From 218a2ae117cae0f80bda20d3d6183497db95a5a3 Mon Sep 17 00:00:00 2001 From: Kurt Glaesmann Date: Wed, 24 Jun 2009 17:01:49 +0000 Subject: [PATCH] Add some *.sgm files --- src/data/amber_s/HSE.sgm | 209 +++++++++++++++++++++++++++ src/data/charmm_s/ALA.sgm | 101 +++++++++++++ src/data/charmm_s/ARG.sgm | 279 ++++++++++++++++++++++++++++++++++++ src/data/charmm_s/ASN.sgm | 153 ++++++++++++++++++++ src/data/charmm_s/ASP.sgm | 127 ++++++++++++++++ src/data/charmm_s/CYX.sgm | 101 +++++++++++++ src/data/charmm_s/GLU.sgm | 169 ++++++++++++++++++++++ src/data/charmm_s/GLU_N.sgm | 199 +++++++++++++++++++++++++ src/data/charmm_s/GLY.sgm | 59 ++++++++ src/data/charmm_s/HSE.sgm | 207 ++++++++++++++++++++++++++ src/data/charmm_s/ILE.sgm | 227 +++++++++++++++++++++++++++++ src/data/charmm_s/LEU.sgm | 227 +++++++++++++++++++++++++++++ src/data/charmm_s/LYS.sgm | 269 ++++++++++++++++++++++++++++++++++ src/data/charmm_s/MET.sgm | 185 ++++++++++++++++++++++++ src/data/charmm_s/PHE.sgm | 239 ++++++++++++++++++++++++++++++ src/data/charmm_s/PRO.sgm | 185 ++++++++++++++++++++++++ src/data/charmm_s/SER.sgm | 113 +++++++++++++++ src/data/charmm_s/THR.sgm | 155 ++++++++++++++++++++ src/data/charmm_s/THR_C.sgm | 169 ++++++++++++++++++++++ src/data/charmm_s/TYR.sgm | 249 ++++++++++++++++++++++++++++++++ 20 files changed, 3622 insertions(+) create mode 100644 src/data/amber_s/HSE.sgm create mode 100644 src/data/charmm_s/ALA.sgm create mode 100644 src/data/charmm_s/ARG.sgm create mode 100644 src/data/charmm_s/ASN.sgm create mode 100644 src/data/charmm_s/ASP.sgm create mode 100644 src/data/charmm_s/CYX.sgm create mode 100644 src/data/charmm_s/GLU.sgm create mode 100644 src/data/charmm_s/GLU_N.sgm create mode 100644 src/data/charmm_s/GLY.sgm create mode 100644 src/data/charmm_s/HSE.sgm create mode 100644 src/data/charmm_s/ILE.sgm create mode 100644 src/data/charmm_s/LEU.sgm create mode 100644 src/data/charmm_s/LYS.sgm create mode 100644 src/data/charmm_s/MET.sgm create mode 100644 src/data/charmm_s/PHE.sgm create mode 100644 src/data/charmm_s/PRO.sgm create mode 100644 src/data/charmm_s/SER.sgm create mode 100644 src/data/charmm_s/THR.sgm create mode 100644 src/data/charmm_s/THR_C.sgm create mode 100644 src/data/charmm_s/TYR.sgm diff --git a/src/data/amber_s/HSE.sgm b/src/data/amber_s/HSE.sgm new file mode 100644 index 0000000000..56d39f092f --- /dev/null +++ b/src/data/amber_s/HSE.sgm @@ -0,0 +1,209 @@ +# This is an automatically generated segment file +# 06/22/09 12:39:57 + 4.600000 + 17 17 27 37 4 0 1 1 + 0.000000 + 1 N 1 1 0 1 1 + N -0.340000 0.000000 + 2 HN 0 0 0 1 1 + H 0.270000 0.000000 + 3 CA 0 0 0 1 1 + CT 0.020000 0.000000 + 4 HA 0 0 0 1 1 + H1 0.050000 0.000000 + 5 NE2 0 5 0 1 1 + NA -0.410000 0.000000 + 6 HE2 0 0 0 1 1 + H 0.270000 0.000000 + 7 CD2 0 5 0 1 1 + CW 0.020000 0.000000 + 8 HD2 0 0 0 1 1 + H4 0.050000 0.000000 + 9 ND1 0 5 0 1 1 + NB -0.140000 0.000000 + 10 CG 0 5 0 1 1 + CC 0.070000 0.000000 + 11 CE1 0 5 0 1 1 + CR 0.090000 0.000000 + 12 HE1 0 0 0 1 1 + H5 0.050000 0.000000 + 13 CB 0 0 0 1 1 + CT -0.100000 0.000000 + 14 HB1 0 0 0 1 1 + HC 0.050000 0.000000 + 15 HB2 0 0 0 1 1 + HC 0.050000 0.000000 + 16 C 4 1 0 1 1 + C 0.570000 0.000000 + 17 O 0 0 0 1 1 + O -0.570000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 13 0 0 + 0.000000 0.00000E+00 + 5 3 16 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 11 0 0 + 0.000000 0.00000E+00 + 9 7 8 0 0 + 0.000000 0.00000E+00 + 10 7 10 0 0 + 0.000000 0.00000E+00 + 11 9 10 0 0 + 0.000000 0.00000E+00 + 12 9 11 0 0 + 0.000000 0.00000E+00 + 13 10 13 0 0 + 0.000000 0.00000E+00 + 14 11 12 0 0 + 0.000000 0.00000E+00 + 15 13 14 0 0 + 0.000000 0.00000E+00 + 16 13 15 0 0 + 0.000000 0.00000E+00 + 17 16 17 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 13 0 0 + 0.000000 0.00000E+00 + 4 1 3 16 0 0 + 0.000000 0.00000E+00 + 5 4 3 13 0 0 + 0.000000 0.00000E+00 + 6 4 3 16 0 0 + 0.000000 0.00000E+00 + 7 13 3 16 0 0 + 0.000000 0.00000E+00 + 8 6 5 7 0 0 + 0.000000 0.00000E+00 + 9 6 5 11 0 0 + 0.000000 0.00000E+00 + 10 7 5 11 0 0 + 0.000000 0.00000E+00 + 11 5 7 8 0 0 + 0.000000 0.00000E+00 + 12 5 7 10 0 0 + 0.000000 0.00000E+00 + 13 8 7 10 0 0 + 0.000000 0.00000E+00 + 14 10 9 11 0 0 + 0.000000 0.00000E+00 + 15 7 10 9 0 0 + 0.000000 0.00000E+00 + 16 7 10 13 0 0 + 0.000000 0.00000E+00 + 17 9 10 13 0 0 + 0.000000 0.00000E+00 + 18 5 11 9 0 0 + 0.000000 0.00000E+00 + 19 5 11 12 0 0 + 0.000000 0.00000E+00 + 20 9 11 12 0 0 + 0.000000 0.00000E+00 + 21 3 13 10 0 0 + 0.000000 0.00000E+00 + 22 3 13 14 0 0 + 0.000000 0.00000E+00 + 23 3 13 15 0 0 + 0.000000 0.00000E+00 + 24 10 13 14 0 0 + 0.000000 0.00000E+00 + 25 10 13 15 0 0 + 0.000000 0.00000E+00 + 26 14 13 15 0 0 + 0.000000 0.00000E+00 + 27 3 16 17 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 13 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 16 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 13 10 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 13 15 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 13 10 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 13 15 0 0 + 0 0.000000 0.00000E+00 + 10 16 3 13 10 0 0 + 0 0.000000 0.00000E+00 + 11 16 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 12 16 3 13 15 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 16 17 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 16 17 0 0 + 0 0.000000 0.00000E+00 + 15 13 3 16 17 0 0 + 0 0.000000 0.00000E+00 + 16 6 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 17 6 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 18 11 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 19 11 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 20 6 5 11 9 0 0 + 0 0.000000 0.00000E+00 + 21 6 5 11 12 0 0 + 0 0.000000 0.00000E+00 + 22 7 5 11 9 0 0 + 0 0.000000 0.00000E+00 + 23 7 5 11 12 0 0 + 0 0.000000 0.00000E+00 + 24 5 7 10 9 0 0 + 0 0.000000 0.00000E+00 + 25 5 7 10 13 0 0 + 0 0.000000 0.00000E+00 + 26 8 7 10 9 0 0 + 0 0.000000 0.00000E+00 + 27 8 7 10 13 0 0 + 0 0.000000 0.00000E+00 + 28 11 9 10 7 0 0 + 0 0.000000 0.00000E+00 + 29 11 9 10 13 0 0 + 0 0.000000 0.00000E+00 + 30 10 9 11 5 0 0 + 0 0.000000 0.00000E+00 + 31 10 9 11 12 0 0 + 0 0.000000 0.00000E+00 + 32 7 10 13 3 0 0 + 0 0.000000 0.00000E+00 + 33 7 10 13 14 0 0 + 0 0.000000 0.00000E+00 + 34 7 10 13 15 0 0 + 0 0.000000 0.00000E+00 + 35 9 10 13 3 0 0 + 0 0.000000 0.00000E+00 + 36 9 10 13 14 0 0 + 0 0.000000 0.00000E+00 + 37 9 10 13 15 0 0 + 0 0.000000 0.00000E+00 + 1 7 11 5 6 0 0 + 0 0.000000 0.00000E+00 + 2 5 10 7 8 0 0 + 0 0.000000 0.00000E+00 + 3 13 7 10 9 0 0 + 0 0.000000 0.00000E+00 + 4 5 9 11 12 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/ALA.sgm b/src/data/charmm_s/ALA.sgm new file mode 100644 index 0000000000..7f7efd2dae --- /dev/null +++ b/src/data/charmm_s/ALA.sgm @@ -0,0 +1,101 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 10 9 14 15 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT3 0.270000 0.000000 + 62HB 0 0 2 1 0 + HA 0.090000 0.000000 + 73HB 0 0 2 1 0 + HA 0.090000 0.000000 + 84HB 0 0 2 1 0 + HA 0.090000 0.000000 + 9 C 2 1 3 1 0 + C 0.510000 0.000000 + 10 O 0 0 3 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 9 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 8 0 0 + 0.000000 0.00000E+00 + 9 9 10 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 9 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 9 0 0 + 0.000000 0.00000E+00 + 7 5 3 9 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 8 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 8 0 0 + 0.000000 0.00000E+00 + 13 7 5 8 0 0 + 0.000000 0.00000E+00 + 14 3 9 10 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 9 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 10 9 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 9 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 9 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 9 10 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 9 10 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 9 10 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/ARG.sgm b/src/data/charmm_s/ARG.sgm new file mode 100644 index 0000000000..c07b3c4eca --- /dev/null +++ b/src/data/charmm_s/ARG.sgm @@ -0,0 +1,279 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 24 23 38 51 1 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT2 0.180000 0.000000 + 62HB 0 0 2 1 0 + HA 0.090000 0.000000 + 73HB 0 0 2 1 0 + HA 0.090000 0.000000 + 8 CG 0 0 3 1 0 + CT2 0.180000 0.000000 + 92HG 0 0 3 1 0 + HA 0.090000 0.000000 + 103HG 0 0 3 1 0 + HA 0.090000 0.000000 + 11 CD 0 0 4 1 0 + CT2 0.200000 0.000000 + 122HD 0 0 4 1 0 + HA 0.090000 0.000000 + 133HD 0 0 4 1 0 + HA 0.090000 0.000000 + 14 NE 0 0 4 1 0 + NC2 0.700000 0.000000 + 15 HE 0 0 4 1 0 + HC 0.440000 0.000000 + 16 CZ 0 1 4 1 0 + C 0.640000 0.000000 + 17 NH1 0 0 4 1 0 + NC2 0.800000 0.000000 + 182HH1 0 0 4 1 0 + HC 0.460000 0.000000 + 193HH1 0 0 4 1 0 + HC 0.460000 0.000000 + 20 NH2 0 0 4 1 0 + NC2 0.800000 0.000000 + 212HH2 0 0 4 1 0 + HC 0.460000 0.000000 + 223HH2 0 0 4 1 0 + HC 0.460000 0.000000 + 23 C 2 1 5 1 0 + C 0.510000 0.000000 + 24 O 0 0 5 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 23 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 8 0 0 + 0.000000 0.00000E+00 + 9 8 9 0 0 + 0.000000 0.00000E+00 + 10 8 10 0 0 + 0.000000 0.00000E+00 + 11 8 11 0 0 + 0.000000 0.00000E+00 + 12 11 12 0 0 + 0.000000 0.00000E+00 + 13 11 13 0 0 + 0.000000 0.00000E+00 + 14 11 14 0 0 + 0.000000 0.00000E+00 + 15 14 15 0 0 + 0.000000 0.00000E+00 + 16 14 16 0 0 + 0.000000 0.00000E+00 + 17 16 17 0 0 + 0.000000 0.00000E+00 + 18 16 20 0 0 + 0.000000 0.00000E+00 + 19 17 18 0 0 + 0.000000 0.00000E+00 + 20 17 19 0 0 + 0.000000 0.00000E+00 + 21 20 21 0 0 + 0.000000 0.00000E+00 + 22 20 22 0 0 + 0.000000 0.00000E+00 + 23 23 24 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 23 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 23 0 0 + 0.000000 0.00000E+00 + 7 5 3 23 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 8 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 8 0 0 + 0.000000 0.00000E+00 + 13 7 5 8 0 0 + 0.000000 0.00000E+00 + 14 5 8 9 0 0 + 0.000000 0.00000E+00 + 15 5 8 10 0 0 + 0.000000 0.00000E+00 + 16 5 8 11 0 0 + 0.000000 0.00000E+00 + 17 9 8 10 0 0 + 0.000000 0.00000E+00 + 18 9 8 11 0 0 + 0.000000 0.00000E+00 + 19 10 8 11 0 0 + 0.000000 0.00000E+00 + 20 8 11 12 0 0 + 0.000000 0.00000E+00 + 21 8 11 13 0 0 + 0.000000 0.00000E+00 + 22 8 11 14 0 0 + 0.000000 0.00000E+00 + 23 12 11 13 0 0 + 0.000000 0.00000E+00 + 24 12 11 14 0 0 + 0.000000 0.00000E+00 + 25 13 11 14 0 0 + 0.000000 0.00000E+00 + 26 11 14 15 0 0 + 0.000000 0.00000E+00 + 27 11 14 16 0 0 + 0.000000 0.00000E+00 + 28 15 14 16 0 0 + 0.000000 0.00000E+00 + 29 14 16 17 0 0 + 0.000000 0.00000E+00 + 30 14 16 20 0 0 + 0.000000 0.00000E+00 + 31 17 16 20 0 0 + 0.000000 0.00000E+00 + 32 16 17 18 0 0 + 0.000000 0.00000E+00 + 33 16 17 19 0 0 + 0.000000 0.00000E+00 + 34 18 17 19 0 0 + 0.000000 0.00000E+00 + 35 16 20 21 0 0 + 0.000000 0.00000E+00 + 36 16 20 22 0 0 + 0.000000 0.00000E+00 + 37 21 20 22 0 0 + 0.000000 0.00000E+00 + 38 3 23 24 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 23 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 10 23 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 23 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 23 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 23 24 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 23 24 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 23 24 0 0 + 0 0.000000 0.00000E+00 + 16 3 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 17 3 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 18 3 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 19 6 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 20 6 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 21 6 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 22 7 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 23 7 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 24 7 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 25 5 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 26 5 8 11 13 0 0 + 0 0.000000 0.00000E+00 + 27 5 8 11 14 0 0 + 0 0.000000 0.00000E+00 + 28 9 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 29 9 8 11 13 0 0 + 0 0.000000 0.00000E+00 + 30 9 8 11 14 0 0 + 0 0.000000 0.00000E+00 + 31 10 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 32 10 8 11 13 0 0 + 0 0.000000 0.00000E+00 + 33 10 8 11 14 0 0 + 0 0.000000 0.00000E+00 + 34 8 11 14 15 0 0 + 0 0.000000 0.00000E+00 + 35 8 11 14 16 0 0 + 0 0.000000 0.00000E+00 + 36 12 11 14 15 0 0 + 0 0.000000 0.00000E+00 + 37 12 11 14 16 0 0 + 0 0.000000 0.00000E+00 + 38 13 11 14 15 0 0 + 0 0.000000 0.00000E+00 + 39 13 11 14 16 0 0 + 0 0.000000 0.00000E+00 + 40 11 14 16 17 0 0 + 0 0.000000 0.00000E+00 + 41 11 14 16 20 0 0 + 0 0.000000 0.00000E+00 + 42 15 14 16 17 0 0 + 0 0.000000 0.00000E+00 + 43 15 14 16 20 0 0 + 0 0.000000 0.00000E+00 + 44 14 16 17 18 0 0 + 0 0.000000 0.00000E+00 + 45 14 16 17 19 0 0 + 0 0.000000 0.00000E+00 + 46 20 16 17 18 0 0 + 0 0.000000 0.00000E+00 + 47 20 16 17 19 0 0 + 0 0.000000 0.00000E+00 + 48 14 16 20 21 0 0 + 0 0.000000 0.00000E+00 + 49 14 16 20 22 0 0 + 0 0.000000 0.00000E+00 + 50 17 16 20 21 0 0 + 0 0.000000 0.00000E+00 + 51 17 16 20 22 0 0 + 0 0.000000 0.00000E+00 + 1 16 14 17 20 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/ASN.sgm b/src/data/charmm_s/ASN.sgm new file mode 100644 index 0000000000..254274e7c1 --- /dev/null +++ b/src/data/charmm_s/ASN.sgm @@ -0,0 +1,153 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 14 13 20 25 2 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT2 0.180000 0.000000 + 62HB 0 0 2 1 0 + HA 0.090000 0.000000 + 73HB 0 0 2 1 0 + HA 0.090000 0.000000 + 8 CG 0 1 3 1 0 + CC 0.550000 0.000000 + 9 OD1 0 0 3 1 0 + O 0.550000 0.000000 + 10 ND2 0 1 4 1 0 + NH2 0.620000 0.000000 + 112HD2 0 0 4 1 0 + H 0.320000 0.000000 + 123HD2 0 0 4 1 0 + H 0.300000 0.000000 + 13 C 2 1 5 1 0 + C 0.510000 0.000000 + 14 O 0 0 5 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 13 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 8 0 0 + 0.000000 0.00000E+00 + 9 8 9 0 0 + 0.000000 0.00000E+00 + 10 8 10 0 0 + 0.000000 0.00000E+00 + 11 10 11 0 0 + 0.000000 0.00000E+00 + 12 10 12 0 0 + 0.000000 0.00000E+00 + 13 13 14 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 13 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 13 0 0 + 0.000000 0.00000E+00 + 7 5 3 13 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 8 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 8 0 0 + 0.000000 0.00000E+00 + 13 7 5 8 0 0 + 0.000000 0.00000E+00 + 14 5 8 9 0 0 + 0.000000 0.00000E+00 + 15 5 8 10 0 0 + 0.000000 0.00000E+00 + 16 9 8 10 0 0 + 0.000000 0.00000E+00 + 17 8 10 11 0 0 + 0.000000 0.00000E+00 + 18 8 10 12 0 0 + 0.000000 0.00000E+00 + 19 11 10 12 0 0 + 0.000000 0.00000E+00 + 20 3 13 14 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 13 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 10 13 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 13 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 13 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 16 3 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 17 3 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 18 6 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 19 6 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 20 7 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 21 7 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 22 5 8 10 11 0 0 + 0 0.000000 0.00000E+00 + 23 5 8 10 12 0 0 + 0 0.000000 0.00000E+00 + 24 9 8 10 11 0 0 + 0 0.000000 0.00000E+00 + 25 9 8 10 12 0 0 + 0 0.000000 0.00000E+00 + 1 8 5 10 9 0 0 + 0 0.000000 0.00000E+00 + 2 10 8 11 12 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/ASP.sgm b/src/data/charmm_s/ASP.sgm new file mode 100644 index 0000000000..f945819540 --- /dev/null +++ b/src/data/charmm_s/ASP.sgm @@ -0,0 +1,127 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 12 11 17 21 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT2 0.280000 0.000000 + 62HB 0 0 2 1 0 + HA 0.090000 0.000000 + 73HB 0 0 2 1 0 + HA 0.090000 0.000000 + 8 CG 0 0 2 1 0 + CC 0.620000 0.000000 + 9 OD1 0 1 2 1 0 + OC 0.760000 0.000000 + 10 OD2 0 0 2 1 0 + OC 0.760000 0.000000 + 11 C 2 1 3 1 0 + C 0.510000 0.000000 + 12 O 0 0 3 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 11 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 8 0 0 + 0.000000 0.00000E+00 + 9 8 9 0 0 + 0.000000 0.00000E+00 + 10 8 10 0 0 + 0.000000 0.00000E+00 + 11 11 12 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 11 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 11 0 0 + 0.000000 0.00000E+00 + 7 5 3 11 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 8 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 8 0 0 + 0.000000 0.00000E+00 + 13 7 5 8 0 0 + 0.000000 0.00000E+00 + 14 5 8 9 0 0 + 0.000000 0.00000E+00 + 15 5 8 10 0 0 + 0.000000 0.00000E+00 + 16 9 8 10 0 0 + 0.000000 0.00000E+00 + 17 3 11 12 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 11 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 10 11 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 11 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 11 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 11 12 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 11 12 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 11 12 0 0 + 0 0.000000 0.00000E+00 + 16 3 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 17 3 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 18 6 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 19 6 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 20 7 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 21 7 5 8 10 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/CYX.sgm b/src/data/charmm_s/CYX.sgm new file mode 100644 index 0000000000..72fff23ce6 --- /dev/null +++ b/src/data/charmm_s/CYX.sgm @@ -0,0 +1,101 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 10 9 14 15 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT2 0.100000 0.000000 + 62HB 0 0 2 1 0 + HA 0.090000 0.000000 + 73HB 0 0 2 1 0 + HA 0.090000 0.000000 + 8 SG 3 0 2 1 0 + SM 0.080000 0.000000 + 9 C 2 1 3 1 0 + C 0.510000 0.000000 + 10 O 0 0 3 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 9 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 8 0 0 + 0.000000 0.00000E+00 + 9 9 10 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 9 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 9 0 0 + 0.000000 0.00000E+00 + 7 5 3 9 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 8 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 8 0 0 + 0.000000 0.00000E+00 + 13 7 5 8 0 0 + 0.000000 0.00000E+00 + 14 3 9 10 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 9 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 10 9 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 9 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 9 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 9 10 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 9 10 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 9 10 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/GLU.sgm b/src/data/charmm_s/GLU.sgm new file mode 100644 index 0000000000..8332a86c06 --- /dev/null +++ b/src/data/charmm_s/GLU.sgm @@ -0,0 +1,169 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 15 14 23 30 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT2 0.180000 0.000000 + 62HB 0 0 2 1 0 + HA 0.090000 0.000000 + 73HB 0 0 2 1 0 + HA 0.090000 0.000000 + 8 CG 0 0 3 1 0 + CT2 0.280000 0.000000 + 92HG 0 0 3 1 0 + HA 0.090000 0.000000 + 103HG 0 0 3 1 0 + HA 0.090000 0.000000 + 11 CD 0 0 3 1 0 + CC 0.620000 0.000000 + 12 OE1 0 1 3 1 0 + OC 0.760000 0.000000 + 13 OE2 0 0 3 1 0 + OC 0.760000 0.000000 + 14 C 2 1 4 1 0 + C 0.510000 0.000000 + 15 O 0 0 4 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 14 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 8 0 0 + 0.000000 0.00000E+00 + 9 8 9 0 0 + 0.000000 0.00000E+00 + 10 8 10 0 0 + 0.000000 0.00000E+00 + 11 8 11 0 0 + 0.000000 0.00000E+00 + 12 11 12 0 0 + 0.000000 0.00000E+00 + 13 11 13 0 0 + 0.000000 0.00000E+00 + 14 14 15 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 14 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 14 0 0 + 0.000000 0.00000E+00 + 7 5 3 14 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 8 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 8 0 0 + 0.000000 0.00000E+00 + 13 7 5 8 0 0 + 0.000000 0.00000E+00 + 14 5 8 9 0 0 + 0.000000 0.00000E+00 + 15 5 8 10 0 0 + 0.000000 0.00000E+00 + 16 5 8 11 0 0 + 0.000000 0.00000E+00 + 17 9 8 10 0 0 + 0.000000 0.00000E+00 + 18 9 8 11 0 0 + 0.000000 0.00000E+00 + 19 10 8 11 0 0 + 0.000000 0.00000E+00 + 20 8 11 12 0 0 + 0.000000 0.00000E+00 + 21 8 11 13 0 0 + 0.000000 0.00000E+00 + 22 12 11 13 0 0 + 0.000000 0.00000E+00 + 23 3 14 15 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 14 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 10 14 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 14 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 14 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 14 15 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 14 15 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 14 15 0 0 + 0 0.000000 0.00000E+00 + 16 3 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 17 3 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 18 3 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 19 6 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 20 6 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 21 6 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 22 7 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 23 7 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 24 7 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 25 5 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 26 5 8 11 13 0 0 + 0 0.000000 0.00000E+00 + 27 9 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 28 9 8 11 13 0 0 + 0 0.000000 0.00000E+00 + 29 10 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 30 10 8 11 13 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/GLU_N.sgm b/src/data/charmm_s/GLU_N.sgm new file mode 100644 index 0000000000..edf14bc6a3 --- /dev/null +++ b/src/data/charmm_s/GLU_N.sgm @@ -0,0 +1,199 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 17 16 28 36 0 0 1 1 + 0.000000 + 1 N 0 0 1 1 0 + NH3 0.300000 0.000000 + 22H 0 0 1 1 0 + HC 0.330000 0.000000 + 33H 0 0 1 1 0 + HC 0.330000 0.000000 + 44H 0 0 1 1 0 + HC 0.330000 0.000000 + 5 CA 0 0 1 1 0 + CT1 0.210000 0.000000 + 6 HA 0 0 1 1 0 + HB 0.100000 0.000000 + 7 CB 0 0 2 1 0 + CT2 0.180000 0.000000 + 82HB 0 0 2 1 0 + HA 0.090000 0.000000 + 93HB 0 0 2 1 0 + HA 0.090000 0.000000 + 10 CG 0 0 3 1 0 + CT2 0.280000 0.000000 + 112HG 0 0 3 1 0 + HA 0.090000 0.000000 + 123HG 0 0 3 1 0 + HA 0.090000 0.000000 + 13 CD 0 0 3 1 0 + CC 0.620000 0.000000 + 14 OE1 0 1 3 1 0 + OC 0.760000 0.000000 + 15 OE2 0 0 3 1 0 + OC 0.760000 0.000000 + 16 C 2 1 4 1 0 + C 0.510000 0.000000 + 17 O 0 0 4 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 1 4 0 0 + 0.000000 0.00000E+00 + 4 1 5 0 0 + 0.000000 0.00000E+00 + 5 5 6 0 0 + 0.000000 0.00000E+00 + 6 5 7 0 0 + 0.000000 0.00000E+00 + 7 5 16 0 0 + 0.000000 0.00000E+00 + 8 7 8 0 0 + 0.000000 0.00000E+00 + 9 7 9 0 0 + 0.000000 0.00000E+00 + 10 7 10 0 0 + 0.000000 0.00000E+00 + 11 10 11 0 0 + 0.000000 0.00000E+00 + 12 10 12 0 0 + 0.000000 0.00000E+00 + 13 10 13 0 0 + 0.000000 0.00000E+00 + 14 13 14 0 0 + 0.000000 0.00000E+00 + 15 13 15 0 0 + 0.000000 0.00000E+00 + 16 16 17 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 2 1 4 0 0 + 0.000000 0.00000E+00 + 3 2 1 5 0 0 + 0.000000 0.00000E+00 + 4 3 1 4 0 0 + 0.000000 0.00000E+00 + 5 3 1 5 0 0 + 0.000000 0.00000E+00 + 6 4 1 5 0 0 + 0.000000 0.00000E+00 + 7 1 5 6 0 0 + 0.000000 0.00000E+00 + 8 1 5 7 0 0 + 0.000000 0.00000E+00 + 9 1 5 16 0 0 + 0.000000 0.00000E+00 + 10 6 5 7 0 0 + 0.000000 0.00000E+00 + 11 6 5 16 0 0 + 0.000000 0.00000E+00 + 12 7 5 16 0 0 + 0.000000 0.00000E+00 + 13 5 7 8 0 0 + 0.000000 0.00000E+00 + 14 5 7 9 0 0 + 0.000000 0.00000E+00 + 15 5 7 10 0 0 + 0.000000 0.00000E+00 + 16 8 7 9 0 0 + 0.000000 0.00000E+00 + 17 8 7 10 0 0 + 0.000000 0.00000E+00 + 18 9 7 10 0 0 + 0.000000 0.00000E+00 + 19 7 10 11 0 0 + 0.000000 0.00000E+00 + 20 7 10 12 0 0 + 0.000000 0.00000E+00 + 21 7 10 13 0 0 + 0.000000 0.00000E+00 + 22 11 10 12 0 0 + 0.000000 0.00000E+00 + 23 11 10 13 0 0 + 0.000000 0.00000E+00 + 24 12 10 13 0 0 + 0.000000 0.00000E+00 + 25 10 13 14 0 0 + 0.000000 0.00000E+00 + 26 10 13 15 0 0 + 0.000000 0.00000E+00 + 27 14 13 15 0 0 + 0.000000 0.00000E+00 + 28 5 16 17 0 0 + 0.000000 0.00000E+00 + 1 2 1 5 6 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 5 7 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 5 16 0 0 + 0 0.000000 0.00000E+00 + 4 3 1 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 3 1 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 3 1 5 16 0 0 + 0 0.000000 0.00000E+00 + 7 4 1 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 1 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 1 5 16 0 0 + 0 0.000000 0.00000E+00 + 10 1 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 11 1 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 12 1 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 13 6 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 14 6 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 15 6 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 16 16 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 17 16 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 18 16 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 19 1 5 16 17 0 0 + 0 0.000000 0.00000E+00 + 20 6 5 16 17 0 0 + 0 0.000000 0.00000E+00 + 21 7 5 16 17 0 0 + 0 0.000000 0.00000E+00 + 22 5 7 10 11 0 0 + 0 0.000000 0.00000E+00 + 23 5 7 10 12 0 0 + 0 0.000000 0.00000E+00 + 24 5 7 10 13 0 0 + 0 0.000000 0.00000E+00 + 25 8 7 10 11 0 0 + 0 0.000000 0.00000E+00 + 26 8 7 10 12 0 0 + 0 0.000000 0.00000E+00 + 27 8 7 10 13 0 0 + 0 0.000000 0.00000E+00 + 28 9 7 10 11 0 0 + 0 0.000000 0.00000E+00 + 29 9 7 10 12 0 0 + 0 0.000000 0.00000E+00 + 30 9 7 10 13 0 0 + 0 0.000000 0.00000E+00 + 31 7 10 13 14 0 0 + 0 0.000000 0.00000E+00 + 32 7 10 13 15 0 0 + 0 0.000000 0.00000E+00 + 33 11 10 13 14 0 0 + 0 0.000000 0.00000E+00 + 34 11 10 13 15 0 0 + 0 0.000000 0.00000E+00 + 35 12 10 13 14 0 0 + 0 0.000000 0.00000E+00 + 36 12 10 13 15 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/GLY.sgm b/src/data/charmm_s/GLY.sgm new file mode 100644 index 0000000000..ecda727d16 --- /dev/null +++ b/src/data/charmm_s/GLY.sgm @@ -0,0 +1,59 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 7 6 8 6 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT2 0.020000 0.000000 + 42HA 0 0 1 1 0 + HB 0.090000 0.000000 + 53HA 0 0 1 1 0 + HB 0.090000 0.000000 + 6 C 2 1 2 1 0 + C 0.510000 0.000000 + 7 O 0 0 2 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 6 0 0 + 0.000000 0.00000E+00 + 6 6 7 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 6 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 6 0 0 + 0.000000 0.00000E+00 + 7 5 3 6 0 0 + 0.000000 0.00000E+00 + 8 3 6 7 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 6 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 6 7 0 0 + 0 0.000000 0.00000E+00 + 5 4 3 6 7 0 0 + 0 0.000000 0.00000E+00 + 6 5 3 6 7 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/HSE.sgm b/src/data/charmm_s/HSE.sgm new file mode 100644 index 0000000000..b4e7ff4f80 --- /dev/null +++ b/src/data/charmm_s/HSE.sgm @@ -0,0 +1,207 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 17 17 27 37 3 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 NE2 0 1 2 1 0 + NR1 0.360000 0.000000 + 6 HE2 0 0 2 1 0 + H 0.320000 0.000000 + 7 CD2 0 1 2 1 0 + CPH1 0.050000 0.000000 + 8 HD2 0 0 2 1 0 + HR3 0.090000 0.000000 + 9 ND1 0 0 3 1 0 + NR2 0.700000 0.000000 + 10 CG 0 0 3 1 0 + CPH1 0.220000 0.000000 + 11 CE1 0 1 3 1 0 + CPH2 0.250000 0.000000 + 12 HE1 0 0 3 1 0 + HR1 0.130000 0.000000 + 13 CB 0 0 3 1 0 + CT2 0.080000 0.000000 + 142HB 0 0 3 1 0 + HA 0.090000 0.000000 + 153HB 0 0 3 1 0 + HA 0.090000 0.000000 + 16 C 2 1 4 1 0 + C 0.510000 0.000000 + 17 O 0 0 4 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 13 0 0 + 0.000000 0.00000E+00 + 5 3 16 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 11 0 0 + 0.000000 0.00000E+00 + 9 7 8 0 0 + 0.000000 0.00000E+00 + 10 7 10 0 0 + 0.000000 0.00000E+00 + 11 9 10 0 0 + 0.000000 0.00000E+00 + 12 9 11 0 0 + 0.000000 0.00000E+00 + 13 10 13 0 0 + 0.000000 0.00000E+00 + 14 11 12 0 0 + 0.000000 0.00000E+00 + 15 13 14 0 0 + 0.000000 0.00000E+00 + 16 13 15 0 0 + 0.000000 0.00000E+00 + 17 16 17 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 13 0 0 + 0.000000 0.00000E+00 + 4 1 3 16 0 0 + 0.000000 0.00000E+00 + 5 4 3 13 0 0 + 0.000000 0.00000E+00 + 6 4 3 16 0 0 + 0.000000 0.00000E+00 + 7 13 3 16 0 0 + 0.000000 0.00000E+00 + 8 6 5 7 0 0 + 0.000000 0.00000E+00 + 9 6 5 11 0 0 + 0.000000 0.00000E+00 + 10 7 5 11 0 0 + 0.000000 0.00000E+00 + 11 5 7 8 0 0 + 0.000000 0.00000E+00 + 12 5 7 10 0 0 + 0.000000 0.00000E+00 + 13 8 7 10 0 0 + 0.000000 0.00000E+00 + 14 10 9 11 0 0 + 0.000000 0.00000E+00 + 15 7 10 9 0 0 + 0.000000 0.00000E+00 + 16 7 10 13 0 0 + 0.000000 0.00000E+00 + 17 9 10 13 0 0 + 0.000000 0.00000E+00 + 18 5 11 9 0 0 + 0.000000 0.00000E+00 + 19 5 11 12 0 0 + 0.000000 0.00000E+00 + 20 9 11 12 0 0 + 0.000000 0.00000E+00 + 21 3 13 10 0 0 + 0.000000 0.00000E+00 + 22 3 13 14 0 0 + 0.000000 0.00000E+00 + 23 3 13 15 0 0 + 0.000000 0.00000E+00 + 24 10 13 14 0 0 + 0.000000 0.00000E+00 + 25 10 13 15 0 0 + 0.000000 0.00000E+00 + 26 14 13 15 0 0 + 0.000000 0.00000E+00 + 27 3 16 17 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 13 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 16 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 13 10 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 13 15 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 13 10 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 13 15 0 0 + 0 0.000000 0.00000E+00 + 10 16 3 13 10 0 0 + 0 0.000000 0.00000E+00 + 11 16 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 12 16 3 13 15 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 16 17 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 16 17 0 0 + 0 0.000000 0.00000E+00 + 15 13 3 16 17 0 0 + 0 0.000000 0.00000E+00 + 16 6 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 17 6 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 18 11 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 19 11 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 20 6 5 11 9 0 0 + 0 0.000000 0.00000E+00 + 21 6 5 11 12 0 0 + 0 0.000000 0.00000E+00 + 22 7 5 11 9 0 0 + 0 0.000000 0.00000E+00 + 23 7 5 11 12 0 0 + 0 0.000000 0.00000E+00 + 24 5 7 10 9 0 0 + 0 0.000000 0.00000E+00 + 25 5 7 10 13 0 0 + 0 0.000000 0.00000E+00 + 26 8 7 10 9 0 0 + 0 0.000000 0.00000E+00 + 27 8 7 10 13 0 0 + 0 0.000000 0.00000E+00 + 28 11 9 10 7 0 0 + 0 0.000000 0.00000E+00 + 29 11 9 10 13 0 0 + 0 0.000000 0.00000E+00 + 30 10 9 11 5 0 0 + 0 0.000000 0.00000E+00 + 31 10 9 11 12 0 0 + 0 0.000000 0.00000E+00 + 32 7 10 13 3 0 0 + 0 0.000000 0.00000E+00 + 33 7 10 13 14 0 0 + 0 0.000000 0.00000E+00 + 34 7 10 13 15 0 0 + 0 0.000000 0.00000E+00 + 35 9 10 13 3 0 0 + 0 0.000000 0.00000E+00 + 36 9 10 13 14 0 0 + 0 0.000000 0.00000E+00 + 37 9 10 13 15 0 0 + 0 0.000000 0.00000E+00 + 1 5 7 11 6 0 0 + 0 0.000000 0.00000E+00 + 2 7 5 10 8 0 0 + 0 0.000000 0.00000E+00 + 3 11 5 9 12 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/ILE.sgm b/src/data/charmm_s/ILE.sgm new file mode 100644 index 0000000000..db66d89437 --- /dev/null +++ b/src/data/charmm_s/ILE.sgm @@ -0,0 +1,227 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 19 18 32 42 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT1 0.090000 0.000000 + 6 HB 0 0 2 1 0 + HA 0.090000 0.000000 + 7 CG2 0 0 3 1 0 + CT3 0.270000 0.000000 + 82HG2 0 0 3 1 0 + HA 0.090000 0.000000 + 93HG2 0 0 3 1 0 + HA 0.090000 0.000000 + 104HG2 0 0 3 1 0 + HA 0.090000 0.000000 + 11 CG1 0 0 4 1 0 + CT2 0.180000 0.000000 + 122HG1 0 0 4 1 0 + HA 0.090000 0.000000 + 133HG1 0 0 4 1 0 + HA 0.090000 0.000000 + 14 CD 0 0 5 1 0 + CT3 0.270000 0.000000 + 152HD 0 0 5 1 0 + HA 0.090000 0.000000 + 163HD 0 0 5 1 0 + HA 0.090000 0.000000 + 174HD 0 0 5 1 0 + HA 0.090000 0.000000 + 18 C 2 1 6 1 0 + C 0.510000 0.000000 + 19 O 0 0 6 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 18 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 11 0 0 + 0.000000 0.00000E+00 + 9 7 8 0 0 + 0.000000 0.00000E+00 + 10 7 9 0 0 + 0.000000 0.00000E+00 + 11 7 10 0 0 + 0.000000 0.00000E+00 + 12 11 12 0 0 + 0.000000 0.00000E+00 + 13 11 13 0 0 + 0.000000 0.00000E+00 + 14 11 14 0 0 + 0.000000 0.00000E+00 + 15 14 15 0 0 + 0.000000 0.00000E+00 + 16 14 16 0 0 + 0.000000 0.00000E+00 + 17 14 17 0 0 + 0.000000 0.00000E+00 + 18 18 19 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 18 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 18 0 0 + 0.000000 0.00000E+00 + 7 5 3 18 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 11 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 11 0 0 + 0.000000 0.00000E+00 + 13 7 5 11 0 0 + 0.000000 0.00000E+00 + 14 5 7 8 0 0 + 0.000000 0.00000E+00 + 15 5 7 9 0 0 + 0.000000 0.00000E+00 + 16 5 7 10 0 0 + 0.000000 0.00000E+00 + 17 8 7 9 0 0 + 0.000000 0.00000E+00 + 18 8 7 10 0 0 + 0.000000 0.00000E+00 + 19 9 7 10 0 0 + 0.000000 0.00000E+00 + 20 5 11 12 0 0 + 0.000000 0.00000E+00 + 21 5 11 13 0 0 + 0.000000 0.00000E+00 + 22 5 11 14 0 0 + 0.000000 0.00000E+00 + 23 12 11 13 0 0 + 0.000000 0.00000E+00 + 24 12 11 14 0 0 + 0.000000 0.00000E+00 + 25 13 11 14 0 0 + 0.000000 0.00000E+00 + 26 11 14 15 0 0 + 0.000000 0.00000E+00 + 27 11 14 16 0 0 + 0.000000 0.00000E+00 + 28 11 14 17 0 0 + 0.000000 0.00000E+00 + 29 15 14 16 0 0 + 0.000000 0.00000E+00 + 30 15 14 17 0 0 + 0.000000 0.00000E+00 + 31 16 14 17 0 0 + 0.000000 0.00000E+00 + 32 3 18 19 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 18 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 11 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 11 0 0 + 0 0.000000 0.00000E+00 + 10 18 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 18 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 18 3 5 11 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 18 19 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 18 19 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 18 19 0 0 + 0 0.000000 0.00000E+00 + 16 3 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 17 3 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 18 3 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 19 6 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 20 6 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 21 6 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 22 11 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 23 11 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 24 11 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 25 3 5 11 12 0 0 + 0 0.000000 0.00000E+00 + 26 3 5 11 13 0 0 + 0 0.000000 0.00000E+00 + 27 3 5 11 14 0 0 + 0 0.000000 0.00000E+00 + 28 6 5 11 12 0 0 + 0 0.000000 0.00000E+00 + 29 6 5 11 13 0 0 + 0 0.000000 0.00000E+00 + 30 6 5 11 14 0 0 + 0 0.000000 0.00000E+00 + 31 7 5 11 12 0 0 + 0 0.000000 0.00000E+00 + 32 7 5 11 13 0 0 + 0 0.000000 0.00000E+00 + 33 7 5 11 14 0 0 + 0 0.000000 0.00000E+00 + 34 5 11 14 15 0 0 + 0 0.000000 0.00000E+00 + 35 5 11 14 16 0 0 + 0 0.000000 0.00000E+00 + 36 5 11 14 17 0 0 + 0 0.000000 0.00000E+00 + 37 12 11 14 15 0 0 + 0 0.000000 0.00000E+00 + 38 12 11 14 16 0 0 + 0 0.000000 0.00000E+00 + 39 12 11 14 17 0 0 + 0 0.000000 0.00000E+00 + 40 13 11 14 15 0 0 + 0 0.000000 0.00000E+00 + 41 13 11 14 16 0 0 + 0 0.000000 0.00000E+00 + 42 13 11 14 17 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/LEU.sgm b/src/data/charmm_s/LEU.sgm new file mode 100644 index 0000000000..d88d7181f4 --- /dev/null +++ b/src/data/charmm_s/LEU.sgm @@ -0,0 +1,227 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 19 18 32 42 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT2 0.180000 0.000000 + 62HB 0 0 2 1 0 + HA 0.090000 0.000000 + 73HB 0 0 2 1 0 + HA 0.090000 0.000000 + 8 CG 0 0 3 1 0 + CT1 0.090000 0.000000 + 9 HG 0 0 3 1 0 + HA 0.090000 0.000000 + 10 CD1 0 0 4 1 0 + CT3 0.270000 0.000000 + 112HD1 0 0 4 1 0 + HA 0.090000 0.000000 + 123HD1 0 0 4 1 0 + HA 0.090000 0.000000 + 134HD1 0 0 4 1 0 + HA 0.090000 0.000000 + 14 CD2 0 0 5 1 0 + CT3 0.270000 0.000000 + 152HD2 0 0 5 1 0 + HA 0.090000 0.000000 + 163HD2 0 0 5 1 0 + HA 0.090000 0.000000 + 174HD2 0 0 5 1 0 + HA 0.090000 0.000000 + 18 C 2 1 6 1 0 + C 0.510000 0.000000 + 19 O 0 0 6 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 18 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 8 0 0 + 0.000000 0.00000E+00 + 9 8 9 0 0 + 0.000000 0.00000E+00 + 10 8 10 0 0 + 0.000000 0.00000E+00 + 11 8 14 0 0 + 0.000000 0.00000E+00 + 12 10 11 0 0 + 0.000000 0.00000E+00 + 13 10 12 0 0 + 0.000000 0.00000E+00 + 14 10 13 0 0 + 0.000000 0.00000E+00 + 15 14 15 0 0 + 0.000000 0.00000E+00 + 16 14 16 0 0 + 0.000000 0.00000E+00 + 17 14 17 0 0 + 0.000000 0.00000E+00 + 18 18 19 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 18 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 18 0 0 + 0.000000 0.00000E+00 + 7 5 3 18 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 8 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 8 0 0 + 0.000000 0.00000E+00 + 13 7 5 8 0 0 + 0.000000 0.00000E+00 + 14 5 8 9 0 0 + 0.000000 0.00000E+00 + 15 5 8 10 0 0 + 0.000000 0.00000E+00 + 16 5 8 14 0 0 + 0.000000 0.00000E+00 + 17 9 8 10 0 0 + 0.000000 0.00000E+00 + 18 9 8 14 0 0 + 0.000000 0.00000E+00 + 19 10 8 14 0 0 + 0.000000 0.00000E+00 + 20 8 10 11 0 0 + 0.000000 0.00000E+00 + 21 8 10 12 0 0 + 0.000000 0.00000E+00 + 22 8 10 13 0 0 + 0.000000 0.00000E+00 + 23 11 10 12 0 0 + 0.000000 0.00000E+00 + 24 11 10 13 0 0 + 0.000000 0.00000E+00 + 25 12 10 13 0 0 + 0.000000 0.00000E+00 + 26 8 14 15 0 0 + 0.000000 0.00000E+00 + 27 8 14 16 0 0 + 0.000000 0.00000E+00 + 28 8 14 17 0 0 + 0.000000 0.00000E+00 + 29 15 14 16 0 0 + 0.000000 0.00000E+00 + 30 15 14 17 0 0 + 0.000000 0.00000E+00 + 31 16 14 17 0 0 + 0.000000 0.00000E+00 + 32 3 18 19 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 18 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 10 18 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 18 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 18 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 18 19 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 18 19 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 18 19 0 0 + 0 0.000000 0.00000E+00 + 16 3 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 17 3 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 18 3 5 8 14 0 0 + 0 0.000000 0.00000E+00 + 19 6 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 20 6 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 21 6 5 8 14 0 0 + 0 0.000000 0.00000E+00 + 22 7 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 23 7 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 24 7 5 8 14 0 0 + 0 0.000000 0.00000E+00 + 25 5 8 10 11 0 0 + 0 0.000000 0.00000E+00 + 26 5 8 10 12 0 0 + 0 0.000000 0.00000E+00 + 27 5 8 10 13 0 0 + 0 0.000000 0.00000E+00 + 28 9 8 10 11 0 0 + 0 0.000000 0.00000E+00 + 29 9 8 10 12 0 0 + 0 0.000000 0.00000E+00 + 30 9 8 10 13 0 0 + 0 0.000000 0.00000E+00 + 31 14 8 10 11 0 0 + 0 0.000000 0.00000E+00 + 32 14 8 10 12 0 0 + 0 0.000000 0.00000E+00 + 33 14 8 10 13 0 0 + 0 0.000000 0.00000E+00 + 34 5 8 14 15 0 0 + 0 0.000000 0.00000E+00 + 35 5 8 14 16 0 0 + 0 0.000000 0.00000E+00 + 36 5 8 14 17 0 0 + 0 0.000000 0.00000E+00 + 37 9 8 14 15 0 0 + 0 0.000000 0.00000E+00 + 38 9 8 14 16 0 0 + 0 0.000000 0.00000E+00 + 39 9 8 14 17 0 0 + 0 0.000000 0.00000E+00 + 40 10 8 14 15 0 0 + 0 0.000000 0.00000E+00 + 41 10 8 14 16 0 0 + 0 0.000000 0.00000E+00 + 42 10 8 14 17 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/LYS.sgm b/src/data/charmm_s/LYS.sgm new file mode 100644 index 0000000000..c567ec60cc --- /dev/null +++ b/src/data/charmm_s/LYS.sgm @@ -0,0 +1,269 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 22 21 38 51 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT2 0.180000 0.000000 + 62HB 0 0 2 1 0 + HA 0.090000 0.000000 + 73HB 0 0 2 1 0 + HA 0.090000 0.000000 + 8 CG 0 0 3 1 0 + CT2 0.180000 0.000000 + 92HG 0 0 3 1 0 + HA 0.090000 0.000000 + 103HG 0 0 3 1 0 + HA 0.090000 0.000000 + 11 CD 0 0 4 1 0 + CT2 0.180000 0.000000 + 122HD 0 0 4 1 0 + HA 0.090000 0.000000 + 133HD 0 0 4 1 0 + HA 0.090000 0.000000 + 14 CE 0 0 5 1 0 + CT2 0.210000 0.000000 + 152HE 0 0 5 1 0 + HA 0.050000 0.000000 + 163HE 0 0 5 1 0 + HA 0.050000 0.000000 + 17 NZ 0 0 5 1 0 + NH3 0.300000 0.000000 + 182HZ 0 0 5 1 0 + HC 0.330000 0.000000 + 193HZ 0 0 5 1 0 + HC 0.330000 0.000000 + 204HZ 0 0 5 1 0 + HC 0.330000 0.000000 + 21 C 2 1 6 1 0 + C 0.510000 0.000000 + 22 O 0 0 6 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 21 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 8 0 0 + 0.000000 0.00000E+00 + 9 8 9 0 0 + 0.000000 0.00000E+00 + 10 8 10 0 0 + 0.000000 0.00000E+00 + 11 8 11 0 0 + 0.000000 0.00000E+00 + 12 11 12 0 0 + 0.000000 0.00000E+00 + 13 11 13 0 0 + 0.000000 0.00000E+00 + 14 11 14 0 0 + 0.000000 0.00000E+00 + 15 14 15 0 0 + 0.000000 0.00000E+00 + 16 14 16 0 0 + 0.000000 0.00000E+00 + 17 14 17 0 0 + 0.000000 0.00000E+00 + 18 17 18 0 0 + 0.000000 0.00000E+00 + 19 17 19 0 0 + 0.000000 0.00000E+00 + 20 17 20 0 0 + 0.000000 0.00000E+00 + 21 21 22 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 21 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 21 0 0 + 0.000000 0.00000E+00 + 7 5 3 21 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 8 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 8 0 0 + 0.000000 0.00000E+00 + 13 7 5 8 0 0 + 0.000000 0.00000E+00 + 14 5 8 9 0 0 + 0.000000 0.00000E+00 + 15 5 8 10 0 0 + 0.000000 0.00000E+00 + 16 5 8 11 0 0 + 0.000000 0.00000E+00 + 17 9 8 10 0 0 + 0.000000 0.00000E+00 + 18 9 8 11 0 0 + 0.000000 0.00000E+00 + 19 10 8 11 0 0 + 0.000000 0.00000E+00 + 20 8 11 12 0 0 + 0.000000 0.00000E+00 + 21 8 11 13 0 0 + 0.000000 0.00000E+00 + 22 8 11 14 0 0 + 0.000000 0.00000E+00 + 23 12 11 13 0 0 + 0.000000 0.00000E+00 + 24 12 11 14 0 0 + 0.000000 0.00000E+00 + 25 13 11 14 0 0 + 0.000000 0.00000E+00 + 26 11 14 15 0 0 + 0.000000 0.00000E+00 + 27 11 14 16 0 0 + 0.000000 0.00000E+00 + 28 11 14 17 0 0 + 0.000000 0.00000E+00 + 29 15 14 16 0 0 + 0.000000 0.00000E+00 + 30 15 14 17 0 0 + 0.000000 0.00000E+00 + 31 16 14 17 0 0 + 0.000000 0.00000E+00 + 32 14 17 18 0 0 + 0.000000 0.00000E+00 + 33 14 17 19 0 0 + 0.000000 0.00000E+00 + 34 14 17 20 0 0 + 0.000000 0.00000E+00 + 35 18 17 19 0 0 + 0.000000 0.00000E+00 + 36 18 17 20 0 0 + 0.000000 0.00000E+00 + 37 19 17 20 0 0 + 0.000000 0.00000E+00 + 38 3 21 22 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 21 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 10 21 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 21 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 21 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 21 22 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 21 22 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 21 22 0 0 + 0 0.000000 0.00000E+00 + 16 3 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 17 3 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 18 3 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 19 6 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 20 6 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 21 6 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 22 7 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 23 7 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 24 7 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 25 5 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 26 5 8 11 13 0 0 + 0 0.000000 0.00000E+00 + 27 5 8 11 14 0 0 + 0 0.000000 0.00000E+00 + 28 9 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 29 9 8 11 13 0 0 + 0 0.000000 0.00000E+00 + 30 9 8 11 14 0 0 + 0 0.000000 0.00000E+00 + 31 10 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 32 10 8 11 13 0 0 + 0 0.000000 0.00000E+00 + 33 10 8 11 14 0 0 + 0 0.000000 0.00000E+00 + 34 8 11 14 15 0 0 + 0 0.000000 0.00000E+00 + 35 8 11 14 16 0 0 + 0 0.000000 0.00000E+00 + 36 8 11 14 17 0 0 + 0 0.000000 0.00000E+00 + 37 12 11 14 15 0 0 + 0 0.000000 0.00000E+00 + 38 12 11 14 16 0 0 + 0 0.000000 0.00000E+00 + 39 12 11 14 17 0 0 + 0 0.000000 0.00000E+00 + 40 13 11 14 15 0 0 + 0 0.000000 0.00000E+00 + 41 13 11 14 16 0 0 + 0 0.000000 0.00000E+00 + 42 13 11 14 17 0 0 + 0 0.000000 0.00000E+00 + 43 11 14 17 18 0 0 + 0 0.000000 0.00000E+00 + 44 11 14 17 19 0 0 + 0 0.000000 0.00000E+00 + 45 11 14 17 20 0 0 + 0 0.000000 0.00000E+00 + 46 15 14 17 18 0 0 + 0 0.000000 0.00000E+00 + 47 15 14 17 19 0 0 + 0 0.000000 0.00000E+00 + 48 15 14 17 20 0 0 + 0 0.000000 0.00000E+00 + 49 16 14 17 18 0 0 + 0 0.000000 0.00000E+00 + 50 16 14 17 19 0 0 + 0 0.000000 0.00000E+00 + 51 16 14 17 20 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/MET.sgm b/src/data/charmm_s/MET.sgm new file mode 100644 index 0000000000..7e4936e28b --- /dev/null +++ b/src/data/charmm_s/MET.sgm @@ -0,0 +1,185 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 17 16 27 30 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT2 0.180000 0.000000 + 62HB 0 0 2 1 0 + HA 0.090000 0.000000 + 73HB 0 0 2 1 0 + HA 0.090000 0.000000 + 8 CG 0 0 3 1 0 + CT2 0.140000 0.000000 + 92HG 0 0 3 1 0 + HA 0.090000 0.000000 + 103HG 0 0 3 1 0 + HA 0.090000 0.000000 + 11 SD 0 0 3 1 0 + S 0.090000 0.000000 + 12 CE 0 0 3 1 0 + CT3 0.220000 0.000000 + 132HE 0 0 3 1 0 + HA 0.090000 0.000000 + 143HE 0 0 3 1 0 + HA 0.090000 0.000000 + 154HE 0 0 3 1 0 + HA 0.090000 0.000000 + 16 C 2 1 4 1 0 + C 0.510000 0.000000 + 17 O 0 0 4 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 16 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 8 0 0 + 0.000000 0.00000E+00 + 9 8 9 0 0 + 0.000000 0.00000E+00 + 10 8 10 0 0 + 0.000000 0.00000E+00 + 11 8 11 0 0 + 0.000000 0.00000E+00 + 12 11 12 0 0 + 0.000000 0.00000E+00 + 13 12 13 0 0 + 0.000000 0.00000E+00 + 14 12 14 0 0 + 0.000000 0.00000E+00 + 15 12 15 0 0 + 0.000000 0.00000E+00 + 16 16 17 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 16 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 16 0 0 + 0.000000 0.00000E+00 + 7 5 3 16 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 8 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 8 0 0 + 0.000000 0.00000E+00 + 13 7 5 8 0 0 + 0.000000 0.00000E+00 + 14 5 8 9 0 0 + 0.000000 0.00000E+00 + 15 5 8 10 0 0 + 0.000000 0.00000E+00 + 16 5 8 11 0 0 + 0.000000 0.00000E+00 + 17 9 8 10 0 0 + 0.000000 0.00000E+00 + 18 9 8 11 0 0 + 0.000000 0.00000E+00 + 19 10 8 11 0 0 + 0.000000 0.00000E+00 + 20 8 11 12 0 0 + 0.000000 0.00000E+00 + 21 11 12 13 0 0 + 0.000000 0.00000E+00 + 22 11 12 14 0 0 + 0.000000 0.00000E+00 + 23 11 12 15 0 0 + 0.000000 0.00000E+00 + 24 13 12 14 0 0 + 0.000000 0.00000E+00 + 25 13 12 15 0 0 + 0.000000 0.00000E+00 + 26 14 12 15 0 0 + 0.000000 0.00000E+00 + 27 3 16 17 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 16 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 10 16 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 16 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 16 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 16 17 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 16 17 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 16 17 0 0 + 0 0.000000 0.00000E+00 + 16 3 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 17 3 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 18 3 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 19 6 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 20 6 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 21 6 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 22 7 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 23 7 5 8 10 0 0 + 0 0.000000 0.00000E+00 + 24 7 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 25 5 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 26 9 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 27 10 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 28 8 11 12 13 0 0 + 0 0.000000 0.00000E+00 + 29 8 11 12 14 0 0 + 0 0.000000 0.00000E+00 + 30 8 11 12 15 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/PHE.sgm b/src/data/charmm_s/PHE.sgm new file mode 100644 index 0000000000..4c29b6f909 --- /dev/null +++ b/src/data/charmm_s/PHE.sgm @@ -0,0 +1,239 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 20 20 32 45 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT2 0.180000 0.000000 + 62HB 0 0 2 1 0 + HA 0.090000 0.000000 + 73HB 0 0 2 1 0 + HA 0.090000 0.000000 + 8 CG 0 0 3 1 0 + CA 0.000000 0.000000 + 9 CD1 0 0 4 1 0 + CA 0.110000 0.000000 + 10 HD1 0 0 4 1 0 + HP 0.110000 0.000000 + 11 CD2 0 0 5 1 0 + CA 0.110000 0.000000 + 12 HD2 0 0 5 1 0 + HP 0.110000 0.000000 + 13 CE1 0 0 6 1 0 + CA 0.110000 0.000000 + 14 HE1 0 0 6 1 0 + HP 0.110000 0.000000 + 15 CE2 0 0 7 1 0 + CA 0.110000 0.000000 + 16 HE2 0 0 7 1 0 + HP 0.110000 0.000000 + 17 CZ 0 0 8 1 0 + CA 0.110000 0.000000 + 18 HZ 0 0 8 1 0 + HP 0.110000 0.000000 + 19 C 2 1 9 1 0 + C 0.510000 0.000000 + 20 O 0 0 9 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 19 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 8 0 0 + 0.000000 0.00000E+00 + 9 8 9 0 0 + 0.000000 0.00000E+00 + 10 8 11 0 0 + 0.000000 0.00000E+00 + 11 9 10 0 0 + 0.000000 0.00000E+00 + 12 9 13 0 0 + 0.000000 0.00000E+00 + 13 11 12 0 0 + 0.000000 0.00000E+00 + 14 11 15 0 0 + 0.000000 0.00000E+00 + 15 13 14 0 0 + 0.000000 0.00000E+00 + 16 13 17 0 0 + 0.000000 0.00000E+00 + 17 15 16 0 0 + 0.000000 0.00000E+00 + 18 15 17 0 0 + 0.000000 0.00000E+00 + 19 17 18 0 0 + 0.000000 0.00000E+00 + 20 19 20 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 19 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 19 0 0 + 0.000000 0.00000E+00 + 7 5 3 19 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 8 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 8 0 0 + 0.000000 0.00000E+00 + 13 7 5 8 0 0 + 0.000000 0.00000E+00 + 14 5 8 9 0 0 + 0.000000 0.00000E+00 + 15 5 8 11 0 0 + 0.000000 0.00000E+00 + 16 9 8 11 0 0 + 0.000000 0.00000E+00 + 17 8 9 10 0 0 + 0.000000 0.00000E+00 + 18 8 9 13 0 0 + 0.000000 0.00000E+00 + 19 10 9 13 0 0 + 0.000000 0.00000E+00 + 20 8 11 12 0 0 + 0.000000 0.00000E+00 + 21 8 11 15 0 0 + 0.000000 0.00000E+00 + 22 12 11 15 0 0 + 0.000000 0.00000E+00 + 23 9 13 14 0 0 + 0.000000 0.00000E+00 + 24 9 13 17 0 0 + 0.000000 0.00000E+00 + 25 14 13 17 0 0 + 0.000000 0.00000E+00 + 26 11 15 16 0 0 + 0.000000 0.00000E+00 + 27 11 15 17 0 0 + 0.000000 0.00000E+00 + 28 16 15 17 0 0 + 0.000000 0.00000E+00 + 29 13 17 15 0 0 + 0.000000 0.00000E+00 + 30 13 17 18 0 0 + 0.000000 0.00000E+00 + 31 15 17 18 0 0 + 0.000000 0.00000E+00 + 32 3 19 20 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 19 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 10 19 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 19 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 19 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 19 20 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 19 20 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 19 20 0 0 + 0 0.000000 0.00000E+00 + 16 3 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 17 3 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 18 6 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 19 6 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 20 7 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 21 7 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 22 5 8 9 10 0 0 + 0 0.000000 0.00000E+00 + 23 5 8 9 13 0 0 + 0 0.000000 0.00000E+00 + 24 11 8 9 10 0 0 + 0 0.000000 0.00000E+00 + 25 11 8 9 13 0 0 + 0 0.000000 0.00000E+00 + 26 5 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 27 5 8 11 15 0 0 + 0 0.000000 0.00000E+00 + 28 9 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 29 9 8 11 15 0 0 + 0 0.000000 0.00000E+00 + 30 8 9 13 14 0 0 + 0 0.000000 0.00000E+00 + 31 8 9 13 17 0 0 + 0 0.000000 0.00000E+00 + 32 10 9 13 14 0 0 + 0 0.000000 0.00000E+00 + 33 10 9 13 17 0 0 + 0 0.000000 0.00000E+00 + 34 8 11 15 16 0 0 + 0 0.000000 0.00000E+00 + 35 8 11 15 17 0 0 + 0 0.000000 0.00000E+00 + 36 12 11 15 16 0 0 + 0 0.000000 0.00000E+00 + 37 12 11 15 17 0 0 + 0 0.000000 0.00000E+00 + 38 9 13 17 15 0 0 + 0 0.000000 0.00000E+00 + 39 9 13 17 18 0 0 + 0 0.000000 0.00000E+00 + 40 14 13 17 15 0 0 + 0 0.000000 0.00000E+00 + 41 14 13 17 18 0 0 + 0 0.000000 0.00000E+00 + 42 11 15 17 13 0 0 + 0 0.000000 0.00000E+00 + 43 11 15 17 18 0 0 + 0 0.000000 0.00000E+00 + 44 16 15 17 13 0 0 + 0 0.000000 0.00000E+00 + 45 16 15 17 18 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/PRO.sgm b/src/data/charmm_s/PRO.sgm new file mode 100644 index 0000000000..c9f0d2bc24 --- /dev/null +++ b/src/data/charmm_s/PRO.sgm @@ -0,0 +1,185 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 14 14 26 36 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + N 0.290000 0.000000 + 2 CA 0 0 1 1 0 + CP1 0.020000 0.000000 + 3 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 4 CD 0 0 1 1 0 + CP3 0.000000 0.000000 + 52HD 0 0 1 1 0 + HA 0.090000 0.000000 + 63HD 0 0 1 1 0 + HA 0.090000 0.000000 + 7 CB 0 0 2 1 0 + CP2 0.180000 0.000000 + 82HB 0 0 2 1 0 + HA 0.090000 0.000000 + 93HB 0 0 2 1 0 + HA 0.090000 0.000000 + 10 CG 0 0 3 1 0 + CP2 0.180000 0.000000 + 112HG 0 0 3 1 0 + HA 0.090000 0.000000 + 123HG 0 0 3 1 0 + HA 0.090000 0.000000 + 13 C 2 1 4 1 0 + C 0.510000 0.000000 + 14 O 0 0 4 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 4 0 0 + 0.000000 0.00000E+00 + 3 2 3 0 0 + 0.000000 0.00000E+00 + 4 2 7 0 0 + 0.000000 0.00000E+00 + 5 2 13 0 0 + 0.000000 0.00000E+00 + 6 4 5 0 0 + 0.000000 0.00000E+00 + 7 4 6 0 0 + 0.000000 0.00000E+00 + 8 4 10 0 0 + 0.000000 0.00000E+00 + 9 7 8 0 0 + 0.000000 0.00000E+00 + 10 7 9 0 0 + 0.000000 0.00000E+00 + 11 7 10 0 0 + 0.000000 0.00000E+00 + 12 10 11 0 0 + 0.000000 0.00000E+00 + 13 10 12 0 0 + 0.000000 0.00000E+00 + 14 13 14 0 0 + 0.000000 0.00000E+00 + 1 2 1 4 0 0 + 0.000000 0.00000E+00 + 2 1 2 3 0 0 + 0.000000 0.00000E+00 + 3 1 2 7 0 0 + 0.000000 0.00000E+00 + 4 1 2 13 0 0 + 0.000000 0.00000E+00 + 5 3 2 7 0 0 + 0.000000 0.00000E+00 + 6 3 2 13 0 0 + 0.000000 0.00000E+00 + 7 7 2 13 0 0 + 0.000000 0.00000E+00 + 8 1 4 5 0 0 + 0.000000 0.00000E+00 + 9 1 4 6 0 0 + 0.000000 0.00000E+00 + 10 1 4 10 0 0 + 0.000000 0.00000E+00 + 11 5 4 6 0 0 + 0.000000 0.00000E+00 + 12 5 4 10 0 0 + 0.000000 0.00000E+00 + 13 6 4 10 0 0 + 0.000000 0.00000E+00 + 14 2 7 8 0 0 + 0.000000 0.00000E+00 + 15 2 7 9 0 0 + 0.000000 0.00000E+00 + 16 2 7 10 0 0 + 0.000000 0.00000E+00 + 17 8 7 9 0 0 + 0.000000 0.00000E+00 + 18 8 7 10 0 0 + 0.000000 0.00000E+00 + 19 9 7 10 0 0 + 0.000000 0.00000E+00 + 20 4 10 7 0 0 + 0.000000 0.00000E+00 + 21 4 10 11 0 0 + 0.000000 0.00000E+00 + 22 4 10 12 0 0 + 0.000000 0.00000E+00 + 23 7 10 11 0 0 + 0.000000 0.00000E+00 + 24 7 10 12 0 0 + 0.000000 0.00000E+00 + 25 11 10 12 0 0 + 0.000000 0.00000E+00 + 26 2 13 14 0 0 + 0.000000 0.00000E+00 + 1 4 1 2 3 0 0 + 0 0.000000 0.00000E+00 + 2 4 1 2 7 0 0 + 0 0.000000 0.00000E+00 + 3 4 1 2 13 0 0 + 0 0.000000 0.00000E+00 + 4 2 1 4 5 0 0 + 0 0.000000 0.00000E+00 + 5 2 1 4 6 0 0 + 0 0.000000 0.00000E+00 + 6 2 1 4 10 0 0 + 0 0.000000 0.00000E+00 + 7 1 2 7 8 0 0 + 0 0.000000 0.00000E+00 + 8 1 2 7 9 0 0 + 0 0.000000 0.00000E+00 + 9 1 2 7 10 0 0 + 0 0.000000 0.00000E+00 + 10 3 2 7 8 0 0 + 0 0.000000 0.00000E+00 + 11 3 2 7 9 0 0 + 0 0.000000 0.00000E+00 + 12 3 2 7 10 0 0 + 0 0.000000 0.00000E+00 + 13 13 2 7 8 0 0 + 0 0.000000 0.00000E+00 + 14 13 2 7 9 0 0 + 0 0.000000 0.00000E+00 + 15 13 2 7 10 0 0 + 0 0.000000 0.00000E+00 + 16 1 2 13 14 0 0 + 0 0.000000 0.00000E+00 + 17 3 2 13 14 0 0 + 0 0.000000 0.00000E+00 + 18 7 2 13 14 0 0 + 0 0.000000 0.00000E+00 + 19 1 4 10 7 0 0 + 0 0.000000 0.00000E+00 + 20 1 4 10 11 0 0 + 0 0.000000 0.00000E+00 + 21 1 4 10 12 0 0 + 0 0.000000 0.00000E+00 + 22 5 4 10 7 0 0 + 0 0.000000 0.00000E+00 + 23 5 4 10 11 0 0 + 0 0.000000 0.00000E+00 + 24 5 4 10 12 0 0 + 0 0.000000 0.00000E+00 + 25 6 4 10 7 0 0 + 0 0.000000 0.00000E+00 + 26 6 4 10 11 0 0 + 0 0.000000 0.00000E+00 + 27 6 4 10 12 0 0 + 0 0.000000 0.00000E+00 + 28 2 7 10 4 0 0 + 0 0.000000 0.00000E+00 + 29 2 7 10 11 0 0 + 0 0.000000 0.00000E+00 + 30 2 7 10 12 0 0 + 0 0.000000 0.00000E+00 + 31 8 7 10 4 0 0 + 0 0.000000 0.00000E+00 + 32 8 7 10 11 0 0 + 0 0.000000 0.00000E+00 + 33 8 7 10 12 0 0 + 0 0.000000 0.00000E+00 + 34 9 7 10 4 0 0 + 0 0.000000 0.00000E+00 + 35 9 7 10 11 0 0 + 0 0.000000 0.00000E+00 + 36 9 7 10 12 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/SER.sgm b/src/data/charmm_s/SER.sgm new file mode 100644 index 0000000000..56d59a4d92 --- /dev/null +++ b/src/data/charmm_s/SER.sgm @@ -0,0 +1,113 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 11 10 15 18 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT2 0.050000 0.000000 + 62HB 0 0 2 1 0 + HA 0.090000 0.000000 + 73HB 0 0 2 1 0 + HA 0.090000 0.000000 + 8 OG 0 0 2 1 0 + OH1 0.660000 0.000000 + 9 HG 0 0 2 1 0 + H 0.430000 0.000000 + 10 C 2 1 3 1 0 + C 0.510000 0.000000 + 11 O 0 0 3 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 10 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 8 0 0 + 0.000000 0.00000E+00 + 9 8 9 0 0 + 0.000000 0.00000E+00 + 10 10 11 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 10 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 10 0 0 + 0.000000 0.00000E+00 + 7 5 3 10 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 8 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 8 0 0 + 0.000000 0.00000E+00 + 13 7 5 8 0 0 + 0.000000 0.00000E+00 + 14 5 8 9 0 0 + 0.000000 0.00000E+00 + 15 3 10 11 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 10 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 10 10 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 10 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 10 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 10 11 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 10 11 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 10 11 0 0 + 0 0.000000 0.00000E+00 + 16 3 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 17 6 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 18 7 5 8 9 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/THR.sgm b/src/data/charmm_s/THR.sgm new file mode 100644 index 0000000000..1864b6328a --- /dev/null +++ b/src/data/charmm_s/THR.sgm @@ -0,0 +1,155 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 14 13 21 27 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT1 0.140000 0.000000 + 6 HB 0 0 2 1 0 + HA 0.090000 0.000000 + 7 OG1 0 0 2 1 0 + OH1 0.660000 0.000000 + 8 HG1 0 0 2 1 0 + H 0.430000 0.000000 + 9 CG2 0 0 3 1 0 + CT3 0.270000 0.000000 + 102HG2 0 0 3 1 0 + HA 0.090000 0.000000 + 113HG2 0 0 3 1 0 + HA 0.090000 0.000000 + 124HG2 0 0 3 1 0 + HA 0.090000 0.000000 + 13 C 2 1 4 1 0 + C 0.510000 0.000000 + 14 O 0 0 4 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 13 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 9 0 0 + 0.000000 0.00000E+00 + 9 7 8 0 0 + 0.000000 0.00000E+00 + 10 9 10 0 0 + 0.000000 0.00000E+00 + 11 9 11 0 0 + 0.000000 0.00000E+00 + 12 9 12 0 0 + 0.000000 0.00000E+00 + 13 13 14 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 13 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 13 0 0 + 0.000000 0.00000E+00 + 7 5 3 13 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 9 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 9 0 0 + 0.000000 0.00000E+00 + 13 7 5 9 0 0 + 0.000000 0.00000E+00 + 14 5 7 8 0 0 + 0.000000 0.00000E+00 + 15 5 9 10 0 0 + 0.000000 0.00000E+00 + 16 5 9 11 0 0 + 0.000000 0.00000E+00 + 17 5 9 12 0 0 + 0.000000 0.00000E+00 + 18 10 9 11 0 0 + 0.000000 0.00000E+00 + 19 10 9 12 0 0 + 0.000000 0.00000E+00 + 20 11 9 12 0 0 + 0.000000 0.00000E+00 + 21 3 13 14 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 13 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 9 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 9 0 0 + 0 0.000000 0.00000E+00 + 10 13 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 13 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 13 3 5 9 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 16 3 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 17 6 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 18 9 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 19 3 5 9 10 0 0 + 0 0.000000 0.00000E+00 + 20 3 5 9 11 0 0 + 0 0.000000 0.00000E+00 + 21 3 5 9 12 0 0 + 0 0.000000 0.00000E+00 + 22 6 5 9 10 0 0 + 0 0.000000 0.00000E+00 + 23 6 5 9 11 0 0 + 0 0.000000 0.00000E+00 + 24 6 5 9 12 0 0 + 0 0.000000 0.00000E+00 + 25 7 5 9 10 0 0 + 0 0.000000 0.00000E+00 + 26 7 5 9 11 0 0 + 0 0.000000 0.00000E+00 + 27 7 5 9 12 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/THR_C.sgm b/src/data/charmm_s/THR_C.sgm new file mode 100644 index 0000000000..0c182d53c7 --- /dev/null +++ b/src/data/charmm_s/THR_C.sgm @@ -0,0 +1,169 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 15 14 23 30 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT1 0.140000 0.000000 + 6 HB 0 0 2 1 0 + HA 0.090000 0.000000 + 7 OG1 0 0 2 1 0 + OH1 0.660000 0.000000 + 8 HG1 0 0 2 1 0 + H 0.430000 0.000000 + 9 CG2 0 0 3 1 0 + CT3 0.270000 0.000000 + 102HG2 0 0 3 1 0 + HA 0.090000 0.000000 + 113HG2 0 0 3 1 0 + HA 0.090000 0.000000 + 124HG2 0 0 3 1 0 + HA 0.090000 0.000000 + 13 C 0 0 3 1 0 + CC 0.340000 0.000000 + 14 O 0 0 3 1 0 + OC 0.670000 0.000000 + 15 OXT 0 0 3 1 0 + OC 0.670000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 13 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 9 0 0 + 0.000000 0.00000E+00 + 9 7 8 0 0 + 0.000000 0.00000E+00 + 10 9 10 0 0 + 0.000000 0.00000E+00 + 11 9 11 0 0 + 0.000000 0.00000E+00 + 12 9 12 0 0 + 0.000000 0.00000E+00 + 13 13 14 0 0 + 0.000000 0.00000E+00 + 14 13 15 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 13 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 13 0 0 + 0.000000 0.00000E+00 + 7 5 3 13 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 9 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 9 0 0 + 0.000000 0.00000E+00 + 13 7 5 9 0 0 + 0.000000 0.00000E+00 + 14 5 7 8 0 0 + 0.000000 0.00000E+00 + 15 5 9 10 0 0 + 0.000000 0.00000E+00 + 16 5 9 11 0 0 + 0.000000 0.00000E+00 + 17 5 9 12 0 0 + 0.000000 0.00000E+00 + 18 10 9 11 0 0 + 0.000000 0.00000E+00 + 19 10 9 12 0 0 + 0.000000 0.00000E+00 + 20 11 9 12 0 0 + 0.000000 0.00000E+00 + 21 3 13 14 0 0 + 0.000000 0.00000E+00 + 22 3 13 15 0 0 + 0.000000 0.00000E+00 + 23 14 13 15 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 13 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 9 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 9 0 0 + 0 0.000000 0.00000E+00 + 10 13 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 13 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 13 3 5 9 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 14 1 3 13 15 0 0 + 0 0.000000 0.00000E+00 + 15 4 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 16 4 3 13 15 0 0 + 0 0.000000 0.00000E+00 + 17 5 3 13 14 0 0 + 0 0.000000 0.00000E+00 + 18 5 3 13 15 0 0 + 0 0.000000 0.00000E+00 + 19 3 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 20 6 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 21 9 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 22 3 5 9 10 0 0 + 0 0.000000 0.00000E+00 + 23 3 5 9 11 0 0 + 0 0.000000 0.00000E+00 + 24 3 5 9 12 0 0 + 0 0.000000 0.00000E+00 + 25 6 5 9 10 0 0 + 0 0.000000 0.00000E+00 + 26 6 5 9 11 0 0 + 0 0.000000 0.00000E+00 + 27 6 5 9 12 0 0 + 0 0.000000 0.00000E+00 + 28 7 5 9 10 0 0 + 0 0.000000 0.00000E+00 + 29 7 5 9 11 0 0 + 0 0.000000 0.00000E+00 + 30 7 5 9 12 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/TYR.sgm b/src/data/charmm_s/TYR.sgm new file mode 100644 index 0000000000..1aa7533d01 --- /dev/null +++ b/src/data/charmm_s/TYR.sgm @@ -0,0 +1,249 @@ +# This is an automatically generated segment file +# 06/22/09 15:35:47 + 4.600000 + 21 21 33 47 0 0 1 1 + 0.000000 + 1 N 1 1 1 1 0 + NH1 0.470000 0.000000 + 2 H 0 0 1 1 0 + H 0.310000 0.000000 + 3 CA 0 0 1 1 0 + CT1 0.070000 0.000000 + 4 HA 0 0 1 1 0 + HB 0.090000 0.000000 + 5 CB 0 0 2 1 0 + CT2 0.180000 0.000000 + 62HB 0 0 2 1 0 + HA 0.090000 0.000000 + 73HB 0 0 2 1 0 + HA 0.090000 0.000000 + 8 CG 0 0 3 1 0 + CA 0.000000 0.000000 + 9 CD1 0 0 4 1 0 + CA 0.110000 0.000000 + 10 HD1 0 0 4 1 0 + HP 0.110000 0.000000 + 11 CD2 0 0 5 1 0 + CA 0.110000 0.000000 + 12 HD2 0 0 5 1 0 + HP 0.110000 0.000000 + 13 CE1 0 0 6 1 0 + CA 0.110000 0.000000 + 14 HE1 0 0 6 1 0 + HP 0.110000 0.000000 + 15 CE2 0 0 7 1 0 + CA 0.110000 0.000000 + 16 HE2 0 0 7 1 0 + HP 0.110000 0.000000 + 17 CZ 0 0 8 1 0 + CA 0.110000 0.000000 + 18 OH 0 0 8 1 0 + OH1 0.540000 0.000000 + 19 HH 0 0 8 1 0 + H 0.430000 0.000000 + 20 C 2 1 9 1 0 + C 0.510000 0.000000 + 21 O 0 0 9 1 0 + O 0.510000 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 20 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 8 0 0 + 0.000000 0.00000E+00 + 9 8 9 0 0 + 0.000000 0.00000E+00 + 10 8 11 0 0 + 0.000000 0.00000E+00 + 11 9 10 0 0 + 0.000000 0.00000E+00 + 12 9 13 0 0 + 0.000000 0.00000E+00 + 13 11 12 0 0 + 0.000000 0.00000E+00 + 14 11 15 0 0 + 0.000000 0.00000E+00 + 15 13 14 0 0 + 0.000000 0.00000E+00 + 16 13 17 0 0 + 0.000000 0.00000E+00 + 17 15 16 0 0 + 0.000000 0.00000E+00 + 18 15 17 0 0 + 0.000000 0.00000E+00 + 19 17 18 0 0 + 0.000000 0.00000E+00 + 20 18 19 0 0 + 0.000000 0.00000E+00 + 21 20 21 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 20 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 20 0 0 + 0.000000 0.00000E+00 + 7 5 3 20 0 0 + 0.000000 0.00000E+00 + 8 3 5 6 0 0 + 0.000000 0.00000E+00 + 9 3 5 7 0 0 + 0.000000 0.00000E+00 + 10 3 5 8 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 8 0 0 + 0.000000 0.00000E+00 + 13 7 5 8 0 0 + 0.000000 0.00000E+00 + 14 5 8 9 0 0 + 0.000000 0.00000E+00 + 15 5 8 11 0 0 + 0.000000 0.00000E+00 + 16 9 8 11 0 0 + 0.000000 0.00000E+00 + 17 8 9 10 0 0 + 0.000000 0.00000E+00 + 18 8 9 13 0 0 + 0.000000 0.00000E+00 + 19 10 9 13 0 0 + 0.000000 0.00000E+00 + 20 8 11 12 0 0 + 0.000000 0.00000E+00 + 21 8 11 15 0 0 + 0.000000 0.00000E+00 + 22 12 11 15 0 0 + 0.000000 0.00000E+00 + 23 9 13 14 0 0 + 0.000000 0.00000E+00 + 24 9 13 17 0 0 + 0.000000 0.00000E+00 + 25 14 13 17 0 0 + 0.000000 0.00000E+00 + 26 11 15 16 0 0 + 0.000000 0.00000E+00 + 27 11 15 17 0 0 + 0.000000 0.00000E+00 + 28 16 15 17 0 0 + 0.000000 0.00000E+00 + 29 13 17 15 0 0 + 0.000000 0.00000E+00 + 30 13 17 18 0 0 + 0.000000 0.00000E+00 + 31 15 17 18 0 0 + 0.000000 0.00000E+00 + 32 17 18 19 0 0 + 0.000000 0.00000E+00 + 33 3 20 21 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 2 1 3 5 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 3 20 0 0 + 0 0.000000 0.00000E+00 + 4 1 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 5 1 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 6 1 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 7 4 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 8 4 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 9 4 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 10 20 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 20 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 20 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 20 21 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 20 21 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 20 21 0 0 + 0 0.000000 0.00000E+00 + 16 3 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 17 3 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 18 6 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 19 6 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 20 7 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 21 7 5 8 11 0 0 + 0 0.000000 0.00000E+00 + 22 5 8 9 10 0 0 + 0 0.000000 0.00000E+00 + 23 5 8 9 13 0 0 + 0 0.000000 0.00000E+00 + 24 11 8 9 10 0 0 + 0 0.000000 0.00000E+00 + 25 11 8 9 13 0 0 + 0 0.000000 0.00000E+00 + 26 5 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 27 5 8 11 15 0 0 + 0 0.000000 0.00000E+00 + 28 9 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 29 9 8 11 15 0 0 + 0 0.000000 0.00000E+00 + 30 8 9 13 14 0 0 + 0 0.000000 0.00000E+00 + 31 8 9 13 17 0 0 + 0 0.000000 0.00000E+00 + 32 10 9 13 14 0 0 + 0 0.000000 0.00000E+00 + 33 10 9 13 17 0 0 + 0 0.000000 0.00000E+00 + 34 8 11 15 16 0 0 + 0 0.000000 0.00000E+00 + 35 8 11 15 17 0 0 + 0 0.000000 0.00000E+00 + 36 12 11 15 16 0 0 + 0 0.000000 0.00000E+00 + 37 12 11 15 17 0 0 + 0 0.000000 0.00000E+00 + 38 9 13 17 15 0 0 + 0 0.000000 0.00000E+00 + 39 9 13 17 18 0 0 + 0 0.000000 0.00000E+00 + 40 14 13 17 15 0 0 + 0 0.000000 0.00000E+00 + 41 14 13 17 18 0 0 + 0 0.000000 0.00000E+00 + 42 11 15 17 13 0 0 + 0 0.000000 0.00000E+00 + 43 11 15 17 18 0 0 + 0 0.000000 0.00000E+00 + 44 16 15 17 13 0 0 + 0 0.000000 0.00000E+00 + 45 16 15 17 18 0 0 + 0 0.000000 0.00000E+00 + 46 13 17 18 19 0 0 + 0 0.000000 0.00000E+00 + 47 15 17 18 19 0 0 + 0 0.000000 0.00000E+00