 0.020000 0.000000 + 2 O2 OM 0 0 0 1 1 -0.020000 0.000000 1 2 diff --git a/src/data/charmm_s/PHE.frg b/src/data/charmm_s/PHE.frg index 03a2a564cd..3ecb100acd 100644 --- a/src/data/charmm_s/PHE.frg +++ b/src/data/charmm_s/PHE.frg @@ -1,25 +1,26 @@ $PHE - 20 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CA 0 0 3 1 0.000000 0.000000 - 9 CD1 CA 0 0 4 1 -0.110000 0.000000 - 10 HD1 HP 0 0 4 1 0.110000 0.000000 - 11 CD2 CA 0 0 5 1 -0.110000 0.000000 - 12 HD2 HP 0 0 5 1 0.110000 0.000000 - 13 CE1 CA 0 0 6 1 -0.110000 0.000000 - 14 HE1 HP 0 0 6 1 0.110000 0.000000 - 15 CE2 CA 0 0 7 1 -0.110000 0.000000 - 16 HE2 HP 0 0 7 1 0.110000 0.000000 - 17 CZ CA 0 0 8 1 -0.110000 0.000000 - 18 HZ HP 0 0 8 1 0.110000 0.000000 - 19 C C 2 1 9 1 0.510000 0.000000 - 20 O O 0 0 9 1 -0.510000 0.000000 + 20 1 1 0 +PHE + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CA 0 0 0 3 1 0.000000 0.000000 + 9 CD1 CA 0 0 0 4 1 -0.110000 0.000000 + 10 HD1 HP 0 0 0 4 1 0.110000 0.000000 + 11 CD2 CA 0 0 0 5 1 -0.110000 0.000000 + 12 HD2 HP 0 0 0 5 1 0.110000 0.000000 + 13 CE1 CA 0 0 0 6 1 -0.110000 0.000000 + 14 HE1 HP 0 0 0 6 1 0.110000 0.000000 + 15 CE2 CA 0 0 0 7 1 -0.110000 0.000000 + 16 HE2 HP 0 0 0 7 1 0.110000 0.000000 + 17 CZ CA 0 0 0 8 1 -0.110000 0.000000 + 18 HZ HP 0 0 0 8 1 0.110000 0.000000 + 19 C C 2 1 0 9 1 0.510000 0.000000 + 20 O O 0 0 0 9 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/PHE_C.frg b/src/data/charmm_s/PHE_C.frg index 77b6710c27..d60c23ad89 100644 --- a/src/data/charmm_s/PHE_C.frg +++ b/src/data/charmm_s/PHE_C.frg @@ -1,26 +1,27 @@ $PHE_C - 21 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CA 0 0 3 1 0.000000 0.000000 - 9 CD1 CA 0 0 4 1 -0.110000 0.000000 - 10 HD1 HP 0 0 4 1 0.110000 0.000000 - 11 CD2 CA 0 0 5 1 -0.110000 0.000000 - 12 HD2 HP 0 0 5 1 0.110000 0.000000 - 13 CE1 CA 0 0 6 1 -0.110000 0.000000 - 14 HE1 HP 0 0 6 1 0.110000 0.000000 - 15 CE2 CA 0 0 7 1 -0.110000 0.000000 - 16 HE2 HP 0 0 7 1 0.110000 0.000000 - 17 CZ CA 0 0 8 1 -0.110000 0.000000 - 18 HZ HP 0 0 8 1 0.110000 0.000000 - 19 C CC 0 0 3 1 0.340000 0.000000 - 20 O OC 0 0 3 1 -0.670000 0.000000 - 21 OXT OC 0 0 3 1 -0.670000 0.000000 + 21 1 1 0 +PHE_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CA 0 0 0 3 1 0.000000 0.000000 + 9 CD1 CA 0 0 0 4 1 -0.110000 0.000000 + 10 HD1 HP 0 0 0 4 1 0.110000 0.000000 + 11 CD2 CA 0 0 0 5 1 -0.110000 0.000000 + 12 HD2 HP 0 0 0 5 1 0.110000 0.000000 + 13 CE1 CA 0 0 0 6 1 -0.110000 0.000000 + 14 HE1 HP 0 0 0 6 1 0.110000 0.000000 + 15 CE2 CA 0 0 0 7 1 -0.110000 0.000000 + 16 HE2 HP 0 0 0 7 1 0.110000 0.000000 + 17 CZ CA 0 0 0 8 1 -0.110000 0.000000 + 18 HZ HP 0 0 0 8 1 0.110000 0.000000 + 19 C CC 0 0 0 3 1 0.340000 0.000000 + 20 O OC 0 0 0 3 1 -0.670000 0.000000 + 21 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/PHE_N.frg b/src/data/charmm_s/PHE_N.frg index 24d1441a3b..0f9889fbbb 100644 --- a/src/data/charmm_s/PHE_N.frg +++ b/src/data/charmm_s/PHE_N.frg @@ -1,27 +1,28 @@ $PHE_N - 22 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 CG CA 0 0 3 1 0.000000 0.000000 - 11 CD1 CA 0 0 4 1 -0.110000 0.000000 - 12 HD1 HP 0 0 4 1 0.110000 0.000000 - 13 CD2 CA 0 0 5 1 -0.110000 0.000000 - 14 HD2 HP 0 0 5 1 0.110000 0.000000 - 15 CE1 CA 0 0 6 1 -0.110000 0.000000 - 16 HE1 HP 0 0 6 1 0.110000 0.000000 - 17 CE2 CA 0 0 7 1 -0.110000 0.000000 - 18 HE2 HP 0 0 7 1 0.110000 0.000000 - 19 CZ CA 0 0 8 1 -0.110000 0.000000 - 20 HZ HP 0 0 8 1 0.110000 0.000000 - 21 C C 2 1 9 1 0.510000 0.000000 - 22 O O 0 0 9 1 -0.510000 0.000000 + 22 1 1 0 +PHE_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CA 0 0 0 3 1 0.000000 0.000000 + 11 CD1 CA 0 0 0 4 1 -0.110000 0.000000 + 12 HD1 HP 0 0 0 4 1 0.110000 0.000000 + 13 CD2 CA 0 0 0 5 1 -0.110000 0.000000 + 14 HD2 HP 0 0 0 5 1 0.110000 0.000000 + 15 CE1 CA 0 0 0 6 1 -0.110000 0.000000 + 16 HE1 HP 0 0 0 6 1 0.110000 0.000000 + 17 CE2 CA 0 0 0 7 1 -0.110000 0.000000 + 18 HE2 HP 0 0 0 7 1 0.110000 0.000000 + 19 CZ CA 0 0 0 8 1 -0.110000 0.000000 + 20 HZ HP 0 0 0 8 1 0.110000 0.000000 + 21 C C 2 1 0 9 1 0.510000 0.000000 + 22 O O 0 0 0 9 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/PRO.frg b/src/data/charmm_s/PRO.frg index c865a26637..5430522b9f 100644 --- a/src/data/charmm_s/PRO.frg +++ b/src/data/charmm_s/PRO.frg @@ -1,19 +1,20 @@ $PRO - 14 - 1 N N 1 1 1 1 -0.290000 0.000000 - 2 CA CP1 0 0 1 1 0.020000 0.000000 - 3 HA HB 0 0 1 1 0.090000 0.000000 - 4 CD CP3 0 0 1 1 0.000000 0.000000 - 52HD HA 0 0 1 1 0.090000 0.000000 - 63HD HA 0 0 1 1 0.090000 0.000000 - 7 CB CP2 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 CG CP2 0 0 3 1 -0.180000 0.000000 - 112HG HA 0 0 3 1 0.090000 0.000000 - 123HG HA 0 0 3 1 0.090000 0.000000 - 13 C C 2 1 4 1 0.510000 0.000000 - 14 O O 0 0 4 1 -0.510000 0.000000 + 14 1 1 0 +PRO + 1 N N 1 1 0 1 1 -0.290000 0.000000 + 2 CA CP1 0 0 0 1 1 0.020000 0.000000 + 3 HA HB 0 0 0 1 1 0.090000 0.000000 + 4 CD CP3 0 0 0 1 1 0.000000 0.000000 + 52HD HA 0 0 0 1 1 0.090000 0.000000 + 63HD HA 0 0 0 1 1 0.090000 0.000000 + 7 CB CP2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CP2 0 0 0 3 1 -0.180000 0.000000 + 112HG HA 0 0 0 3 1 0.090000 0.000000 + 123HG HA 0 0 0 3 1 0.090000 0.000000 + 13 C C 2 1 0 4 1 0.510000 0.000000 + 14 O O 0 0 0 4 1 -0.510000 0.000000 1 2 1 4 2 3 diff --git a/src/data/charmm_s/PRO_C.frg b/src/data/charmm_s/PRO_C.frg index 94eb7121f9..ea0cc1915d 100644 --- a/src/data/charmm_s/PRO_C.frg +++ b/src/data/charmm_s/PRO_C.frg @@ -1,20 +1,21 @@ $PRO_C - 15 - 1 N N 1 1 1 1 -0.290000 0.000000 - 2 CA CP1 0 0 1 1 0.020000 0.000000 - 3 HA HB 0 0 1 1 0.090000 0.000000 - 4 CD CP3 0 0 1 1 0.000000 0.000000 - 52HD HA 0 0 1 1 0.090000 0.000000 - 63HD HA 0 0 1 1 0.090000 0.000000 - 7 CB CP2 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 CG CP2 0 0 3 1 -0.180000 0.000000 - 112HG HA 0 0 3 1 0.090000 0.000000 - 123HG HA 0 0 3 1 0.090000 0.000000 - 13 C CC 0 0 3 1 0.340000 0.000000 - 14 O OC 0 0 3 1 -0.670000 0.000000 - 15 OXT OC 0 0 3 1 -0.670000 0.000000 + 15 1 1 0 +PRO_C + 1 N N 1 1 0 1 1 -0.290000 0.000000 + 2 CA CP1 0 0 0 1 1 0.020000 0.000000 + 3 HA HB 0 0 0 1 1 0.090000 0.000000 + 4 CD CP3 0 0 0 1 1 0.000000 0.000000 + 52HD HA 0 0 0 1 1 0.090000 0.000000 + 63HD HA 0 0 0 1 1 0.090000 0.000000 + 7 CB CP2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CP2 0 0 0 3 1 -0.180000 0.000000 + 112HG HA 0 0 0 3 1 0.090000 0.000000 + 123HG HA 0 0 0 3 1 0.090000 0.000000 + 13 C CC 0 0 0 3 1 0.340000 0.000000 + 14 O OC 0 0 0 3 1 -0.670000 0.000000 + 15 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 4 2 3 diff --git a/src/data/charmm_s/PRO_N.frg b/src/data/charmm_s/PRO_N.frg index 1209210620..801ca49f31 100644 --- a/src/data/charmm_s/PRO_N.frg +++ b/src/data/charmm_s/PRO_N.frg @@ -1,21 +1,22 @@ $PRO_N - 16 - 1 N N 0 0 1 1 -0.070000 0.000000 - 22HN HC 0 0 1 1 0.240000 0.000000 - 33HN HC 0 0 1 1 0.240000 0.000000 - 4 CA CP1 0 0 1 1 0.160000 0.000000 - 5 HA HB 0 0 1 1 0.090000 0.000000 - 6 CD CP3 0 0 1 1 0.160000 0.000000 - 72HD HA 0 0 1 1 0.090000 0.000000 - 83HD HA 0 0 1 1 0.090000 0.000000 - 9 CB CP2 0 0 2 1 -0.180000 0.000000 - 102HB HA 0 0 2 1 0.090000 0.000000 - 113HB HA 0 0 2 1 0.090000 0.000000 - 12 CG CP2 0 0 3 1 -0.180000 0.000000 - 132HG HA 0 0 3 1 0.090000 0.000000 - 143HG HA 0 0 3 1 0.090000 0.000000 - 15 C C 2 1 4 1 0.510000 0.000000 - 16 O O 0 0 4 1 -0.510000 0.000000 + 16 1 1 0 +PRO_N + 1 N N 0 0 0 1 1 -0.070000 0.000000 + 22HN HC 0 0 0 1 1 0.240000 0.000000 + 33HN HC 0 0 0 1 1 0.240000 0.000000 + 4 CA CP1 0 0 0 1 1 0.160000 0.000000 + 5 HA HB 0 0 0 1 1 0.090000 0.000000 + 6 CD CP3 0 0 0 1 1 0.160000 0.000000 + 72HD HA 0 0 0 1 1 0.090000 0.000000 + 83HD HA 0 0 0 1 1 0.090000 0.000000 + 9 CB CP2 0 0 0 2 1 -0.180000 0.000000 + 102HB HA 0 0 0 2 1 0.090000 0.000000 + 113HB HA 0 0 0 2 1 0.090000 0.000000 + 12 CG CP2 0 0 0 3 1 -0.180000 0.000000 + 132HG HA 0 0 0 3 1 0.090000 0.000000 + 143HG HA 0 0 0 3 1 0.090000 0.000000 + 15 C C 2 1 0 4 1 0.510000 0.000000 + 16 O O 0 0 0 4 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/SER.frg b/src/data/charmm_s/SER.frg index 64e57ee244..5465f01010 100644 --- a/src/data/charmm_s/SER.frg +++ b/src/data/charmm_s/SER.frg @@ -1,16 +1,17 @@ $SER - 11 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 0.050000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 OG OH1 0 0 2 1 -0.660000 0.000000 - 9 HG H 0 0 2 1 0.430000 0.000000 - 10 C C 2 1 3 1 0.510000 0.000000 - 11 O O 0 0 3 1 -0.510000 0.000000 + 11 1 1 0 +SER + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 0.050000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 OG OH1 0 0 0 2 1 -0.660000 0.000000 + 9 HG H 0 0 0 2 1 0.430000 0.000000 + 10 C C 2 1 0 3 1 0.510000 0.000000 + 11 O O 0 0 0 3 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/SER_C.frg b/src/data/charmm_s/SER_C.frg index e95d026605..2366c4d671 100644 --- a/src/data/charmm_s/SER_C.frg +++ b/src/data/charmm_s/SER_C.frg @@ -1,17 +1,18 @@ $SER_C - 12 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 0.050000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 OG OH1 0 0 2 1 -0.660000 0.000000 - 9 HG H 0 0 2 1 0.430000 0.000000 - 10 C CC 0 0 3 1 0.340000 0.000000 - 11 O OC 0 0 3 1 -0.670000 0.000000 - 12 OXT OC 0 0 3 1 -0.670000 0.000000 + 12 1 1 0 +SER_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 0.050000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 OG OH1 0 0 0 2 1 -0.660000 0.000000 + 9 HG H 0 0 0 2 1 0.430000 0.000000 + 10 C CC 0 0 0 3 1 0.340000 0.000000 + 11 O OC 0 0 0 3 1 -0.670000 0.000000 + 12 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 @@ -22,4 +23,4 @@ $SER_C 5 8 8 9 10 11 - 10 12 \ No newline at end of file + 10 12 diff --git a/src/data/charmm_s/SER_N.frg b/src/data/charmm_s/SER_N.frg index 7a34c28c04..2ec3ba4bd9 100644 --- a/src/data/charmm_s/SER_N.frg +++ b/src/data/charmm_s/SER_N.frg @@ -1,18 +1,19 @@ $SER_N - 13 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 2 1 0.050000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 OG OH1 0 0 2 1 -0.660000 0.000000 - 11 HG H 0 0 2 1 0.430000 0.000000 - 12 C C 2 1 3 1 0.510000 0.000000 - 13 O O 0 0 3 1 -0.510000 0.000000 + 13 1 1 0 +SER_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 0.050000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 OG OH1 0 0 0 2 1 -0.660000 0.000000 + 11 HG H 0 0 0 2 1 0.430000 0.000000 + 12 C C 2 1 0 3 1 0.510000 0.000000 + 13 O O 0 0 0 3 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/THR.frg b/src/data/charmm_s/THR.frg index e4c6b9f191..a9e429732b 100644 --- a/src/data/charmm_s/THR.frg +++ b/src/data/charmm_s/THR.frg @@ -1,19 +1,20 @@ $THR - 14 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT1 0 0 2 1 0.140000 0.000000 - 6 HB HA 0 0 2 1 0.090000 0.000000 - 7 OG1 OH1 0 0 2 1 -0.660000 0.000000 - 8 HG1 H 0 0 2 1 0.430000 0.000000 - 9 CG2 CT3 0 0 3 1 -0.270000 0.000000 - 102HG2 HA 0 0 3 1 0.090000 0.000000 - 113HG2 HA 0 0 3 1 0.090000 0.000000 - 124HG2 HA 0 0 3 1 0.090000 0.000000 - 13 C C 2 1 4 1 0.510000 0.000000 - 14 O O 0 0 4 1 -0.510000 0.000000 + 14 1 1 0 +THR + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT1 0 0 0 2 1 0.140000 0.000000 + 6 HB HA 0 0 0 2 1 0.090000 0.000000 + 7 OG1 OH1 0 0 0 2 1 -0.660000 0.000000 + 8 HG1 H 0 0 0 2 1 0.430000 0.000000 + 9 CG2 CT3 0 0 0 3 1 -0.270000 0.000000 + 102HG2 HA 0 0 0 3 1 0.090000 0.000000 + 113HG2 HA 0 0 0 3 1 0.090000 0.000000 + 124HG2 HA 0 0 0 3 1 0.090000 0.000000 + 13 C C 2 1 0 4 1 0.510000 0.000000 + 14 O O 0 0 0 4 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/THR_C.frg b/src/data/charmm_s/THR_C.frg index f3fbe63a9b..eec8de2c32 100644 --- a/src/data/charmm_s/THR_C.frg +++ b/src/data/charmm_s/THR_C.frg @@ -1,20 +1,21 @@ $THR_C - 15 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT1 0 0 2 1 0.140000 0.000000 - 6 HB HA 0 0 2 1 0.090000 0.000000 - 7 OG1 OH1 0 0 2 1 -0.660000 0.000000 - 8 HG1 H 0 0 2 1 0.430000 0.000000 - 9 CG2 CT3 0 0 3 1 -0.270000 0.000000 - 102HG2 HA 0 0 3 1 0.090000 0.000000 - 113HG2 HA 0 0 3 1 0.090000 0.000000 - 124HG2 HA 0 0 3 1 0.090000 0.000000 - 13 C CC 0 0 3 1 0.340000 0.000000 - 14 O OC 0 0 3 1 -0.670000 0.000000 - 15 OXT OC 0 0 3 1 -0.670000 0.000000 + 15 1 1 0 +THR_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT1 0 0 0 2 1 0.140000 0.000000 + 6 HB HA 0 0 0 2 1 0.090000 0.000000 + 7 OG1 OH1 0 0 0 2 1 -0.660000 0.000000 + 8 HG1 H 0 0 0 2 1 0.430000 0.000000 + 9 CG2 CT3 0 0 0 3 1 -0.270000 0.000000 + 102HG2 HA 0 0 0 3 1 0.090000 0.000000 + 113HG2 HA 0 0 0 3 1 0.090000 0.000000 + 124HG2 HA 0 0 0 3 1 0.090000 0.000000 + 13 C CC 0 0 0 3 1 0.340000 0.000000 + 14 O OC 0 0 0 3 1 -0.670000 0.000000 + 15 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/THR_N.frg b/src/data/charmm_s/THR_N.frg index 261c8c8f31..9941435f39 100644 --- a/src/data/charmm_s/THR_N.frg +++ b/src/data/charmm_s/THR_N.frg @@ -1,21 +1,22 @@ $THR_N - 16 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT1 0 0 2 1 0.140000 0.000000 - 8 HB HA 0 0 2 1 0.090000 0.000000 - 9 OG1 OH1 0 0 2 1 -0.660000 0.000000 - 10 HG1 H 0 0 2 1 0.430000 0.000000 - 11 CG2 CT3 0 0 3 1 -0.270000 0.000000 - 122HG2 HA 0 0 3 1 0.090000 0.000000 - 133HG2 HA 0 0 3 1 0.090000 0.000000 - 144HG2 HA 0 0 3 1 0.090000 0.000000 - 15 C C 2 1 4 1 0.510000 0.000000 - 16 O O 0 0 4 1 -0.510000 0.000000 + 16 1 1 0 +THR_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT1 0 0 0 2 1 0.140000 0.000000 + 8 HB HA 0 0 0 2 1 0.090000 0.000000 + 9 OG1 OH1 0 0 0 2 1 -0.660000 0.000000 + 10 HG1 H 0 0 0 2 1 0.430000 0.000000 + 11 CG2 CT3 0 0 0 3 1 -0.270000 0.000000 + 122HG2 HA 0 0 0 3 1 0.090000 0.000000 + 133HG2 HA 0 0 0 3 1 0.090000 0.000000 + 144HG2 HA 0 0 0 3 1 0.090000 0.000000 + 15 C C 2 1 0 4 1 0.510000 0.000000 + 16 O O 0 0 0 4 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/TIP3.frg b/src/data/charmm_s/TIP3.frg index 5a77c565db..8bded83ce0 100644 --- a/src/data/charmm_s/TIP3.frg +++ b/src/data/charmm_s/TIP3.frg @@ -1,8 +1,9 @@ $TIP3 - 3 - 1 OH2 OT 0 0 1 1 -0.830000 0.000000 - 2 H1 HT 0 0 1 1 0.410000 0.000000 - 3 H2 HT 0 0 1 1 0.410000 0.000000 + 3 1 1 0 +TIP3 + 1 OH2 OT 0 0 0 1 1 -0.830000 0.000000 + 2 H1 HT 0 0 0 1 1 0.410000 0.000000 + 3 H2 HT 0 0 0 1 1 0.410000 0.000000 1 2 1 3 2 3 diff --git a/src/data/charmm_s/TP3M.frg b/src/data/charmm_s/TP3M.frg index c6c0a2001f..9bba0260e8 100644 --- a/src/data/charmm_s/TP3M.frg +++ b/src/data/charmm_s/TP3M.frg @@ -1,7 +1,8 @@ $TP3M - 3 - 1 OH2 OT 0 0 1 1 -0.830000 0.000000 - 2 H1 HT 0 0 1 1 0.410000 0.000000 - 3 H2 HT 0 0 1 1 0.410000 0.000000 + 3 1 1 0 +TP3M + 1 OH2 OT 0 0 0 1 1 -0.830000 0.000000 + 2 H1 HT 0 0 0 1 1 0.410000 0.000000 + 3 H2 HT 0 0 0 1 1 0.410000 0.000000 1 2 1 3 diff --git a/src/data/charmm_s/TRP.frg b/src/data/charmm_s/TRP.frg index c65cdf3897..6ffe1e22f8 100644 --- a/src/data/charmm_s/TRP.frg +++ b/src/data/charmm_s/TRP.frg @@ -1,29 +1,30 @@ $TRP - 24 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CY 0 0 3 1 -0.030000 0.000000 - 9 CD2 CPT 0 0 3 1 -0.020000 0.000000 - 10 CD1 CA 0 0 3 1 0.030000 0.000000 - 11 HD1 HP 0 0 3 1 0.110000 0.000000 - 12 NE1 NY 0 0 3 1 -0.610000 0.000000 - 13 HE1 H 0 0 3 1 0.380000 0.000000 - 14 CE2 CPT 0 0 3 1 0.130000 0.000000 - 15 CE3 CA 0 0 4 1 -0.110000 0.000000 - 16 HE3 HP 0 0 4 1 0.110000 0.000000 - 17 CZ2 CA 0 0 5 1 -0.110000 0.000000 - 18 HZ2 HP 0 0 5 1 0.110000 0.000000 - 19 CZ3 CA 0 0 6 1 -0.110000 0.000000 - 20 HZ3 HP 0 0 6 1 0.110000 0.000000 - 21 CH2 CA 0 0 7 1 -0.110000 0.000000 - 22 HH2 HP 0 0 7 1 0.110000 0.000000 - 23 C C 2 1 8 1 0.510000 0.000000 - 24 O O 0 0 8 1 -0.510000 0.000000 + 24 1 1 0 +TRP + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CY 0 0 0 3 1 -0.030000 0.000000 + 9 CD2 CPT 0 0 0 3 1 -0.020000 0.000000 + 10 CD1 CA 0 0 0 3 1 0.030000 0.000000 + 11 HD1 HP 0 0 0 3 1 0.110000 0.000000 + 12 NE1 NY 0 0 0 3 1 -0.610000 0.000000 + 13 HE1 H 0 0 0 3 1 0.380000 0.000000 + 14 CE2 CPT 0 0 0 3 1 0.130000 0.000000 + 15 CE3 CA 0 0 0 4 1 -0.110000 0.000000 + 16 HE3 HP 0 0 0 4 1 0.110000 0.000000 + 17 CZ2 CA 0 0 0 5 1 -0.110000 0.000000 + 18 HZ2 HP 0 0 0 5 1 0.110000 0.000000 + 19 CZ3 CA 0 0 0 6 1 -0.110000 0.000000 + 20 HZ3 HP 0 0 0 6 1 0.110000 0.000000 + 21 CH2 CA 0 0 0 7 1 -0.110000 0.000000 + 22 HH2 HP 0 0 0 7 1 0.110000 0.000000 + 23 C C 2 1 0 8 1 0.510000 0.000000 + 24 O O 0 0 0 8 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/TRP_C.frg b/src/data/charmm_s/TRP_C.frg index 5efa2d32ff..bddefb11dd 100644 --- a/src/data/charmm_s/TRP_C.frg +++ b/src/data/charmm_s/TRP_C.frg @@ -1,30 +1,31 @@ $TRP_C - 25 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CY 0 0 3 1 -0.030000 0.000000 - 9 CD2 CPT 0 0 3 1 -0.020000 0.000000 - 10 CD1 CA 0 0 3 1 0.030000 0.000000 - 11 HD1 HP 0 0 3 1 0.110000 0.000000 - 12 NE1 NY 0 0 3 1 -0.610000 0.000000 - 13 HE1 H 0 0 3 1 0.380000 0.000000 - 14 CE2 CPT 0 0 3 1 0.130000 0.000000 - 15 CE3 CA 0 0 4 1 -0.110000 0.000000 - 16 HE3 HP 0 0 4 1 0.110000 0.000000 - 17 CZ2 CA 0 0 5 1 -0.110000 0.000000 - 18 HZ2 HP 0 0 5 1 0.110000 0.000000 - 19 CZ3 CA 0 0 6 1 -0.110000 0.000000 - 20 HZ3 HP 0 0 6 1 0.110000 0.000000 - 21 CH2 CA 0 0 7 1 -0.110000 0.000000 - 22 HH2 HP 0 0 7 1 0.110000 0.000000 - 23 C CC 0 0 3 1 0.340000 0.000000 - 24 O OC 0 0 3 1 -0.670000 0.000000 - 25 OXT OC 0 0 3 1 -0.670000 0.000000 + 25 1 1 0 +TRP_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CY 0 0 0 3 1 -0.030000 0.000000 + 9 CD2 CPT 0 0 0 3 1 -0.020000 0.000000 + 10 CD1 CA 0 0 0 3 1 0.030000 0.000000 + 11 HD1 HP 0 0 0 3 1 0.110000 0.000000 + 12 NE1 NY 0 0 0 3 1 -0.610000 0.000000 + 13 HE1 H 0 0 0 3 1 0.380000 0.000000 + 14 CE2 CPT 0 0 0 3 1 0.130000 0.000000 + 15 CE3 CA 0 0 0 4 1 -0.110000 0.000000 + 16 HE3 HP 0 0 0 4 1 0.110000 0.000000 + 17 CZ2 CA 0 0 0 5 1 -0.110000 0.000000 + 18 HZ2 HP 0 0 0 5 1 0.110000 0.000000 + 19 CZ3 CA 0 0 0 6 1 -0.110000 0.000000 + 20 HZ3 HP 0 0 0 6 1 0.110000 0.000000 + 21 CH2 CA 0 0 0 7 1 -0.110000 0.000000 + 22 HH2 HP 0 0 0 7 1 0.110000 0.000000 + 23 C CC 0 0 0 3 1 0.340000 0.000000 + 24 O OC 0 0 0 3 1 -0.670000 0.000000 + 25 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/TRP_N.frg b/src/data/charmm_s/TRP_N.frg index 51028f5627..a70021d88a 100644 --- a/src/data/charmm_s/TRP_N.frg +++ b/src/data/charmm_s/TRP_N.frg @@ -1,31 +1,32 @@ $TRP_N - 26 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 CG CY 0 0 3 1 -0.030000 0.000000 - 11 CD2 CPT 0 0 3 1 -0.020000 0.000000 - 12 CD1 CA 0 0 3 1 0.030000 0.000000 - 13 HD1 HP 0 0 3 1 0.110000 0.000000 - 14 NE1 NY 0 0 3 1 -0.610000 0.000000 - 15 HE1 H 0 0 3 1 0.380000 0.000000 - 16 CE2 CPT 0 0 3 1 0.130000 0.000000 - 17 CE3 CA 0 0 4 1 -0.110000 0.000000 - 18 HE3 HP 0 0 4 1 0.110000 0.000000 - 19 CZ2 CA 0 0 5 1 -0.110000 0.000000 - 20 HZ2 HP 0 0 5 1 0.110000 0.000000 - 21 CZ3 CA 0 0 6 1 -0.110000 0.000000 - 22 HZ3 HP 0 0 6 1 0.110000 0.000000 - 23 CH2 CA 0 0 7 1 -0.110000 0.000000 - 24 HH2 HP 0 0 7 1 0.110000 0.000000 - 25 C C 2 1 8 1 0.510000 0.000000 - 26 O O 0 0 8 1 -0.510000 0.000000 + 26 1 1 0 +TRP_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CY 0 0 0 3 1 -0.030000 0.000000 + 11 CD2 CPT 0 0 0 3 1 -0.020000 0.000000 + 12 CD1 CA 0 0 0 3 1 0.030000 0.000000 + 13 HD1 HP 0 0 0 3 1 0.110000 0.000000 + 14 NE1 NY 0 0 0 3 1 -0.610000 0.000000 + 15 HE1 H 0 0 0 3 1 0.380000 0.000000 + 16 CE2 CPT 0 0 0 3 1 0.130000 0.000000 + 17 CE3 CA 0 0 0 4 1 -0.110000 0.000000 + 18 HE3 HP 0 0 0 4 1 0.110000 0.000000 + 19 CZ2 CA 0 0 0 5 1 -0.110000 0.000000 + 20 HZ2 HP 0 0 0 5 1 0.110000 0.000000 + 21 CZ3 CA 0 0 0 6 1 -0.110000 0.000000 + 22 HZ3 HP 0 0 0 6 1 0.110000 0.000000 + 23 CH2 CA 0 0 0 7 1 -0.110000 0.000000 + 24 HH2 HP 0 0 0 7 1 0.110000 0.000000 + 25 C C 2 1 0 8 1 0.510000 0.000000 + 26 O O 0 0 0 8 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/TYR.frg b/src/data/charmm_s/TYR.frg index fd1d150127..fbf0d621a9 100644 --- a/src/data/charmm_s/TYR.frg +++ b/src/data/charmm_s/TYR.frg @@ -1,26 +1,27 @@ $TYR - 21 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CA 0 0 3 1 0.000000 0.000000 - 9 CD1 CA 0 0 4 1 -0.110000 0.000000 - 10 HD1 HP 0 0 4 1 0.110000 0.000000 - 11 CD2 CA 0 0 5 1 -0.110000 0.000000 - 12 HD2 HP 0 0 5 1 0.110000 0.000000 - 13 CE1 CA 0 0 6 1 -0.110000 0.000000 - 14 HE1 HP 0 0 6 1 0.110000 0.000000 - 15 CE2 CA 0 0 7 1 -0.110000 0.000000 - 16 HE2 HP 0 0 7 1 0.110000 0.000000 - 17 CZ CA 0 0 8 1 0.110000 0.000000 - 18 OH OH1 0 0 8 1 -0.540000 0.000000 - 19 HH H 0 0 8 1 0.430000 0.000000 - 20 C C 2 1 9 1 0.510000 0.000000 - 21 O O 0 0 9 1 -0.510000 0.000000 + 21 1 1 0 +TYR + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CA 0 0 0 3 1 0.000000 0.000000 + 9 CD1 CA 0 0 0 4 1 -0.110000 0.000000 + 10 HD1 HP 0 0 0 4 1 0.110000 0.000000 + 11 CD2 CA 0 0 0 5 1 -0.110000 0.000000 + 12 HD2 HP 0 0 0 5 1 0.110000 0.000000 + 13 CE1 CA 0 0 0 6 1 -0.110000 0.000000 + 14 HE1 HP 0 0 0 6 1 0.110000 0.000000 + 15 CE2 CA 0 0 0 7 1 -0.110000 0.000000 + 16 HE2 HP 0 0 0 7 1 0.110000 0.000000 + 17 CZ CA 0 0 0 8 1 0.110000 0.000000 + 18 OH OH1 0 0 0 8 1 -0.540000 0.000000 + 19 HH H 0 0 0 8 1 0.430000 0.000000 + 20 C C 2 1 0 9 1 0.510000 0.000000 + 21 O O 0 0 0 9 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/TYR_C.frg b/src/data/charmm_s/TYR_C.frg index 9964c38848..4b48c55bd5 100644 --- a/src/data/charmm_s/TYR_C.frg +++ b/src/data/charmm_s/TYR_C.frg @@ -1,27 +1,28 @@ $TYR_C - 22 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 2 1 0.090000 0.000000 - 8 CG CA 0 0 3 1 0.000000 0.000000 - 9 CD1 CA 0 0 4 1 -0.110000 0.000000 - 10 HD1 HP 0 0 4 1 0.110000 0.000000 - 11 CD2 CA 0 0 5 1 -0.110000 0.000000 - 12 HD2 HP 0 0 5 1 0.110000 0.000000 - 13 CE1 CA 0 0 6 1 -0.110000 0.000000 - 14 HE1 HP 0 0 6 1 0.110000 0.000000 - 15 CE2 CA 0 0 7 1 -0.110000 0.000000 - 16 HE2 HP 0 0 7 1 0.110000 0.000000 - 17 CZ CA 0 0 8 1 0.110000 0.000000 - 18 OH OH1 0 0 8 1 -0.540000 0.000000 - 19 HH H 0 0 8 1 0.430000 0.000000 - 20 C CC 0 0 3 1 0.340000 0.000000 - 21 O OC 0 0 3 1 -0.670000 0.000000 - 22 OXT OC 0 0 3 1 -0.670000 0.000000 + 22 1 1 0 +TYR_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CA 0 0 0 3 1 0.000000 0.000000 + 9 CD1 CA 0 0 0 4 1 -0.110000 0.000000 + 10 HD1 HP 0 0 0 4 1 0.110000 0.000000 + 11 CD2 CA 0 0 0 5 1 -0.110000 0.000000 + 12 HD2 HP 0 0 0 5 1 0.110000 0.000000 + 13 CE1 CA 0 0 0 6 1 -0.110000 0.000000 + 14 HE1 HP 0 0 0 6 1 0.110000 0.000000 + 15 CE2 CA 0 0 0 7 1 -0.110000 0.000000 + 16 HE2 HP 0 0 0 7 1 0.110000 0.000000 + 17 CZ CA 0 0 0 8 1 0.110000 0.000000 + 18 OH OH1 0 0 0 8 1 -0.540000 0.000000 + 19 HH H 0 0 0 8 1 0.430000 0.000000 + 20 C CC 0 0 0 3 1 0.340000 0.000000 + 21 O OC 0 0 0 3 1 -0.670000 0.000000 + 22 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/TYR_N.frg b/src/data/charmm_s/TYR_N.frg index 61ccaa4e9b..d7f167b9b9 100644 --- a/src/data/charmm_s/TYR_N.frg +++ b/src/data/charmm_s/TYR_N.frg @@ -1,28 +1,29 @@ $TYR_N - 23 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 2 1 0.090000 0.000000 - 10 CG CA 0 0 3 1 0.000000 0.000000 - 11 CD1 CA 0 0 4 1 -0.110000 0.000000 - 12 HD1 HP 0 0 4 1 0.110000 0.000000 - 13 CD2 CA 0 0 5 1 -0.110000 0.000000 - 14 HD2 HP 0 0 5 1 0.110000 0.000000 - 15 CE1 CA 0 0 6 1 -0.110000 0.000000 - 16 HE1 HP 0 0 6 1 0.110000 0.000000 - 17 CE2 CA 0 0 7 1 -0.110000 0.000000 - 18 HE2 HP 0 0 7 1 0.110000 0.000000 - 19 CZ CA 0 0 8 1 0.110000 0.000000 - 20 OH OH1 0 0 8 1 -0.540000 0.000000 - 21 HH H 0 0 8 1 0.430000 0.000000 - 22 C C 2 1 9 1 0.510000 0.000000 - 23 O O 0 0 9 1 -0.510000 0.000000 + 23 1 1 0 +TYR_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CA 0 0 0 3 1 0.000000 0.000000 + 11 CD1 CA 0 0 0 4 1 -0.110000 0.000000 + 12 HD1 HP 0 0 0 4 1 0.110000 0.000000 + 13 CD2 CA 0 0 0 5 1 -0.110000 0.000000 + 14 HD2 HP 0 0 0 5 1 0.110000 0.000000 + 15 CE1 CA 0 0 0 6 1 -0.110000 0.000000 + 16 HE1 HP 0 0 0 6 1 0.110000 0.000000 + 17 CE2 CA 0 0 0 7 1 -0.110000 0.000000 + 18 HE2 HP 0 0 0 7 1 0.110000 0.000000 + 19 CZ CA 0 0 0 8 1 0.110000 0.000000 + 20 OH OH1 0 0 0 8 1 -0.540000 0.000000 + 21 HH H 0 0 0 8 1 0.430000 0.000000 + 22 C C 2 1 0 9 1 0.510000 0.000000 + 23 O O 0 0 0 9 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/VAL.frg b/src/data/charmm_s/VAL.frg index a8c915a380..b8e4ac3801 100644 --- a/src/data/charmm_s/VAL.frg +++ b/src/data/charmm_s/VAL.frg @@ -1,21 +1,22 @@ $VAL - 16 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT1 0 0 2 1 -0.090000 0.000000 - 6 HB HA 0 0 2 1 0.090000 0.000000 - 7 CG1 CT3 0 0 3 1 -0.270000 0.000000 - 82HG1 HA 0 0 3 1 0.090000 0.000000 - 93HG1 HA 0 0 3 1 0.090000 0.000000 - 104HG1 HA 0 0 3 1 0.090000 0.000000 - 11 CG2 CT3 0 0 4 1 -0.270000 0.000000 - 122HG2 HA 0 0 4 1 0.090000 0.000000 - 133HG2 HA 0 0 4 1 0.090000 0.000000 - 144HG2 HA 0 0 4 1 0.090000 0.000000 - 15 C C 2 1 5 1 0.510000 0.000000 - 16 O O 0 0 5 1 -0.510000 0.000000 + 16 1 1 0 +VAL + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT1 0 0 0 2 1 -0.090000 0.000000 + 6 HB HA 0 0 0 2 1 0.090000 0.000000 + 7 CG1 CT3 0 0 0 3 1 -0.270000 0.000000 + 82HG1 HA 0 0 0 3 1 0.090000 0.000000 + 93HG1 HA 0 0 0 3 1 0.090000 0.000000 + 104HG1 HA 0 0 0 3 1 0.090000 0.000000 + 11 CG2 CT3 0 0 0 4 1 -0.270000 0.000000 + 122HG2 HA 0 0 0 4 1 0.090000 0.000000 + 133HG2 HA 0 0 0 4 1 0.090000 0.000000 + 144HG2 HA 0 0 0 4 1 0.090000 0.000000 + 15 C C 2 1 0 5 1 0.510000 0.000000 + 16 O O 0 0 0 5 1 -0.510000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/VAL_C.frg b/src/data/charmm_s/VAL_C.frg index 053970d6a0..928fe56a2c 100644 --- a/src/data/charmm_s/VAL_C.frg +++ b/src/data/charmm_s/VAL_C.frg @@ -1,22 +1,23 @@ $VAL_C - 17 - 1 N NH1 1 1 1 1 -0.470000 0.000000 - 2 H H 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 1 1 0.090000 0.000000 - 5 CB CT1 0 0 2 1 -0.090000 0.000000 - 6 HB HA 0 0 2 1 0.090000 0.000000 - 7 CG1 CT3 0 0 3 1 -0.270000 0.000000 - 82HG1 HA 0 0 3 1 0.090000 0.000000 - 93HG1 HA 0 0 3 1 0.090000 0.000000 - 104HG1 HA 0 0 3 1 0.090000 0.000000 - 11 CG2 CT3 0 0 4 1 -0.270000 0.000000 - 122HG2 HA 0 0 4 1 0.090000 0.000000 - 133HG2 HA 0 0 4 1 0.090000 0.000000 - 144HG2 HA 0 0 4 1 0.090000 0.000000 - 15 C CC 0 0 3 1 0.340000 0.000000 - 16 O OC 0 0 3 1 -0.670000 0.000000 - 17 OXT OC 0 0 3 1 -0.670000 0.000000 + 17 1 1 0 +VAL_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT1 0 0 0 2 1 -0.090000 0.000000 + 6 HB HA 0 0 0 2 1 0.090000 0.000000 + 7 CG1 CT3 0 0 0 3 1 -0.270000 0.000000 + 82HG1 HA 0 0 0 3 1 0.090000 0.000000 + 93HG1 HA 0 0 0 3 1 0.090000 0.000000 + 104HG1 HA 0 0 0 3 1 0.090000 0.000000 + 11 CG2 CT3 0 0 0 4 1 -0.270000 0.000000 + 122HG2 HA 0 0 0 4 1 0.090000 0.000000 + 133HG2 HA 0 0 0 4 1 0.090000 0.000000 + 144HG2 HA 0 0 0 4 1 0.090000 0.000000 + 15 C CC 0 0 0 3 1 0.340000 0.000000 + 16 O OC 0 0 0 3 1 -0.670000 0.000000 + 17 OXT OC 0 0 0 3 1 -0.670000 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_s/VAL_N.frg b/src/data/charmm_s/VAL_N.frg index 5bb97098b7..e73f5d3c14 100644 --- a/src/data/charmm_s/VAL_N.frg +++ b/src/data/charmm_s/VAL_N.frg @@ -1,23 +1,24 @@ -$VAL - 18 - 1 N NH3 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 1 1 0.100000 0.000000 - 7 CB CT1 0 0 2 1 -0.090000 0.000000 - 8 HB HA 0 0 2 1 0.090000 0.000000 - 9 CG1 CT3 0 0 3 1 -0.270000 0.000000 - 102HG1 HA 0 0 3 1 0.090000 0.000000 - 113HG1 HA 0 0 3 1 0.090000 0.000000 - 124HG1 HA 0 0 3 1 0.090000 0.000000 - 13 CG2 CT3 0 0 4 1 -0.270000 0.000000 - 142HG2 HA 0 0 4 1 0.090000 0.000000 - 153HG2 HA 0 0 4 1 0.090000 0.000000 - 164HG2 HA 0 0 4 1 0.090000 0.000000 - 17 C C 2 1 5 1 0.510000 0.000000 - 18 O O 0 0 5 1 -0.510000 0.000000 +$VAL_N + 18 1 1 0 +VAL_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT1 0 0 0 2 1 -0.090000 0.000000 + 8 HB HA 0 0 0 2 1 0.090000 0.000000 + 9 CG1 CT3 0 0 0 3 1 -0.270000 0.000000 + 102HG1 HA 0 0 0 3 1 0.090000 0.000000 + 113HG1 HA 0 0 0 3 1 0.090000 0.000000 + 124HG1 HA 0 0 0 3 1 0.090000 0.000000 + 13 CG2 CT3 0 0 0 4 1 -0.270000 0.000000 + 142HG2 HA 0 0 0 4 1 0.090000 0.000000 + 153HG2 HA 0 0 0 4 1 0.090000 0.000000 + 164HG2 HA 0 0 0 4 1 0.090000 0.000000 + 17 C C 2 1 0 5 1 0.510000 0.000000 + 18 O O 0 0 0 5 1 -0.510000 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_s/ZN2.frg b/src/data/charmm_s/ZN2.frg index 664ef394eb..0b7245b026 100644 --- a/src/data/charmm_s/ZN2.frg +++ b/src/data/charmm_s/ZN2.frg @@ -1,3 +1,4 @@ $ZN2 - 1 - 1 ZN ZN 0 0 1 1 2.000000 0.000000 + 1 1 1 0 +ZN2 + 1 ZN ZN 0 0 0 1 1 2.000000 0.000000