From 2e8dfdb6cc65bd54934db5960a6b843274444c9e Mon Sep 17 00:00:00 2001 From: Kurt Glaesmann Date: Tue, 8 Dec 2009 18:51:27 +0000 Subject: [PATCH] Fix sgm files to match frg file charges (they had old amber charges) HIP_N,ARG_N,LYS_N,THR_N only --- src/data/amber_s/ARG_N.sgm | 52 +++++++++++++++++++------------------- src/data/amber_s/HIP_N.sgm | 40 ++++++++++++++--------------- src/data/amber_s/LYS_N.sgm | 48 +++++++++++++++++------------------ src/data/amber_s/THR_N.sgm | 32 +++++++++++------------ 4 files changed, 86 insertions(+), 86 deletions(-) diff --git a/src/data/amber_s/ARG_N.sgm b/src/data/amber_s/ARG_N.sgm index eb09ce611c..2e35fc9f3e 100644 --- a/src/data/amber_s/ARG_N.sgm +++ b/src/data/amber_s/ARG_N.sgm @@ -4,57 +4,57 @@ $ARG_N 26 25 43 57 4 0 1 1 0.000000 1 N 0 0 0 1 1 - N3 -0.263000 0.000000 + N3 0.130500 0.000000 22H 0 0 0 1 1 - H 0.312000 0.000000 + H 0.208300 0.000000 33H 0 0 0 1 1 - H 0.312000 0.000000 + H 0.208300 0.000000 44H 0 0 0 1 1 - H 0.312000 0.000000 + H 0.208300 0.000000 5 CA 0 0 0 1 1 - CT 0.151000 0.000000 + CT -0.022300 0.000000 6 HA 0 0 0 1 1 - HP 0.048000 0.000000 + HP 0.124200 0.000000 7 CB 0 0 0 1 1 - CT -0.080000 0.000000 + CT -0.011800 0.000000 82HB 0 0 0 1 1 - HC 0.056000 0.000000 + HC 0.022600 0.000000 93HB 0 0 0 1 1 - HC 0.056000 0.000000 + HC 0.022600 0.000000 10 CG 0 0 0 1 1 - CT -0.103000 0.000000 + CT 0.023600 0.000000 112HG 0 0 0 1 1 - HC 0.074000 0.000000 + HC 0.030900 0.000000 123HG 0 0 0 1 1 - HC 0.074000 0.000000 + HC 0.030900 0.000000 13 CD 0 0 0 1 1 - CT -0.228000 0.000000 + CT 0.093500 0.000000 142HD 0 0 0 1 1 - H1 0.133000 0.000000 + H1 0.052700 0.000000 153HD 0 0 0 1 1 - H1 0.133000 0.000000 + H1 0.052700 0.000000 16 NE 0 1 0 1 1 - N2 -0.324000 0.000000 + N2 -0.565000 0.000000 17 HE 0 0 0 1 1 - H 0.269000 0.000000 + H 0.359200 0.000000 18 CZ 0 1 0 1 1 - CA 0.760000 0.000000 + CA 0.828100 0.000000 19 NH1 0 1 0 1 1 - N2 -0.624000 0.000000 + N2 -0.869300 0.000000 202HH1 0 0 0 1 1 - H 0.361000 0.000000 + H 0.449400 0.000000 213HH1 0 0 0 1 1 - H 0.361000 0.000000 + H 0.449400 0.000000 22 NH2 0 1 0 1 1 - N2 -0.624000 0.000000 + N2 -0.869300 0.000000 232HH2 0 0 0 1 1 - H 0.361000 0.000000 + H 0.449400 0.000000 243HH2 0 0 0 1 1 - H 0.361000 0.000000 + H 0.449400 0.000000 25 C 2 1 0 1 1 - C 0.616000 0.000000 + C 0.721400 0.000000 26 O 0 0 0 1 1 - O -0.504000 0.000000 + O -0.601300 0.000000 1 1 2 0 0 0.000000 0.00000E+00 2 1 3 0 0 diff --git a/src/data/amber_s/HIP_N.sgm b/src/data/amber_s/HIP_N.sgm index 28a8794433..82f6eb8709 100644 --- a/src/data/amber_s/HIP_N.sgm +++ b/src/data/amber_s/HIP_N.sgm @@ -4,45 +4,45 @@ $HIP_N 20 20 34 47 5 0 1 1 0.000000 1 N 0 0 0 1 1 - N3 -0.263000 0.000000 + N3 0.256000 0.000000 22H 0 0 0 1 1 - H 0.312000 0.000000 + H 0.170400 0.000000 33H 0 0 0 1 1 - H 0.312000 0.000000 + H 0.170400 0.000000 44H 0 0 0 1 1 - H 0.312000 0.000000 + H 0.170400 0.000000 5 CA 0 0 0 1 1 - CT 0.151000 0.000000 + CT 0.058100 0.000000 6 HA 0 0 0 1 1 - HP 0.048000 0.000000 + HP 0.104700 0.000000 7 CB 0 0 0 1 1 - CT -0.098000 0.000000 + CT 0.048400 0.000000 82HB 0 0 0 1 1 - HC 0.086000 0.000000 + HC 0.053100 0.000000 93HB 0 0 0 1 1 - HC 0.086000 0.000000 + HC 0.053100 0.000000 10 CG 0 1 0 1 1 - CC 0.058000 0.000000 + CC -0.023600 0.000000 11 ND1 0 1 0 1 1 - NA -0.058000 0.000000 + NA -0.151000 0.000000 12 HD1 0 0 0 1 1 - H 0.306000 0.000000 + H 0.382100 0.000000 13 CE1 0 1 0 1 1 - CR 0.114000 0.000000 + CR -0.001100 0.000000 14 HE1 0 0 0 1 1 - H5 0.158000 0.000000 + H5 0.264500 0.000000 15 NE2 0 1 0 1 1 - NA -0.058000 0.000000 + NA -0.173900 0.000000 16 HE2 0 0 0 1 1 - H 0.306000 0.000000 + H 0.392100 0.000000 17 CD2 0 1 0 1 1 - CW -0.037000 0.000000 + CW -0.143300 0.000000 18 HD2 0 0 0 1 1 - H4 0.153000 0.000000 + H4 0.249500 0.000000 19 C 2 1 0 1 1 - C 0.616000 0.000000 + C 0.721400 0.000000 20 O 0 0 0 1 1 - O -0.504000 0.000000 + O -0.601300 0.000000 1 1 2 0 0 0.000000 0.00000E+00 2 1 3 0 0 diff --git a/src/data/amber_s/LYS_N.sgm b/src/data/amber_s/LYS_N.sgm index 4b2ba4266b..c7da530fc6 100644 --- a/src/data/amber_s/LYS_N.sgm +++ b/src/data/amber_s/LYS_N.sgm @@ -4,53 +4,53 @@ $LYS_N 24 23 43 57 0 0 1 1 0.000000 1 N 0 0 0 1 1 - N3 -0.263000 0.000000 + N3 0.096600 0.000000 22H 0 0 0 1 1 - H 0.312000 0.000000 + H 0.216500 0.000000 33H 0 0 0 1 1 - H 0.312000 0.000000 + H 0.216500 0.000000 44H 0 0 0 1 1 - H 0.312000 0.000000 + H 0.216500 0.000000 5 CA 0 0 0 1 1 - CT 0.151000 0.000000 + CT -0.001500 0.000000 6 HA 0 0 0 1 1 - HP 0.048000 0.000000 + HP 0.118000 0.000000 7 CB 0 0 0 1 1 - CT -0.098000 0.000000 + CT 0.021200 0.000000 82HB 0 0 0 1 1 - HC 0.038000 0.000000 + HC 0.028300 0.000000 93HB 0 0 0 1 1 - HC 0.038000 0.000000 + HC 0.028300 0.000000 10 CG 0 0 0 1 1 - CT -0.160000 0.000000 + CT -0.004800 0.000000 112HG 0 0 0 1 1 - HC 0.116000 0.000000 + HC 0.012100 0.000000 123HG 0 0 0 1 1 - HC 0.116000 0.000000 + HC 0.012100 0.000000 13 CD 0 0 0 1 1 - CT -0.180000 0.000000 + CT -0.060800 0.000000 142HD 0 0 0 1 1 - HC 0.122000 0.000000 + HC 0.063300 0.000000 153HD 0 0 0 1 1 - HC 0.122000 0.000000 + HC 0.063300 0.000000 16 CE 0 0 0 1 1 - CT -0.038000 0.000000 + CT -0.018100 0.000000 172HE 0 0 0 1 1 - HP 0.098000 0.000000 + HP 0.117100 0.000000 183HE 0 0 0 1 1 - HP 0.098000 0.000000 + HP 0.117100 0.000000 19 NZ 0 0 0 1 1 - N3 -0.138000 0.000000 + N3 -0.376400 0.000000 202HZ 0 0 0 1 1 - H 0.294000 0.000000 + H 0.338200 0.000000 213HZ 0 0 0 1 1 - H 0.294000 0.000000 + H 0.338200 0.000000 224HZ 0 0 0 1 1 - H 0.294000 0.000000 + H 0.338200 0.000000 23 C 2 1 0 1 1 - C 0.616000 0.000000 + C 0.721400 0.000000 24 O 0 0 0 1 1 - O -0.504000 0.000000 + O -0.601300 0.000000 1 1 2 0 0 0.000000 0.00000E+00 2 1 3 0 0 diff --git a/src/data/amber_s/THR_N.sgm b/src/data/amber_s/THR_N.sgm index 492deb99a5..eb601b5564 100644 --- a/src/data/amber_s/THR_N.sgm +++ b/src/data/amber_s/THR_N.sgm @@ -4,37 +4,37 @@ $THR_N 16 15 26 33 0 0 1 1 0.000000 1 N 0 0 0 1 1 - N3 -0.263000 0.000000 + N3 0.181200 0.000000 22H 0 0 0 1 1 - H 0.312000 0.000000 + H 0.193400 0.000000 33H 0 0 0 1 1 - H 0.312000 0.000000 + H 0.193400 0.000000 44H 0 0 0 1 1 - H 0.312000 0.000000 + H 0.193400 0.000000 5 CA 0 0 0 1 1 - CT 0.151000 0.000000 + CT 0.003400 0.000000 6 HA 0 0 0 1 1 - HP 0.048000 0.000000 + HP 0.108700 0.000000 7 CB 0 0 0 1 1 - CT 0.170000 0.000000 + CT 0.451400 0.000000 8 HB 0 0 0 1 1 - H1 0.082000 0.000000 + H1 -0.032300 0.000000 9 CG2 0 0 0 1 1 - CT -0.191000 0.000000 + CT -0.255400 0.000000 102HG2 0 0 0 1 1 - HC 0.065000 0.000000 + HC 0.062700 0.000000 113HG2 0 0 0 1 1 - HC 0.065000 0.000000 + HC 0.062700 0.000000 124HG2 0 0 0 1 1 - HC 0.065000 0.000000 + HC 0.062700 0.000000 13 OG1 0 0 0 1 1 - OH -0.550000 0.000000 + OH -0.676400 0.000000 14 HG1 0 0 0 1 1 - HO 0.310000 0.000000 + HO 0.407000 0.000000 15 C 2 1 0 1 1 - C 0.616000 0.000000 + C 0.616300 0.000000 16 O 0 0 0 1 1 - O -0.504000 0.000000 + O -0.572200 0.000000 1 1 2 0 0 0.000000 0.00000E+00 2 1 3 0 0