diff --git a/src/data/amber_s/ACE_N.sgm b/src/data/amber_s/ACE_N.sgm index 26527eaa51..4368e5b79c 100644 --- a/src/data/amber_s/ACE_N.sgm +++ b/src/data/amber_s/ACE_N.sgm @@ -1,4 +1,4 @@ -$ACE_N +$ACE_N 4.600000 6 5 7 3 0 0 1 0.000000 diff --git a/src/data/amber_s/ALA.sgm b/src/data/amber_s/ALA.sgm index d2b4f3eb17..dd3c23adb0 100644 --- a/src/data/amber_s/ALA.sgm +++ b/src/data/amber_s/ALA.sgm @@ -1,4 +1,4 @@ -$ALA +$ALA 4.600000 10 9 14 15 0 1 1 0.000000 @@ -10,17 +10,17 @@ $ALA CT 0.033700 0.000000 4 HA 0 0 0 1 1 H1 0.082300 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.182500 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.060300 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.060300 0.000000 - 84HB 0 0 0 2 2 + 84HB 0 0 0 1 1 HC 0.060300 0.000000 - 9 C 2 1 0 3 3 + 9 C 2 1 0 1 1 C 0.597300 0.000000 - 10 O 0 0 0 3 3 + 10 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ALA_C.sgm b/src/data/amber_s/ALA_C.sgm index 28d3ba490d..74e2c3ead4 100644 --- a/src/data/amber_s/ALA_C.sgm +++ b/src/data/amber_s/ALA_C.sgm @@ -1,4 +1,4 @@ -$ALA_C +$ALA_C 4.600000 11 10 16 18 1 0 1 0.000000 @@ -10,19 +10,19 @@ $ALA_C CT -0.174700 0.000000 4 HA 0 0 0 1 1 H1 0.106700 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.209300 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.076400 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.076400 0.000000 - 84HB 0 0 0 2 2 + 84HB 0 0 0 1 1 HC 0.076400 0.000000 - 9 C 0 1 0 3 3 + 9 C 0 1 0 1 1 C 0.773100 0.000000 - 10 O 0 0 0 3 3 + 10 O 0 0 0 1 1 O2 -0.805500 0.000000 - 11 OXT 0 0 0 3 3 + 11 OXT 0 0 0 1 1 O2 -0.805500 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ALA_N.sgm b/src/data/amber_s/ALA_N.sgm index 9c8bda80d3..a9d56b0ec2 100644 --- a/src/data/amber_s/ALA_N.sgm +++ b/src/data/amber_s/ALA_N.sgm @@ -1,4 +1,4 @@ -$ALA_N +$ALA_N 4.600000 12 11 19 21 0 0 1 0.000000 @@ -14,17 +14,17 @@ $ALA_N CT 0.096200 0.000000 6 HA 0 0 0 1 1 HP 0.088900 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT -0.059700 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC 0.030000 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC 0.030000 0.000000 - 104HB 0 0 0 2 2 + 104HB 0 0 0 1 1 HC 0.030000 0.000000 - 11 C 2 1 0 3 3 + 11 C 2 1 0 1 1 C 0.616300 0.000000 - 12 O 0 0 0 3 3 + 12 O 0 0 0 1 1 O -0.572200 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ARG.sgm b/src/data/amber_s/ARG.sgm index 0914b8114b..f56c2f3be0 100644 --- a/src/data/amber_s/ARG.sgm +++ b/src/data/amber_s/ARG.sgm @@ -1,4 +1,4 @@ -$ARG +$ARG 4.600000 24 23 38 51 4 6 1 0.000000 @@ -10,45 +10,45 @@ $ARG CT -0.263700 0.000000 4 HA 0 0 0 1 1 H1 0.156000 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.000700 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.032700 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.032700 0.000000 - 8 CG 0 0 0 2 2 + 8 CG 0 0 0 1 1 CT 0.039000 0.000000 - 92HG 0 0 0 2 2 + 92HG 0 0 0 1 1 HC 0.028500 0.000000 - 103HG 0 0 0 2 2 + 103HG 0 0 0 1 1 HC 0.028500 0.000000 - 11 CD 0 0 0 2 2 + 11 CD 0 0 0 1 1 CT 0.048600 0.000000 - 122HD 0 0 0 2 2 + 122HD 0 0 0 1 1 H1 0.068700 0.000000 - 133HD 0 0 0 2 2 + 133HD 0 0 0 1 1 H1 0.068700 0.000000 - 14 NE 0 1 0 2 2 + 14 NE 0 1 0 1 1 N2 -0.529500 0.000000 - 15 HE 0 0 0 2 2 + 15 HE 0 0 0 1 1 H 0.345600 0.000000 - 16 CZ 0 1 0 2 2 + 16 CZ 0 1 0 1 1 CA 0.807600 0.000000 - 17 NH1 0 1 0 2 2 + 17 NH1 0 1 0 1 1 N2 -0.862700 0.000000 - 182HH1 0 0 0 2 2 + 182HH1 0 0 0 1 1 H 0.447800 0.000000 - 193HH1 0 0 0 2 2 + 193HH1 0 0 0 1 1 H 0.447800 0.000000 - 20 NH2 0 1 0 2 2 + 20 NH2 0 1 0 1 1 N2 -0.862700 0.000000 - 212HH2 0 0 0 2 2 + 212HH2 0 0 0 1 1 H 0.447800 0.000000 - 223HH2 0 0 0 2 2 + 223HH2 0 0 0 1 1 H 0.447800 0.000000 - 23 C 2 1 0 3 3 + 23 C 2 1 0 1 1 C 0.734100 0.000000 - 24 O 0 0 0 3 3 + 24 O 0 0 0 1 1 O -0.589400 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ARG_C.sgm b/src/data/amber_s/ARG_C.sgm index 9ccfafccbd..949a95a6cd 100644 --- a/src/data/amber_s/ARG_C.sgm +++ b/src/data/amber_s/ARG_C.sgm @@ -1,4 +1,4 @@ -$ARG_C +$ARG_C 4.600000 25 24 40 54 5 0 1 0.000000 @@ -10,47 +10,47 @@ $ARG_C CT -0.306800 0.000000 4 HA 0 0 0 1 1 H1 0.144700 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.037400 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.037100 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.037100 0.000000 - 8 CG 0 0 0 2 2 + 8 CG 0 0 0 1 1 CT 0.074400 0.000000 - 92HG 0 0 0 2 2 + 92HG 0 0 0 1 1 HC 0.018500 0.000000 - 103HG 0 0 0 2 2 + 103HG 0 0 0 1 1 HC 0.018500 0.000000 - 11 CD 0 0 0 2 2 + 11 CD 0 0 0 1 1 CT 0.111400 0.000000 - 122HD 0 0 0 2 2 + 122HD 0 0 0 1 1 H1 0.046800 0.000000 - 133HD 0 0 0 2 2 + 133HD 0 0 0 1 1 H1 0.046800 0.000000 - 14 NE 0 1 0 2 2 + 14 NE 0 1 0 1 1 N2 -0.556400 0.000000 - 15 HE 0 0 0 2 2 + 15 HE 0 0 0 1 1 H 0.347900 0.000000 - 16 CZ 0 1 0 2 2 + 16 CZ 0 1 0 1 1 CA 0.836800 0.000000 - 17 NH1 0 1 0 2 2 + 17 NH1 0 1 0 1 1 N2 -0.873700 0.000000 - 182HH1 0 0 0 2 2 + 182HH1 0 0 0 1 1 H 0.449300 0.000000 - 193HH1 0 0 0 2 2 + 193HH1 0 0 0 1 1 H 0.449300 0.000000 - 20 NH2 0 1 0 2 2 + 20 NH2 0 1 0 1 1 N2 -0.873700 0.000000 - 212HH2 0 0 0 2 2 + 212HH2 0 0 0 1 1 H 0.449300 0.000000 - 223HH2 0 0 0 2 2 + 223HH2 0 0 0 1 1 H 0.449300 0.000000 - 23 C 0 1 0 3 3 + 23 C 0 1 0 1 1 C 0.855700 0.000000 - 24 O 0 0 0 3 3 + 24 O 0 0 0 1 1 O2 -0.826600 0.000000 - 25 OXT 0 0 0 3 3 + 25 OXT 0 0 0 1 1 O2 -0.826600 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ARG_N.sgm b/src/data/amber_s/ARG_N.sgm index af814efde9..c98649640e 100644 --- a/src/data/amber_s/ARG_N.sgm +++ b/src/data/amber_s/ARG_N.sgm @@ -1,4 +1,4 @@ -$ARG_N +$ARG_N 4.600000 26 25 43 57 4 0 1 0.000000 @@ -14,45 +14,45 @@ $ARG_N CT 0.151000 0.000000 6 HA 0 0 0 1 1 HP 0.048000 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT -0.080000 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC 0.056000 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC 0.056000 0.000000 - 10 CG 0 0 0 2 2 + 10 CG 0 0 0 1 1 CT -0.103000 0.000000 - 112HG 0 0 0 2 2 + 112HG 0 0 0 1 1 HC 0.074000 0.000000 - 123HG 0 0 0 2 2 + 123HG 0 0 0 1 1 HC 0.074000 0.000000 - 13 CD 0 0 0 2 2 + 13 CD 0 0 0 1 1 CT -0.228000 0.000000 - 142HD 0 0 0 2 2 + 142HD 0 0 0 1 1 H1 0.133000 0.000000 - 153HD 0 0 0 2 2 + 153HD 0 0 0 1 1 H1 0.133000 0.000000 - 16 NE 0 1 0 2 2 + 16 NE 0 1 0 1 1 N2 -0.324000 0.000000 - 17 HE 0 0 0 2 2 + 17 HE 0 0 0 1 1 H 0.269000 0.000000 - 18 CZ 0 1 0 2 2 + 18 CZ 0 1 0 1 1 CA 0.760000 0.000000 - 19 NH1 0 1 0 2 2 + 19 NH1 0 1 0 1 1 N2 -0.624000 0.000000 - 202HH1 0 0 0 2 2 + 202HH1 0 0 0 1 1 H 0.361000 0.000000 - 213HH1 0 0 0 2 2 + 213HH1 0 0 0 1 1 H 0.361000 0.000000 - 22 NH2 0 1 0 2 2 + 22 NH2 0 1 0 1 1 N2 -0.624000 0.000000 - 232HH2 0 0 0 2 2 + 232HH2 0 0 0 1 1 H 0.361000 0.000000 - 243HH2 0 0 0 2 2 + 243HH2 0 0 0 1 1 H 0.361000 0.000000 - 25 C 2 1 0 3 3 + 25 C 2 1 0 1 1 C 0.616000 0.000000 - 26 O 0 0 0 3 3 + 26 O 0 0 0 1 1 O -0.504000 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ASH.sgm b/src/data/amber_s/ASH.sgm index 7b989f5d7b..4135c88109 100644 --- a/src/data/amber_s/ASH.sgm +++ b/src/data/amber_s/ASH.sgm @@ -1,4 +1,4 @@ -$ASH +$ASH 4.600000 13 12 18 23 1 0 1 0.000000 @@ -10,23 +10,23 @@ $ASH CT 0.034100 0.000000 4 HA 0 0 0 1 1 H1 0.086400 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.031600 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.048800 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.048800 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 C 0.646200 0.000000 - 9 OD1 0 0 0 2 2 + 9 OD1 0 0 0 1 1 O -0.555400 0.000000 - 10 OD2 0 0 0 2 2 + 10 OD2 0 0 0 1 1 OH -0.637600 0.000000 - 11 HD2 0 0 0 2 2 + 11 HD2 0 0 0 1 1 HO 0.474700 0.000000 - 12 C 2 1 0 3 3 + 12 C 2 1 0 1 1 C 0.597300 0.000000 - 13 O 0 0 0 3 3 + 13 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ASN.sgm b/src/data/amber_s/ASN.sgm index 02005b2269..438e737c7f 100644 --- a/src/data/amber_s/ASN.sgm +++ b/src/data/amber_s/ASN.sgm @@ -1,4 +1,4 @@ -$ASN +$ASN 4.600000 14 13 20 25 2 4 1 0.000000 @@ -10,25 +10,25 @@ $ASN CT 0.014300 0.000000 4 HA 0 0 0 1 1 H1 0.104800 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.204100 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.079700 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.079700 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 C 0.713000 0.000000 - 9 OD1 0 0 0 2 2 + 9 OD1 0 0 0 1 1 O -0.593100 0.000000 - 10 ND2 0 1 0 2 2 + 10 ND2 0 1 0 1 1 N -0.919100 0.000000 - 112HD2 0 0 0 2 2 + 112HD2 0 0 0 1 1 H 0.419600 0.000000 - 123HD2 0 0 0 2 2 + 123HD2 0 0 0 1 1 H 0.419600 0.000000 - 13 C 2 1 0 3 3 + 13 C 2 1 0 1 1 C 0.597300 0.000000 - 14 O 0 0 0 3 3 + 14 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ASN_C.sgm b/src/data/amber_s/ASN_C.sgm index b3637a9d7d..bf8d451b54 100644 --- a/src/data/amber_s/ASN_C.sgm +++ b/src/data/amber_s/ASN_C.sgm @@ -1,4 +1,4 @@ -$ASN_C +$ASN_C 4.600000 15 14 22 28 3 0 1 0.000000 @@ -10,27 +10,27 @@ $ASN_C CT -0.208000 0.000000 4 HA 0 0 0 1 1 H1 0.135800 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.229900 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.102300 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.102300 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 C 0.715300 0.000000 - 9 OD1 0 0 0 2 2 + 9 OD1 0 0 0 1 1 O -0.601000 0.000000 - 10 ND2 0 1 0 2 2 + 10 ND2 0 1 0 1 1 N -0.908400 0.000000 - 112HD2 0 0 0 2 2 + 112HD2 0 0 0 1 1 H 0.415000 0.000000 - 123HD2 0 0 0 2 2 + 123HD2 0 0 0 1 1 H 0.415000 0.000000 - 13 C 0 1 0 3 3 + 13 C 0 1 0 1 1 C 0.805000 0.000000 - 14 O 0 0 0 3 3 + 14 O 0 0 0 1 1 O2 -0.814700 0.000000 - 15 OXT 0 0 0 3 3 + 15 OXT 0 0 0 1 1 O2 -0.814700 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ASN_N.sgm b/src/data/amber_s/ASN_N.sgm index a2f6122ebe..82b96ebc0d 100644 --- a/src/data/amber_s/ASN_N.sgm +++ b/src/data/amber_s/ASN_N.sgm @@ -1,4 +1,4 @@ -$ASN_N +$ASN_N 4.600000 16 15 25 31 2 0 1 0.000000 @@ -14,25 +14,25 @@ $ASN_N CT 0.036800 0.000000 6 HA 0 0 0 1 1 HP 0.123100 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT -0.028300 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC 0.051500 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC 0.051500 0.000000 - 10 CG 0 1 0 2 2 + 10 CG 0 1 0 1 1 C 0.583300 0.000000 - 11 OD1 0 0 0 2 2 + 11 OD1 0 0 0 1 1 O -0.574400 0.000000 - 12 ND2 0 1 0 2 2 + 12 ND2 0 1 0 1 1 N -0.863400 0.000000 - 132HD2 0 0 0 2 2 + 132HD2 0 0 0 1 1 H 0.409700 0.000000 - 143HD2 0 0 0 2 2 + 143HD2 0 0 0 1 1 H 0.409700 0.000000 - 15 C 2 1 0 3 3 + 15 C 2 1 0 1 1 C 0.616300 0.000000 - 16 O 0 0 0 3 3 + 16 O 0 0 0 1 1 O -0.572200 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ASP.sgm b/src/data/amber_s/ASP.sgm index b2d8e86c5e..3b4ee30805 100644 --- a/src/data/amber_s/ASP.sgm +++ b/src/data/amber_s/ASP.sgm @@ -1,4 +1,4 @@ -$ASP +$ASP 4.600000 12 11 17 21 1 1 1 0.000000 @@ -10,21 +10,21 @@ $ASP CT 0.038100 0.000000 4 HA 0 0 0 1 1 H1 0.088000 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.030300 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC -0.012200 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC -0.012200 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 C 0.799400 0.000000 - 9 OD1 0 0 0 2 2 + 9 OD1 0 0 0 1 1 O2 -0.801400 0.000000 - 10 OD2 0 0 0 2 2 + 10 OD2 0 0 0 1 1 O2 -0.801400 0.000000 - 11 C 2 1 0 3 3 + 11 C 2 1 0 1 1 C 0.536600 0.000000 - 12 O 0 0 0 3 3 + 12 O 0 0 0 1 1 O -0.581900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ASP_C.sgm b/src/data/amber_s/ASP_C.sgm index d32deef6f0..b6575373ad 100644 --- a/src/data/amber_s/ASP_C.sgm +++ b/src/data/amber_s/ASP_C.sgm @@ -1,4 +1,4 @@ -$ASP_C +$ASP_C 4.600000 13 12 19 24 2 0 1 0.000000 @@ -10,23 +10,23 @@ $ASP_C CT -0.181700 0.000000 4 HA 0 0 0 1 1 H1 0.104600 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.067700 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC -0.021200 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC -0.021200 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 C 0.885100 0.000000 - 9 OD1 0 0 0 2 2 + 9 OD1 0 0 0 1 1 O2 -0.816200 0.000000 - 10 OD2 0 0 0 2 2 + 10 OD2 0 0 0 1 1 O2 -0.816200 0.000000 - 11 C 0 1 0 3 3 + 11 C 0 1 0 1 1 C 0.725600 0.000000 - 12 O 0 0 0 3 3 + 12 O 0 0 0 1 1 O2 -0.788700 0.000000 - 13 OXT 0 0 0 3 3 + 13 OXT 0 0 0 1 1 O2 -0.788700 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ASP_N.sgm b/src/data/amber_s/ASP_N.sgm index bdf27a0e62..b914dd2dae 100644 --- a/src/data/amber_s/ASP_N.sgm +++ b/src/data/amber_s/ASP_N.sgm @@ -1,4 +1,4 @@ -$ASP_N +$ASP_N 4.600000 14 13 22 27 1 0 1 0.000000 @@ -14,21 +14,21 @@ $ASP_N CT 0.029200 0.000000 6 HA 0 0 0 1 1 HP 0.114100 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT -0.023500 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC -0.016900 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC -0.016900 0.000000 - 10 CG 0 1 0 2 2 + 10 CG 0 1 0 1 1 C 0.819400 0.000000 - 11 OD1 0 0 0 2 2 + 11 OD1 0 0 0 1 1 O2 -0.808400 0.000000 - 12 OD2 0 0 0 2 2 + 12 OD2 0 0 0 1 1 O2 -0.808400 0.000000 - 13 C 2 1 0 3 3 + 13 C 2 1 0 1 1 C 0.562100 0.000000 - 14 O 0 0 0 3 3 + 14 O 0 0 0 1 1 O -0.588900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYS.sgm b/src/data/amber_s/CYS.sgm index ee60702f20..4a5f65bafa 100644 --- a/src/data/amber_s/CYS.sgm +++ b/src/data/amber_s/CYS.sgm @@ -1,4 +1,4 @@ -$CYS +$CYS 4.600000 11 10 15 18 0 2 1 0.000000 @@ -10,19 +10,19 @@ $CYS CT 0.021300 0.000000 4 HA 0 0 0 1 1 H1 0.112400 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.123100 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 H1 0.111200 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 H1 0.111200 0.000000 - 8 SG 0 0 0 2 2 + 8 SG 0 0 0 1 1 SH -0.311900 0.000000 - 9 HG 0 0 0 2 2 + 9 HG 0 0 0 1 1 HS 0.193300 0.000000 - 10 C 2 1 0 3 3 + 10 C 2 1 0 1 1 C 0.597300 0.000000 - 11 O 0 0 0 3 3 + 11 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYS_C.sgm b/src/data/amber_s/CYS_C.sgm index eab9641530..696704f910 100644 --- a/src/data/amber_s/CYS_C.sgm +++ b/src/data/amber_s/CYS_C.sgm @@ -1,4 +1,4 @@ -$CYS_C +$CYS_C 4.600000 12 11 17 21 1 0 1 0.000000 @@ -10,21 +10,21 @@ $CYS_C CT -0.163500 0.000000 4 HA 0 0 0 1 1 H1 0.139600 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.199600 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 H1 0.143700 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 H1 0.143700 0.000000 - 8 SG 0 0 0 2 2 + 8 SG 0 0 0 1 1 SH -0.310200 0.000000 - 9 HG 0 0 0 2 2 + 9 HG 0 0 0 1 1 HS 0.206800 0.000000 - 10 C 0 1 0 3 3 + 10 C 0 1 0 1 1 C 0.749700 0.000000 - 11 O 0 0 0 3 3 + 11 O 0 0 0 1 1 O2 -0.798100 0.000000 - 12 OXT 0 0 0 3 3 + 12 OXT 0 0 0 1 1 O2 -0.798100 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYS_N.sgm b/src/data/amber_s/CYS_N.sgm index f57a355c0c..2748710add 100644 --- a/src/data/amber_s/CYS_N.sgm +++ b/src/data/amber_s/CYS_N.sgm @@ -1,4 +1,4 @@ -$CYS_N +$CYS_N 4.600000 13 12 20 24 0 0 1 0.000000 @@ -14,19 +14,19 @@ $CYS_N CT 0.092700 0.000000 6 HA 0 0 0 1 1 HP 0.141100 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT -0.119500 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 H1 0.118800 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 H1 0.118800 0.000000 - 10 SG 0 0 0 2 2 + 10 SG 0 0 0 1 1 SH -0.329800 0.000000 - 11 HG 0 0 0 2 2 + 11 HG 0 0 0 1 1 HS 0.197500 0.000000 - 12 C 2 1 0 3 3 + 12 C 2 1 0 1 1 C 0.612300 0.000000 - 13 O 0 0 0 3 3 + 13 O 0 0 0 1 1 O -0.571300 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYX.sgm b/src/data/amber_s/CYX.sgm index 0a1b94031e..cf3b91ac6b 100644 --- a/src/data/amber_s/CYX.sgm +++ b/src/data/amber_s/CYX.sgm @@ -1,4 +1,4 @@ -$CYX +$CYX 4.600000 10 9 14 15 0 0 1 0.000000 @@ -10,17 +10,17 @@ $CYX CT 0.042900 0.000000 4 HA 0 0 0 1 1 H1 0.076600 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.079000 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 H1 0.091000 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 H1 0.091000 0.000000 - 8 SG 3 0 0 2 2 + 8 SG 3 0 0 1 1 S -0.108100 0.000000 - 9 C 2 1 0 3 3 + 9 C 2 1 0 1 1 C 0.597300 0.000000 - 10 O 0 0 0 3 3 + 10 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYX1.sgm b/src/data/amber_s/CYX1.sgm index 1797d65ae7..a38b2e521c 100644 --- a/src/data/amber_s/CYX1.sgm +++ b/src/data/amber_s/CYX1.sgm @@ -1,4 +1,4 @@ -$CYX1 +$CYX1 4.600000 10 9 14 18 0 0 1 0.000000 @@ -10,17 +10,17 @@ $CYX1 CT 0.042900 0.000000 4 HA 0 0 0 1 1 H1 0.076600 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.079000 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 H1 0.091000 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 H1 0.091000 0.000000 - 8 SG 3 0 0 2 2 + 8 SG 3 0 0 1 1 S -0.108100 0.000000 - 9 C 2 1 0 3 3 + 9 C 2 1 0 1 1 C 0.597300 0.000000 - 10 O 0 0 0 3 3 + 10 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYX2.sgm b/src/data/amber_s/CYX2.sgm index 09478d1781..8c5cec717e 100644 --- a/src/data/amber_s/CYX2.sgm +++ b/src/data/amber_s/CYX2.sgm @@ -1,4 +1,4 @@ -$CYX2 +$CYX2 4.600000 10 9 14 15 0 0 1 0.000000 @@ -10,17 +10,17 @@ $CYX2 CT 0.042900 0.000000 4 HA 0 0 0 1 1 H1 0.076600 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.079000 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 H1 0.091000 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 H1 0.091000 0.000000 - 8 SG 3 0 0 2 2 + 8 SG 3 0 0 1 1 S -0.108100 0.000000 - 9 C 2 1 0 3 3 + 9 C 2 1 0 1 1 C 0.597300 0.000000 - 10 O 0 0 0 3 3 + 10 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYX_C.sgm b/src/data/amber_s/CYX_C.sgm index 7b2d86cf0a..b9df14ba1c 100644 --- a/src/data/amber_s/CYX_C.sgm +++ b/src/data/amber_s/CYX_C.sgm @@ -1,4 +1,4 @@ -$CYX_C +$CYX_C 4.600000 11 10 16 18 1 0 1 0.000000 @@ -10,19 +10,19 @@ $CYX_C CT -0.131800 0.000000 4 HA 0 0 0 1 1 H1 0.093800 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.194300 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 H1 0.122800 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 H1 0.122800 0.000000 - 8 SG 3 0 0 2 2 + 8 SG 3 0 0 1 1 S -0.052900 0.000000 - 9 C 0 1 0 3 3 + 9 C 0 1 0 1 1 C 0.761800 0.000000 - 10 O 0 0 0 3 3 + 10 O 0 0 0 1 1 O2 -0.804100 0.000000 - 11 OXT 0 0 0 3 3 + 11 OXT 0 0 0 1 1 O2 -0.804100 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/Cl.sgm b/src/data/amber_s/Cl.sgm index c99f5744f8..c8a7d4eabf 100644 --- a/src/data/amber_s/Cl.sgm +++ b/src/data/amber_s/Cl.sgm @@ -1,5 +1,5 @@ -# This is an automatically generated segment file -# +# This is an automatically generated segment file +# 4.600000 1 0 0 0 0 0 1 0.000000 diff --git a/src/data/amber_s/GLH.sgm b/src/data/amber_s/GLH.sgm index c01553a16b..d89d7e1ec2 100644 --- a/src/data/amber_s/GLH.sgm +++ b/src/data/amber_s/GLH.sgm @@ -1,4 +1,4 @@ -$GLH +$GLH 4.600000 16 15 24 32 1 0 1 0.000000 @@ -10,29 +10,29 @@ $GLH CT 0.014500 0.000000 4 HA 0 0 0 1 1 H1 0.077900 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.007100 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.025600 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.025600 0.000000 - 8 CG 0 0 0 2 2 + 8 CG 0 0 0 1 1 CT -0.017400 0.000000 - 92HG 0 0 0 2 2 + 92HG 0 0 0 1 1 HC 0.043000 0.000000 - 103HG 0 0 0 2 2 + 103HG 0 0 0 1 1 HC 0.043000 0.000000 - 11 CD 0 1 0 2 2 + 11 CD 0 1 0 1 1 C 0.680100 0.000000 - 12 OE1 0 0 0 2 2 + 12 OE1 0 0 0 1 1 O -0.583800 0.000000 - 13 OE2 0 0 0 2 2 + 13 OE2 0 0 0 1 1 OH -0.651100 0.000000 - 14 HE2 0 0 0 2 2 + 14 HE2 0 0 0 1 1 HO 0.464100 0.000000 - 15 C 2 1 0 3 3 + 15 C 2 1 0 1 1 C 0.597300 0.000000 - 16 O 0 0 0 3 3 + 16 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/GLN.sgm b/src/data/amber_s/GLN.sgm index 1f8402a1a8..433b07b85a 100644 --- a/src/data/amber_s/GLN.sgm +++ b/src/data/amber_s/GLN.sgm @@ -1,4 +1,4 @@ -$GLN +$GLN 4.600000 17 16 26 34 2 0 1 0.000000 @@ -10,31 +10,31 @@ $GLN CT -0.003100 0.000000 4 HA 0 0 0 1 1 H1 0.085000 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.003600 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.017100 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.017100 0.000000 - 8 CG 0 0 0 2 2 + 8 CG 0 0 0 1 1 CT -0.064500 0.000000 - 92HG 0 0 0 2 2 + 92HG 0 0 0 1 1 HC 0.035200 0.000000 - 103HG 0 0 0 2 2 + 103HG 0 0 0 1 1 HC 0.035200 0.000000 - 11 CD 0 1 0 2 2 + 11 CD 0 1 0 1 1 C 0.695100 0.000000 - 12 OE1 0 0 0 2 2 + 12 OE1 0 0 0 1 1 O -0.608600 0.000000 - 13 NE2 0 1 0 2 2 + 13 NE2 0 1 0 1 1 N -0.940700 0.000000 - 142HE2 0 0 0 2 2 + 142HE2 0 0 0 1 1 H 0.425100 0.000000 - 153HE2 0 0 0 2 2 + 153HE2 0 0 0 1 1 H 0.425100 0.000000 - 16 C 2 1 0 3 3 + 16 C 2 1 0 1 1 C 0.597300 0.000000 - 17 O 0 0 0 3 3 + 17 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/GLN_C.sgm b/src/data/amber_s/GLN_C.sgm index 45b8f5983b..c21fc91f69 100644 --- a/src/data/amber_s/GLN_C.sgm +++ b/src/data/amber_s/GLN_C.sgm @@ -1,4 +1,4 @@ -$GLN_C +$GLN_C 4.600000 18 17 28 37 3 0 1 0.000000 @@ -10,33 +10,33 @@ $GLN_C CT -0.224800 0.000000 4 HA 0 0 0 1 1 H1 0.123200 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.066400 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.045200 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.045200 0.000000 - 8 CG 0 0 0 2 2 + 8 CG 0 0 0 1 1 CT -0.021000 0.000000 - 92HG 0 0 0 2 2 + 92HG 0 0 0 1 1 HC 0.020300 0.000000 - 103HG 0 0 0 2 2 + 103HG 0 0 0 1 1 HC 0.020300 0.000000 - 11 CD 0 1 0 2 2 + 11 CD 0 1 0 1 1 C 0.709300 0.000000 - 12 OE1 0 0 0 2 2 + 12 OE1 0 0 0 1 1 O -0.609800 0.000000 - 13 NE2 0 1 0 2 2 + 13 NE2 0 1 0 1 1 N -0.957400 0.000000 - 142HE2 0 0 0 2 2 + 142HE2 0 0 0 1 1 H 0.430400 0.000000 - 153HE2 0 0 0 2 2 + 153HE2 0 0 0 1 1 H 0.430400 0.000000 - 16 C 0 1 0 3 3 + 16 C 0 1 0 1 1 C 0.777500 0.000000 - 17 O 0 0 0 3 3 + 17 O 0 0 0 1 1 O2 -0.804200 0.000000 - 18 OXT 0 0 0 3 3 + 18 OXT 0 0 0 1 1 O2 -0.804200 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/GLN_N.sgm b/src/data/amber_s/GLN_N.sgm index ac6740684f..dee5e7ae4a 100644 --- a/src/data/amber_s/GLN_N.sgm +++ b/src/data/amber_s/GLN_N.sgm @@ -1,4 +1,4 @@ -$GLN_N +$GLN_N 4.600000 19 18 31 40 2 0 1 0.000000 @@ -14,31 +14,31 @@ $GLN_N CT 0.053600 0.000000 6 HA 0 0 0 1 1 HP 0.101500 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT 0.065100 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC 0.005000 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC 0.005000 0.000000 - 10 CG 0 0 0 2 2 + 10 CG 0 0 0 1 1 CT -0.090300 0.000000 - 112HG 0 0 0 2 2 + 112HG 0 0 0 1 1 HC 0.033100 0.000000 - 123HG 0 0 0 2 2 + 123HG 0 0 0 1 1 HC 0.033100 0.000000 - 13 CD 0 1 0 2 2 + 13 CD 0 1 0 1 1 C 0.735400 0.000000 - 14 OE1 0 0 0 2 2 + 14 OE1 0 0 0 1 1 O -0.613300 0.000000 - 15 NE2 0 1 0 2 2 + 15 NE2 0 1 0 1 1 N -1.003100 0.000000 - 162HE2 0 0 0 2 2 + 162HE2 0 0 0 1 1 H 0.442900 0.000000 - 173HE2 0 0 0 2 2 + 173HE2 0 0 0 1 1 H 0.442900 0.000000 - 18 C 2 1 0 3 3 + 18 C 2 1 0 1 1 C 0.612300 0.000000 - 19 O 0 0 0 3 3 + 19 O 0 0 0 1 1 O -0.571300 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/GLU.sgm b/src/data/amber_s/GLU.sgm index e654cc34f7..369c500610 100644 --- a/src/data/amber_s/GLU.sgm +++ b/src/data/amber_s/GLU.sgm @@ -1,4 +1,4 @@ -$GLU +$GLU 4.600000 15 14 23 30 1 4 1 0.000000 @@ -10,27 +10,27 @@ $GLU CT 0.039700 0.000000 4 HA 0 0 0 1 1 H1 0.110500 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT 0.056000 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC -0.017300 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC -0.017300 0.000000 - 8 CG 0 0 0 2 2 + 8 CG 0 0 0 1 1 CT 0.013600 0.000000 - 92HG 0 0 0 2 2 + 92HG 0 0 0 1 1 HC -0.042500 0.000000 - 103HG 0 0 0 2 2 + 103HG 0 0 0 1 1 HC -0.042500 0.000000 - 11 CD 0 1 0 2 2 + 11 CD 0 1 0 1 1 C 0.805400 0.000000 - 12 OE1 0 0 0 2 2 + 12 OE1 0 0 0 1 1 O2 -0.818800 0.000000 - 13 OE2 0 0 0 2 2 + 13 OE2 0 0 0 1 1 O2 -0.818800 0.000000 - 14 C 2 1 0 3 3 + 14 C 2 1 0 1 1 C 0.536600 0.000000 - 15 O 0 0 0 3 3 + 15 O 0 0 0 1 1 O -0.581900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/GLU_C.sgm b/src/data/amber_s/GLU_C.sgm index 0f79b3e288..32a93ba2c9 100644 --- a/src/data/amber_s/GLU_C.sgm +++ b/src/data/amber_s/GLU_C.sgm @@ -1,4 +1,4 @@ -$GLU_C +$GLU_C 4.600000 16 15 25 33 2 0 1 0.000000 @@ -10,29 +10,29 @@ $GLU_C CT -0.205900 0.000000 4 HA 0 0 0 1 1 H1 0.139900 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT 0.007100 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC -0.007800 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC -0.007800 0.000000 - 8 CG 0 0 0 2 2 + 8 CG 0 0 0 1 1 CT 0.067500 0.000000 - 92HG 0 0 0 2 2 + 92HG 0 0 0 1 1 HC -0.054800 0.000000 - 103HG 0 0 0 2 2 + 103HG 0 0 0 1 1 HC -0.054800 0.000000 - 11 CD 0 1 0 2 2 + 11 CD 0 1 0 1 1 C 0.818300 0.000000 - 12 OE1 0 0 0 2 2 + 12 OE1 0 0 0 1 1 O2 -0.822000 0.000000 - 13 OE2 0 0 0 2 2 + 13 OE2 0 0 0 1 1 O2 -0.822000 0.000000 - 14 C 0 1 0 3 3 + 14 C 0 1 0 1 1 C 0.742000 0.000000 - 15 O 0 0 0 3 3 + 15 O 0 0 0 1 1 O2 -0.793000 0.000000 - 16 OXT 0 0 0 3 3 + 16 OXT 0 0 0 1 1 O2 -0.793000 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/GLU_N.sgm b/src/data/amber_s/GLU_N.sgm index 8adc210189..fd8a803e52 100644 --- a/src/data/amber_s/GLU_N.sgm +++ b/src/data/amber_s/GLU_N.sgm @@ -1,4 +1,4 @@ -$GLU_N +$GLU_N 4.600000 17 16 28 36 1 0 1 0.000000 @@ -14,27 +14,27 @@ $GLU_N CT 0.058800 0.000000 6 HA 0 0 0 1 1 HP 0.120200 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT 0.090900 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC -0.023200 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC -0.023200 0.000000 - 10 CG 0 0 0 2 2 + 10 CG 0 0 0 1 1 CT -0.023600 0.000000 - 112HG 0 0 0 2 2 + 112HG 0 0 0 1 1 HC -0.031500 0.000000 - 123HG 0 0 0 2 2 + 123HG 0 0 0 1 1 HC -0.031500 0.000000 - 13 CD 0 1 0 2 2 + 13 CD 0 1 0 1 1 C 0.808700 0.000000 - 14 OE1 0 0 0 2 2 + 14 OE1 0 0 0 1 1 O2 -0.818900 0.000000 - 15 OE2 0 0 0 2 2 + 15 OE2 0 0 0 1 1 O2 -0.818900 0.000000 - 16 C 2 1 0 3 3 + 16 C 2 1 0 1 1 C 0.562100 0.000000 - 17 O 0 0 0 3 3 + 17 O 0 0 0 1 1 O -0.588900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/GLY.sgm b/src/data/amber_s/GLY.sgm index 8aef3ee389..db07c0a17c 100644 --- a/src/data/amber_s/GLY.sgm +++ b/src/data/amber_s/GLY.sgm @@ -1,4 +1,4 @@ -$GLY +$GLY 4.600000 7 6 8 6 0 0 1 0.000000 @@ -12,9 +12,9 @@ $GLY H1 0.069800 0.000000 53HA 0 0 0 1 1 H1 0.069800 0.000000 - 6 C 2 1 0 2 2 + 6 C 2 1 0 1 1 C 0.597300 0.000000 - 7 O 0 0 0 2 2 + 7 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/GLY_C.sgm b/src/data/amber_s/GLY_C.sgm index 0ab2cfe908..f0d8aa7032 100644 --- a/src/data/amber_s/GLY_C.sgm +++ b/src/data/amber_s/GLY_C.sgm @@ -1,4 +1,4 @@ -$GLY_C +$GLY_C 4.600000 8 7 10 9 1 0 1 0.000000 @@ -12,11 +12,11 @@ $GLY_C H1 0.105600 0.000000 53HA 0 0 0 1 1 H1 0.105600 0.000000 - 6 C 0 1 0 2 2 + 6 C 0 1 0 1 1 C 0.723100 0.000000 - 7 O 0 0 0 2 2 + 7 O 0 0 0 1 1 O2 -0.785500 0.000000 - 8 OXT 0 0 0 2 2 + 8 OXT 0 0 0 1 1 O2 -0.785500 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/GLY_N.sgm b/src/data/amber_s/GLY_N.sgm index 520b936104..34f81fa714 100644 --- a/src/data/amber_s/GLY_N.sgm +++ b/src/data/amber_s/GLY_N.sgm @@ -1,4 +1,4 @@ -$GLY_N +$GLY_N 4.600000 9 8 13 12 0 0 1 0.000000 @@ -16,9 +16,9 @@ $GLY_N HP 0.089500 0.000000 73HA 0 0 0 1 1 HP 0.089500 0.000000 - 8 C 2 1 0 2 2 + 8 C 2 1 0 1 1 C 0.616300 0.000000 - 9 O 0 0 0 2 2 + 9 O 0 0 0 1 1 O -0.572200 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/HID.sgm b/src/data/amber_s/HID.sgm index b0539410fc..72eb6a7c31 100644 --- a/src/data/amber_s/HID.sgm +++ b/src/data/amber_s/HID.sgm @@ -1,4 +1,4 @@ -$HID +$HID 4.600000 17 17 27 37 4 6 1 0.000000 @@ -10,31 +10,31 @@ $HID CT 0.018800 0.000000 4 HA 0 0 0 1 1 H1 0.088100 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.046200 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.040200 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.040200 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 CC -0.026600 0.000000 - 9 ND1 0 1 0 2 2 + 9 ND1 0 1 0 1 1 NA -0.381100 0.000000 - 10 HD1 0 0 0 2 2 + 10 HD1 0 0 0 1 1 H 0.364900 0.000000 - 11 CE1 0 1 0 2 2 + 11 CE1 0 1 0 1 1 CR 0.205700 0.000000 - 12 HE1 0 0 0 2 2 + 12 HE1 0 0 0 1 1 H5 0.139200 0.000000 - 13 NE2 0 0 0 2 2 + 13 NE2 0 0 0 1 1 NB -0.572700 0.000000 - 14 CD2 0 1 0 2 2 + 14 CD2 0 1 0 1 1 CV 0.129200 0.000000 - 15 HD2 0 0 0 2 2 + 15 HD2 0 0 0 1 1 H4 0.114700 0.000000 - 16 C 2 1 0 3 3 + 16 C 2 1 0 1 1 C 0.597300 0.000000 - 17 O 0 0 0 3 3 + 17 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/HID_C.sgm b/src/data/amber_s/HID_C.sgm index 79726b474d..5f277146d6 100644 --- a/src/data/amber_s/HID_C.sgm +++ b/src/data/amber_s/HID_C.sgm @@ -1,4 +1,4 @@ -$HID_C +$HID_C 4.600000 18 18 29 40 5 0 1 0.000000 @@ -10,33 +10,33 @@ $HID_C CT -0.173900 0.000000 4 HA 0 0 0 1 1 H1 0.110000 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.104600 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.056500 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.056500 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 CC 0.029300 0.000000 - 9 ND1 0 1 0 2 2 + 9 ND1 0 1 0 1 1 NA -0.389200 0.000000 - 10 HD1 0 0 0 2 2 + 10 HD1 0 0 0 1 1 H 0.375500 0.000000 - 11 CE1 0 1 0 2 2 + 11 CE1 0 1 0 1 1 CR 0.192500 0.000000 - 12 HE1 0 0 0 2 2 + 12 HE1 0 0 0 1 1 H5 0.141800 0.000000 - 13 NE2 0 0 0 2 2 + 13 NE2 0 0 0 1 1 NB -0.562900 0.000000 - 14 CD2 0 1 0 2 2 + 14 CD2 0 1 0 1 1 CV 0.100100 0.000000 - 15 HD2 0 0 0 2 2 + 15 HD2 0 0 0 1 1 H4 0.124100 0.000000 - 16 C 0 1 0 3 3 + 16 C 0 1 0 1 1 C 0.761500 0.000000 - 17 O 0 0 0 3 3 + 17 O 0 0 0 1 1 O2 -0.801600 0.000000 - 18 OXT 0 0 0 3 3 + 18 OXT 0 0 0 1 1 O2 -0.801600 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/HID_N.sgm b/src/data/amber_s/HID_N.sgm index 22172553d8..22974b9ace 100644 --- a/src/data/amber_s/HID_N.sgm +++ b/src/data/amber_s/HID_N.sgm @@ -1,4 +1,4 @@ -$HID_N +$HID_N 4.600000 19 19 32 43 4 0 1 0.000000 @@ -14,31 +14,31 @@ $HID_N CT 0.096400 0.000000 6 HA 0 0 0 1 1 HP 0.095800 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT 0.025900 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC 0.020900 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC 0.020900 0.000000 - 10 CG 0 1 0 2 2 + 10 CG 0 1 0 1 1 CC -0.039900 0.000000 - 11 ND1 0 1 0 2 2 + 11 ND1 0 1 0 1 1 NA -0.381900 0.000000 - 12 HD1 0 0 0 2 2 + 12 HD1 0 0 0 1 1 H 0.363200 0.000000 - 13 CE1 0 1 0 2 2 + 13 CE1 0 1 0 1 1 CR 0.212700 0.000000 - 14 HE1 0 0 0 2 2 + 14 HE1 0 0 0 1 1 H5 0.138500 0.000000 - 15 NE2 0 0 0 2 2 + 15 NE2 0 0 0 1 1 NB -0.571100 0.000000 - 16 CD2 0 1 0 2 2 + 16 CD2 0 1 0 1 1 CV 0.104600 0.000000 - 17 HD2 0 0 0 2 2 + 17 HD2 0 0 0 1 1 H4 0.129900 0.000000 - 18 C 2 1 0 3 3 + 18 C 2 1 0 1 1 C 0.612300 0.000000 - 19 O 0 0 0 3 3 + 19 O 0 0 0 1 1 O -0.571300 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/HIE.sgm b/src/data/amber_s/HIE.sgm index dc1ff3b3ac..0905b2d8fb 100644 --- a/src/data/amber_s/HIE.sgm +++ b/src/data/amber_s/HIE.sgm @@ -1,4 +1,4 @@ -$HIE +$HIE 4.600000 17 17 27 37 4 6 1 0.000000 @@ -10,31 +10,31 @@ $HIE CT -0.058100 0.000000 4 HA 0 0 0 1 1 H1 0.136000 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.007400 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.036700 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.036700 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 CC 0.186800 0.000000 - 9 ND1 0 0 0 2 2 + 9 ND1 0 0 0 1 1 NB -0.543200 0.000000 - 10 CE1 0 1 0 2 2 + 10 CE1 0 1 0 1 1 CR 0.163500 0.000000 - 11 HE1 0 0 0 2 2 + 11 HE1 0 0 0 1 1 H5 0.143500 0.000000 - 12 NE2 0 1 0 2 2 + 12 NE2 0 1 0 1 1 NA -0.279500 0.000000 - 13 HE2 0 0 0 2 2 + 13 HE2 0 0 0 1 1 H 0.333900 0.000000 - 14 CD2 0 1 0 2 2 + 14 CD2 0 1 0 1 1 CW -0.220700 0.000000 - 15 HD2 0 0 0 2 2 + 15 HD2 0 0 0 1 1 H4 0.186200 0.000000 - 16 C 2 1 0 3 3 + 16 C 2 1 0 1 1 C 0.597300 0.000000 - 17 O 0 0 0 3 3 + 17 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/HIE_C.sgm b/src/data/amber_s/HIE_C.sgm index 2533964ba5..7f2c11a69e 100644 --- a/src/data/amber_s/HIE_C.sgm +++ b/src/data/amber_s/HIE_C.sgm @@ -1,4 +1,4 @@ -$HIE_C +$HIE_C 4.600000 18 18 29 40 5 0 1 0.000000 @@ -10,33 +10,33 @@ $HIE_C CT -0.269900 0.000000 4 HA 0 0 0 1 1 H1 0.165000 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.106800 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.062000 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.062000 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 CC 0.272400 0.000000 - 9 ND1 0 0 0 2 2 + 9 ND1 0 0 0 1 1 NB -0.551700 0.000000 - 10 CE1 0 1 0 2 2 + 10 CE1 0 1 0 1 1 CR 0.155800 0.000000 - 11 HE1 0 0 0 2 2 + 11 HE1 0 0 0 1 1 H5 0.144800 0.000000 - 12 NE2 0 1 0 2 2 + 12 NE2 0 1 0 1 1 NA -0.267000 0.000000 - 13 HE2 0 0 0 2 2 + 13 HE2 0 0 0 1 1 H 0.331900 0.000000 - 14 CD2 0 1 0 2 2 + 14 CD2 0 1 0 1 1 CW -0.258800 0.000000 - 15 HD2 0 0 0 2 2 + 15 HD2 0 0 0 1 1 H4 0.195700 0.000000 - 16 C 0 1 0 3 3 + 16 C 0 1 0 1 1 C 0.791600 0.000000 - 17 O 0 0 0 3 3 + 17 O 0 0 0 1 1 O2 -0.806500 0.000000 - 18 OXT 0 0 0 3 3 + 18 OXT 0 0 0 1 1 O2 -0.806500 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/HIE_N.sgm b/src/data/amber_s/HIE_N.sgm index d4ddb26015..099099ff64 100644 --- a/src/data/amber_s/HIE_N.sgm +++ b/src/data/amber_s/HIE_N.sgm @@ -1,4 +1,4 @@ -$HIE_N +$HIE_N 4.600000 19 19 32 43 4 0 1 0.000000 @@ -14,31 +14,31 @@ $HIE_N CT 0.023600 0.000000 6 HA 0 0 0 1 1 HP 0.138000 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT 0.048900 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC 0.022300 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC 0.022300 0.000000 - 10 CG 0 1 0 2 2 + 10 CG 0 1 0 1 1 CC 0.174000 0.000000 - 11 ND1 0 0 0 2 2 + 11 ND1 0 0 0 1 1 NB -0.557900 0.000000 - 12 CE1 0 1 0 2 2 + 12 CE1 0 1 0 1 1 CR 0.180400 0.000000 - 13 HE1 0 0 0 2 2 + 13 HE1 0 0 0 1 1 H5 0.139700 0.000000 - 14 NE2 0 1 0 2 2 + 14 NE2 0 1 0 1 1 NA -0.278100 0.000000 - 15 HE2 0 0 0 2 2 + 15 HE2 0 0 0 1 1 H 0.332400 0.000000 - 16 CD2 0 1 0 2 2 + 16 CD2 0 1 0 1 1 CW -0.234900 0.000000 - 17 HD2 0 0 0 2 2 + 17 HD2 0 0 0 1 1 H4 0.196300 0.000000 - 18 C 2 1 0 3 3 + 18 C 2 1 0 1 1 C 0.612300 0.000000 - 19 O 0 0 0 3 3 + 19 O 0 0 0 1 1 O -0.571300 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/HIP.sgm b/src/data/amber_s/HIP.sgm index 683136a406..a1af9f5368 100644 --- a/src/data/amber_s/HIP.sgm +++ b/src/data/amber_s/HIP.sgm @@ -1,4 +1,4 @@ -$HIP +$HIP 4.600000 18 18 29 41 5 5 1 0.000000 @@ -10,33 +10,33 @@ $HIP CT -0.135400 0.000000 4 HA 0 0 0 1 1 H1 0.121200 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.041400 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.081000 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.081000 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 CC -0.001200 0.000000 - 9 ND1 0 1 0 2 2 + 9 ND1 0 1 0 1 1 NA -0.151300 0.000000 - 10 HD1 0 0 0 2 2 + 10 HD1 0 0 0 1 1 H 0.386600 0.000000 - 11 CE1 0 1 0 2 2 + 11 CE1 0 1 0 1 1 CR -0.017000 0.000000 - 12 HE1 0 0 0 2 2 + 12 HE1 0 0 0 1 1 H5 0.268100 0.000000 - 13 NE2 0 1 0 2 2 + 13 NE2 0 1 0 1 1 NA -0.171800 0.000000 - 14 HE2 0 0 0 2 2 + 14 HE2 0 0 0 1 1 H 0.391100 0.000000 - 15 CD2 0 1 0 2 2 + 15 CD2 0 1 0 1 1 CW -0.114100 0.000000 - 16 HD2 0 0 0 2 2 + 16 HD2 0 0 0 1 1 H4 0.231700 0.000000 - 17 C 2 1 0 3 3 + 17 C 2 1 0 1 1 C 0.734100 0.000000 - 18 O 0 0 0 3 3 + 18 O 0 0 0 1 1 O -0.589400 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/HIP_C.sgm b/src/data/amber_s/HIP_C.sgm index a0f81bb2a8..ac8a24a071 100644 --- a/src/data/amber_s/HIP_C.sgm +++ b/src/data/amber_s/HIP_C.sgm @@ -1,4 +1,4 @@ -$HIP_C +$HIP_C 4.600000 19 19 31 44 6 0 1 0.000000 @@ -10,35 +10,35 @@ $HIP_C CT -0.144500 0.000000 4 HA 0 0 0 1 1 H1 0.111500 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.080000 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.086800 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.086800 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 CC 0.029800 0.000000 - 9 ND1 0 1 0 2 2 + 9 ND1 0 1 0 1 1 NA -0.150100 0.000000 - 10 HD1 0 0 0 2 2 + 10 HD1 0 0 0 1 1 H 0.388300 0.000000 - 11 CE1 0 1 0 2 2 + 11 CE1 0 1 0 1 1 CR -0.025100 0.000000 - 12 HE1 0 0 0 2 2 + 12 HE1 0 0 0 1 1 H5 0.269400 0.000000 - 13 NE2 0 1 0 2 2 + 13 NE2 0 1 0 1 1 NA -0.168300 0.000000 - 14 HE2 0 0 0 2 2 + 14 HE2 0 0 0 1 1 H 0.391300 0.000000 - 15 CD2 0 1 0 2 2 + 15 CD2 0 1 0 1 1 CW -0.125600 0.000000 - 16 HD2 0 0 0 2 2 + 16 HD2 0 0 0 1 1 H4 0.233600 0.000000 - 17 C 0 1 0 3 3 + 17 C 0 1 0 1 1 C 0.803200 0.000000 - 18 O 0 0 0 3 3 + 18 O 0 0 0 1 1 O2 -0.817700 0.000000 - 19 OXT 0 0 0 3 3 + 19 OXT 0 0 0 1 1 O2 -0.817700 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/HIP_N.sgm b/src/data/amber_s/HIP_N.sgm index 1bd5280aaa..538ae56662 100644 --- a/src/data/amber_s/HIP_N.sgm +++ b/src/data/amber_s/HIP_N.sgm @@ -1,4 +1,4 @@ -$HIP_N +$HIP_N 4.600000 20 20 34 47 5 0 1 0.000000 @@ -14,33 +14,33 @@ $HIP_N CT 0.151000 0.000000 6 HA 0 0 0 1 1 HP 0.048000 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT -0.098000 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC 0.086000 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC 0.086000 0.000000 - 10 CG 0 1 0 2 2 + 10 CG 0 1 0 1 1 CC 0.058000 0.000000 - 11 ND1 0 1 0 2 2 + 11 ND1 0 1 0 1 1 NA -0.058000 0.000000 - 12 HD1 0 0 0 2 2 + 12 HD1 0 0 0 1 1 H 0.306000 0.000000 - 13 CE1 0 1 0 2 2 + 13 CE1 0 1 0 1 1 CR 0.114000 0.000000 - 14 HE1 0 0 0 2 2 + 14 HE1 0 0 0 1 1 H5 0.158000 0.000000 - 15 NE2 0 1 0 2 2 + 15 NE2 0 1 0 1 1 NA -0.058000 0.000000 - 16 HE2 0 0 0 2 2 + 16 HE2 0 0 0 1 1 H 0.306000 0.000000 - 17 CD2 0 1 0 2 2 + 17 CD2 0 1 0 1 1 CW -0.037000 0.000000 - 18 HD2 0 0 0 2 2 + 18 HD2 0 0 0 1 1 H4 0.153000 0.000000 - 19 C 2 1 0 3 3 + 19 C 2 1 0 1 1 C 0.616000 0.000000 - 20 O 0 0 0 3 3 + 20 O 0 0 0 1 1 O -0.504000 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ILE.sgm b/src/data/amber_s/ILE.sgm index 2d0488112f..0ddef0dc71 100644 --- a/src/data/amber_s/ILE.sgm +++ b/src/data/amber_s/ILE.sgm @@ -1,4 +1,4 @@ -$ILE +$ILE 4.600000 19 18 32 42 0 4 1 0.000000 @@ -10,35 +10,35 @@ $ILE CT -0.059700 0.000000 4 HA 0 0 0 1 1 H1 0.086900 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT 0.130300 0.000000 - 6 HB 0 0 0 2 2 + 6 HB 0 0 0 1 1 HC 0.018700 0.000000 - 7 CG2 0 0 0 2 2 + 7 CG2 0 0 0 1 1 CT -0.320400 0.000000 - 82HG2 0 0 0 2 2 + 82HG2 0 0 0 1 1 HC 0.088200 0.000000 - 93HG2 0 0 0 2 2 + 93HG2 0 0 0 1 1 HC 0.088200 0.000000 - 104HG2 0 0 0 2 2 + 104HG2 0 0 0 1 1 HC 0.088200 0.000000 - 11 CG1 0 0 0 2 2 + 11 CG1 0 0 0 1 1 CT -0.043000 0.000000 - 122HG1 0 0 0 2 2 + 122HG1 0 0 0 1 1 HC 0.023600 0.000000 - 133HG1 0 0 0 2 2 + 133HG1 0 0 0 1 1 HC 0.023600 0.000000 - 14 CD 0 0 0 2 2 + 14 CD 0 0 0 1 1 CT -0.066000 0.000000 - 152HD 0 0 0 2 2 + 152HD 0 0 0 1 1 HC 0.018600 0.000000 - 163HD 0 0 0 2 2 + 163HD 0 0 0 1 1 HC 0.018600 0.000000 - 174HD 0 0 0 2 2 + 174HD 0 0 0 1 1 HC 0.018600 0.000000 - 18 C 2 1 0 3 3 + 18 C 2 1 0 1 1 C 0.597300 0.000000 - 19 O 0 0 0 3 3 + 19 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ILE_C.sgm b/src/data/amber_s/ILE_C.sgm index 7d75a29120..4f98d6532b 100644 --- a/src/data/amber_s/ILE_C.sgm +++ b/src/data/amber_s/ILE_C.sgm @@ -1,4 +1,4 @@ -$ILE_C +$ILE_C 4.600000 20 19 34 45 1 0 1 0.000000 @@ -10,37 +10,37 @@ $ILE_C CT -0.310000 0.000000 4 HA 0 0 0 1 1 H1 0.137500 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT 0.036300 0.000000 - 6 HB 0 0 0 2 2 + 6 HB 0 0 0 1 1 HC 0.076600 0.000000 - 7 CG2 0 0 0 2 2 + 7 CG2 0 0 0 1 1 CT -0.349800 0.000000 - 82HG2 0 0 0 2 2 + 82HG2 0 0 0 1 1 HC 0.102100 0.000000 - 93HG2 0 0 0 2 2 + 93HG2 0 0 0 1 1 HC 0.102100 0.000000 - 104HG2 0 0 0 2 2 + 104HG2 0 0 0 1 1 HC 0.102100 0.000000 - 11 CG1 0 0 0 2 2 + 11 CG1 0 0 0 1 1 CT -0.032300 0.000000 - 122HG1 0 0 0 2 2 + 122HG1 0 0 0 1 1 HC 0.032100 0.000000 - 133HG1 0 0 0 2 2 + 133HG1 0 0 0 1 1 HC 0.032100 0.000000 - 14 CD 0 0 0 2 2 + 14 CD 0 0 0 1 1 CT -0.069900 0.000000 - 152HD 0 0 0 2 2 + 152HD 0 0 0 1 1 HC 0.019600 0.000000 - 163HD 0 0 0 2 2 + 163HD 0 0 0 1 1 HC 0.019600 0.000000 - 174HD 0 0 0 2 2 + 174HD 0 0 0 1 1 HC 0.019600 0.000000 - 18 C 0 1 0 3 3 + 18 C 0 1 0 1 1 C 0.834300 0.000000 - 19 O 0 0 0 3 3 + 19 O 0 0 0 1 1 O2 -0.819000 0.000000 - 20 OXT 0 0 0 3 3 + 20 OXT 0 0 0 1 1 O2 -0.819000 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ILE_N.sgm b/src/data/amber_s/ILE_N.sgm index b8c6aca751..feae8ee4e9 100644 --- a/src/data/amber_s/ILE_N.sgm +++ b/src/data/amber_s/ILE_N.sgm @@ -1,4 +1,4 @@ -$ILE_N +$ILE_N 4.600000 21 20 37 48 0 0 1 0.000000 @@ -14,35 +14,35 @@ $ILE_N CT 0.025700 0.000000 6 HA 0 0 0 1 1 HP 0.103100 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT 0.188500 0.000000 - 8 HB 0 0 0 2 2 + 8 HB 0 0 0 1 1 HC 0.021300 0.000000 - 9 CG2 0 0 0 2 2 + 9 CG2 0 0 0 1 1 CT -0.372000 0.000000 - 102HG2 0 0 0 2 2 + 102HG2 0 0 0 1 1 HC 0.094700 0.000000 - 113HG2 0 0 0 2 2 + 113HG2 0 0 0 1 1 HC 0.094700 0.000000 - 124HG2 0 0 0 2 2 + 124HG2 0 0 0 1 1 HC 0.094700 0.000000 - 13 CG1 0 0 0 2 2 + 13 CG1 0 0 0 1 1 CT -0.038700 0.000000 - 142HG1 0 0 0 2 2 + 142HG1 0 0 0 1 1 HC 0.020100 0.000000 - 153HG1 0 0 0 2 2 + 153HG1 0 0 0 1 1 HC 0.020100 0.000000 - 16 CD 0 0 0 2 2 + 16 CD 0 0 0 1 1 CT -0.090800 0.000000 - 172HD 0 0 0 2 2 + 172HD 0 0 0 1 1 HC 0.022600 0.000000 - 183HD 0 0 0 2 2 + 183HD 0 0 0 1 1 HC 0.022600 0.000000 - 194HD 0 0 0 2 2 + 194HD 0 0 0 1 1 HC 0.022600 0.000000 - 20 C 2 1 0 3 3 + 20 C 2 1 0 1 1 C 0.612300 0.000000 - 21 O 0 0 0 3 3 + 21 O 0 0 0 1 1 O -0.571300 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/IM.sgm b/src/data/amber_s/IM.sgm index 684980dc8d..8df3ee1864 100644 --- a/src/data/amber_s/IM.sgm +++ b/src/data/amber_s/IM.sgm @@ -1,5 +1,5 @@ -# This is an automatically generated segment file -# +# This is an automatically generated segment file +# 4.600000 1 0 0 0 0 0 1 0.000000 diff --git a/src/data/amber_s/K.sgm b/src/data/amber_s/K.sgm index cbd3e3b8f4..bfc892094f 100644 --- a/src/data/amber_s/K.sgm +++ b/src/data/amber_s/K.sgm @@ -1,5 +1,5 @@ -# This is an automatically generated segment file -# +# This is an automatically generated segment file +# 4.600000 1 0 0 0 0 0 1 0.000000 diff --git a/src/data/amber_s/LEU.sgm b/src/data/amber_s/LEU.sgm index 2c7e8b8ac3..97f1610fcb 100644 --- a/src/data/amber_s/LEU.sgm +++ b/src/data/amber_s/LEU.sgm @@ -1,4 +1,4 @@ -$LEU +$LEU 4.600000 19 18 32 42 0 4 1 0.000000 @@ -10,35 +10,35 @@ $LEU CT -0.051800 0.000000 4 HA 0 0 0 1 1 H1 0.092200 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.110200 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.045700 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.045700 0.000000 - 8 CG 0 0 0 2 2 + 8 CG 0 0 0 1 1 CT 0.353100 0.000000 - 9 HG 0 0 0 2 2 + 9 HG 0 0 0 1 1 HC -0.036100 0.000000 - 10 CD1 0 0 0 2 2 + 10 CD1 0 0 0 1 1 CT -0.412100 0.000000 - 112HD1 0 0 0 2 2 + 112HD1 0 0 0 1 1 HC 0.100000 0.000000 - 123HD1 0 0 0 2 2 + 123HD1 0 0 0 1 1 HC 0.100000 0.000000 - 134HD1 0 0 0 2 2 + 134HD1 0 0 0 1 1 HC 0.100000 0.000000 - 14 CD2 0 0 0 2 2 + 14 CD2 0 0 0 1 1 CT -0.412100 0.000000 - 152HD2 0 0 0 2 2 + 152HD2 0 0 0 1 1 HC 0.100000 0.000000 - 163HD2 0 0 0 2 2 + 163HD2 0 0 0 1 1 HC 0.100000 0.000000 - 174HD2 0 0 0 2 2 + 174HD2 0 0 0 1 1 HC 0.100000 0.000000 - 18 C 2 1 0 3 3 + 18 C 2 1 0 1 1 C 0.597300 0.000000 - 19 O 0 0 0 3 3 + 19 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/LEU_C.sgm b/src/data/amber_s/LEU_C.sgm index 89db918d09..4462b353ad 100644 --- a/src/data/amber_s/LEU_C.sgm +++ b/src/data/amber_s/LEU_C.sgm @@ -1,4 +1,4 @@ -$LEU_C +$LEU_C 4.600000 20 19 34 45 1 0 1 0.000000 @@ -10,37 +10,37 @@ $LEU_C CT -0.284700 0.000000 4 HA 0 0 0 1 1 H1 0.134600 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.246900 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.097400 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.097400 0.000000 - 8 CG 0 0 0 2 2 + 8 CG 0 0 0 1 1 CT 0.370600 0.000000 - 9 HG 0 0 0 2 2 + 9 HG 0 0 0 1 1 HC -0.037400 0.000000 - 10 CD1 0 0 0 2 2 + 10 CD1 0 0 0 1 1 CT -0.416300 0.000000 - 112HD1 0 0 0 2 2 + 112HD1 0 0 0 1 1 HC 0.103800 0.000000 - 123HD1 0 0 0 2 2 + 123HD1 0 0 0 1 1 HC 0.103800 0.000000 - 134HD1 0 0 0 2 2 + 134HD1 0 0 0 1 1 HC 0.103800 0.000000 - 14 CD2 0 0 0 2 2 + 14 CD2 0 0 0 1 1 CT -0.416300 0.000000 - 152HD2 0 0 0 2 2 + 152HD2 0 0 0 1 1 HC 0.103800 0.000000 - 163HD2 0 0 0 2 2 + 163HD2 0 0 0 1 1 HC 0.103800 0.000000 - 174HD2 0 0 0 2 2 + 174HD2 0 0 0 1 1 HC 0.103800 0.000000 - 18 C 0 1 0 3 3 + 18 C 0 1 0 1 1 C 0.832600 0.000000 - 19 O 0 0 0 3 3 + 19 O 0 0 0 1 1 O2 -0.819900 0.000000 - 20 OXT 0 0 0 3 3 + 20 OXT 0 0 0 1 1 O2 -0.819900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/LEU_N.sgm b/src/data/amber_s/LEU_N.sgm index b9d07ffaf4..81f515dd45 100644 --- a/src/data/amber_s/LEU_N.sgm +++ b/src/data/amber_s/LEU_N.sgm @@ -1,4 +1,4 @@ -$LEU_N +$LEU_N 4.600000 21 20 37 48 0 0 1 0.000000 @@ -14,35 +14,35 @@ $LEU_N CT 0.010400 0.000000 6 HA 0 0 0 1 1 HP 0.105300 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT -0.024400 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC 0.025600 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC 0.025600 0.000000 - 10 CG 0 0 0 2 2 + 10 CG 0 0 0 1 1 CT 0.342100 0.000000 - 11 HG 0 0 0 2 2 + 11 HG 0 0 0 1 1 HC -0.038000 0.000000 - 12 CD1 0 0 0 2 2 + 12 CD1 0 0 0 1 1 CT -0.410600 0.000000 - 132HD1 0 0 0 2 2 + 132HD1 0 0 0 1 1 HC 0.098000 0.000000 - 143HD1 0 0 0 2 2 + 143HD1 0 0 0 1 1 HC 0.098000 0.000000 - 154HD1 0 0 0 2 2 + 154HD1 0 0 0 1 1 HC 0.098000 0.000000 - 16 CD2 0 0 0 2 2 + 16 CD2 0 0 0 1 1 CT -0.410400 0.000000 - 172HD2 0 0 0 2 2 + 172HD2 0 0 0 1 1 HC 0.098000 0.000000 - 183HD2 0 0 0 2 2 + 183HD2 0 0 0 1 1 HC 0.098000 0.000000 - 194HD2 0 0 0 2 2 + 194HD2 0 0 0 1 1 HC 0.098000 0.000000 - 20 C 2 1 0 3 3 + 20 C 2 1 0 1 1 C 0.612300 0.000000 - 21 O 0 0 0 3 3 + 21 O 0 0 0 1 1 O -0.571300 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/LYS.sgm b/src/data/amber_s/LYS.sgm index 8bebce4837..daadf48ce2 100644 --- a/src/data/amber_s/LYS.sgm +++ b/src/data/amber_s/LYS.sgm @@ -1,4 +1,4 @@ -$LYS +$LYS 4.600000 22 21 38 51 0 0 1 0.000000 @@ -10,41 +10,41 @@ $LYS CT -0.240000 0.000000 4 HA 0 0 0 1 1 H1 0.142600 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.009400 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.036200 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.036200 0.000000 - 8 CG 0 0 0 2 2 + 8 CG 0 0 0 1 1 CT 0.018700 0.000000 - 92HG 0 0 0 2 2 + 92HG 0 0 0 1 1 HC 0.010300 0.000000 - 103HG 0 0 0 2 2 + 103HG 0 0 0 1 1 HC 0.010300 0.000000 - 11 CD 0 0 0 2 2 + 11 CD 0 0 0 1 1 CT -0.047900 0.000000 - 122HD 0 0 0 2 2 + 122HD 0 0 0 1 1 HC 0.062100 0.000000 - 133HD 0 0 0 2 2 + 133HD 0 0 0 1 1 HC 0.062100 0.000000 - 14 CE 0 0 0 2 2 + 14 CE 0 0 0 1 1 CT -0.014300 0.000000 - 152HE 0 0 0 2 2 + 152HE 0 0 0 1 1 HP 0.113500 0.000000 - 163HE 0 0 0 2 2 + 163HE 0 0 0 1 1 HP 0.113500 0.000000 - 17 NZ 0 0 0 2 2 + 17 NZ 0 0 0 1 1 N3 -0.385400 0.000000 - 182HZ 0 0 0 2 2 + 182HZ 0 0 0 1 1 H 0.340000 0.000000 - 193HZ 0 0 0 2 2 + 193HZ 0 0 0 1 1 H 0.340000 0.000000 - 204HZ 0 0 0 2 2 + 204HZ 0 0 0 1 1 H 0.340000 0.000000 - 21 C 2 1 0 3 3 + 21 C 2 1 0 1 1 C 0.734100 0.000000 - 22 O 0 0 0 3 3 + 22 O 0 0 0 1 1 O -0.589400 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/LYS_C.sgm b/src/data/amber_s/LYS_C.sgm index 136906db9d..683726ba8d 100644 --- a/src/data/amber_s/LYS_C.sgm +++ b/src/data/amber_s/LYS_C.sgm @@ -1,4 +1,4 @@ -$LYS_C +$LYS_C 4.600000 23 22 40 54 1 0 1 0.000000 @@ -10,43 +10,43 @@ $LYS_C CT -0.290300 0.000000 4 HA 0 0 0 1 1 H1 0.143800 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.053800 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.048200 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.048200 0.000000 - 8 CG 0 0 0 2 2 + 8 CG 0 0 0 1 1 CT 0.022700 0.000000 - 92HG 0 0 0 2 2 + 92HG 0 0 0 1 1 HC 0.013400 0.000000 - 103HG 0 0 0 2 2 + 103HG 0 0 0 1 1 HC 0.013400 0.000000 - 11 CD 0 0 0 2 2 + 11 CD 0 0 0 1 1 CT -0.039200 0.000000 - 122HD 0 0 0 2 2 + 122HD 0 0 0 1 1 HC 0.061100 0.000000 - 133HD 0 0 0 2 2 + 133HD 0 0 0 1 1 HC 0.061100 0.000000 - 14 CE 0 0 0 2 2 + 14 CE 0 0 0 1 1 CT -0.017600 0.000000 - 152HE 0 0 0 2 2 + 152HE 0 0 0 1 1 HP 0.112100 0.000000 - 163HE 0 0 0 2 2 + 163HE 0 0 0 1 1 HP 0.112100 0.000000 - 17 NZ 0 0 0 2 2 + 17 NZ 0 0 0 1 1 N3 -0.374100 0.000000 - 182HZ 0 0 0 2 2 + 182HZ 0 0 0 1 1 H 0.337400 0.000000 - 193HZ 0 0 0 2 2 + 193HZ 0 0 0 1 1 H 0.337400 0.000000 - 204HZ 0 0 0 2 2 + 204HZ 0 0 0 1 1 H 0.337400 0.000000 - 21 C 0 1 0 3 3 + 21 C 0 1 0 1 1 C 0.848800 0.000000 - 22 O 0 0 0 3 3 + 22 O 0 0 0 1 1 O2 -0.825200 0.000000 - 23 OXT 0 0 0 3 3 + 23 OXT 0 0 0 1 1 O2 -0.825200 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/LYS_N.sgm b/src/data/amber_s/LYS_N.sgm index 219c3c1554..ee9919902e 100644 --- a/src/data/amber_s/LYS_N.sgm +++ b/src/data/amber_s/LYS_N.sgm @@ -1,4 +1,4 @@ -$LYS_N +$LYS_N 4.600000 24 23 43 57 0 0 1 0.000000 @@ -14,41 +14,41 @@ $LYS_N CT 0.151000 0.000000 6 HA 0 0 0 1 1 HP 0.048000 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT -0.098000 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC 0.038000 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC 0.038000 0.000000 - 10 CG 0 0 0 2 2 + 10 CG 0 0 0 1 1 CT -0.160000 0.000000 - 112HG 0 0 0 2 2 + 112HG 0 0 0 1 1 HC 0.116000 0.000000 - 123HG 0 0 0 2 2 + 123HG 0 0 0 1 1 HC 0.116000 0.000000 - 13 CD 0 0 0 2 2 + 13 CD 0 0 0 1 1 CT -0.180000 0.000000 - 142HD 0 0 0 2 2 + 142HD 0 0 0 1 1 HC 0.122000 0.000000 - 153HD 0 0 0 2 2 + 153HD 0 0 0 1 1 HC 0.122000 0.000000 - 16 CE 0 0 0 2 2 + 16 CE 0 0 0 1 1 CT -0.038000 0.000000 - 172HE 0 0 0 2 2 + 172HE 0 0 0 1 1 HP 0.098000 0.000000 - 183HE 0 0 0 2 2 + 183HE 0 0 0 1 1 HP 0.098000 0.000000 - 19 NZ 0 0 0 2 2 + 19 NZ 0 0 0 1 1 N3 -0.138000 0.000000 - 202HZ 0 0 0 2 2 + 202HZ 0 0 0 1 1 H 0.294000 0.000000 - 213HZ 0 0 0 2 2 + 213HZ 0 0 0 1 1 H 0.294000 0.000000 - 224HZ 0 0 0 2 2 + 224HZ 0 0 0 1 1 H 0.294000 0.000000 - 23 C 2 1 0 3 3 + 23 C 2 1 0 1 1 C 0.616000 0.000000 - 24 O 0 0 0 3 3 + 24 O 0 0 0 1 1 O -0.504000 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/MET.sgm b/src/data/amber_s/MET.sgm index 22866a1582..5afae2bb6e 100644 --- a/src/data/amber_s/MET.sgm +++ b/src/data/amber_s/MET.sgm @@ -1,4 +1,4 @@ -$MET +$MET 4.600000 17 16 27 30 0 4 1 0.000000 @@ -10,31 +10,31 @@ $MET CT -0.023700 0.000000 4 HA 0 0 0 1 1 H1 0.088000 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT 0.034200 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.024100 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.024100 0.000000 - 8 CG 0 0 0 2 2 + 8 CG 0 0 0 1 1 CT 0.001800 0.000000 - 92HG 0 0 0 2 2 + 92HG 0 0 0 1 1 H1 0.044000 0.000000 - 103HG 0 0 0 2 2 + 103HG 0 0 0 1 1 H1 0.044000 0.000000 - 11 SD 0 0 0 2 2 + 11 SD 0 0 0 1 1 S -0.273700 0.000000 - 12 CE 0 0 0 2 2 + 12 CE 0 0 0 1 1 CT -0.053600 0.000000 - 132HE 0 0 0 2 2 + 132HE 0 0 0 1 1 H1 0.068400 0.000000 - 143HE 0 0 0 2 2 + 143HE 0 0 0 1 1 H1 0.068400 0.000000 - 154HE 0 0 0 2 2 + 154HE 0 0 0 1 1 H1 0.068400 0.000000 - 16 C 2 1 0 3 3 + 16 C 2 1 0 1 1 C 0.597300 0.000000 - 17 O 0 0 0 3 3 + 17 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/MET_C.sgm b/src/data/amber_s/MET_C.sgm index acc7b43734..cae3511ddb 100644 --- a/src/data/amber_s/MET_C.sgm +++ b/src/data/amber_s/MET_C.sgm @@ -1,4 +1,4 @@ -$MET_C +$MET_C 4.600000 18 17 29 33 1 0 1 0.000000 @@ -10,33 +10,33 @@ $MET_C CT -0.259700 0.000000 4 HA 0 0 0 1 1 H1 0.127700 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.023600 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.048000 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.048000 0.000000 - 8 CG 0 0 0 2 2 + 8 CG 0 0 0 1 1 CT 0.049200 0.000000 - 92HG 0 0 0 2 2 + 92HG 0 0 0 1 1 H1 0.031700 0.000000 - 103HG 0 0 0 2 2 + 103HG 0 0 0 1 1 H1 0.031700 0.000000 - 11 SD 0 0 0 2 2 + 11 SD 0 0 0 1 1 S -0.269200 0.000000 - 12 CE 0 0 0 2 2 + 12 CE 0 0 0 1 1 CT -0.037600 0.000000 - 132HE 0 0 0 2 2 + 132HE 0 0 0 1 1 H1 0.062500 0.000000 - 143HE 0 0 0 2 2 + 143HE 0 0 0 1 1 H1 0.062500 0.000000 - 154HE 0 0 0 2 2 + 154HE 0 0 0 1 1 H1 0.062500 0.000000 - 16 C 0 1 0 3 3 + 16 C 0 1 0 1 1 C 0.801300 0.000000 - 17 O 0 0 0 3 3 + 17 O 0 0 0 1 1 O2 -0.810500 0.000000 - 18 OXT 0 0 0 3 3 + 18 OXT 0 0 0 1 1 O2 -0.810500 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/MET_N.sgm b/src/data/amber_s/MET_N.sgm index 94f0e1be1f..8fc424ce21 100644 --- a/src/data/amber_s/MET_N.sgm +++ b/src/data/amber_s/MET_N.sgm @@ -1,4 +1,4 @@ -$MET_N +$MET_N 4.600000 19 18 32 36 0 0 1 0.000000 @@ -14,31 +14,31 @@ $MET_N CT 0.022100 0.000000 6 HA 0 0 0 1 1 HP 0.111600 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT 0.086500 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC 0.012500 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC 0.012500 0.000000 - 10 CG 0 0 0 2 2 + 10 CG 0 0 0 1 1 CT 0.033400 0.000000 - 112HG 0 0 0 2 2 + 112HG 0 0 0 1 1 H1 0.029200 0.000000 - 123HG 0 0 0 2 2 + 123HG 0 0 0 1 1 H1 0.029200 0.000000 - 13 SD 0 0 0 2 2 + 13 SD 0 0 0 1 1 S -0.277400 0.000000 - 14 CE 0 0 0 2 2 + 14 CE 0 0 0 1 1 CT -0.034100 0.000000 - 152HE 0 0 0 2 2 + 152HE 0 0 0 1 1 H1 0.059700 0.000000 - 163HE 0 0 0 2 2 + 163HE 0 0 0 1 1 H1 0.059700 0.000000 - 174HE 0 0 0 2 2 + 174HE 0 0 0 1 1 H1 0.059700 0.000000 - 18 C 2 1 0 3 3 + 18 C 2 1 0 1 1 C 0.612300 0.000000 - 19 O 0 0 0 3 3 + 19 O 0 0 0 1 1 O -0.571300 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/NME_C.sgm b/src/data/amber_s/NME_C.sgm index e824b1e9c1..5f9d9c8e31 100644 --- a/src/data/amber_s/NME_C.sgm +++ b/src/data/amber_s/NME_C.sgm @@ -1,4 +1,4 @@ -$NME_C +$NME_C 4.600000 6 5 7 3 0 0 1 0.000000 diff --git a/src/data/amber_s/Na.sgm b/src/data/amber_s/Na.sgm index 5df4b3a3fa..d71045f3df 100644 --- a/src/data/amber_s/Na.sgm +++ b/src/data/amber_s/Na.sgm @@ -1,5 +1,5 @@ -# This is an automatically generated segment file -# +# This is an automatically generated segment file +# 4.600000 1 0 0 0 0 0 1 0.000000 diff --git a/src/data/amber_s/PHE.sgm b/src/data/amber_s/PHE.sgm index 36092b0b87..7c24e7d8f8 100644 --- a/src/data/amber_s/PHE.sgm +++ b/src/data/amber_s/PHE.sgm @@ -1,4 +1,4 @@ -$PHE +$PHE 4.600000 20 20 32 45 6 7 1 0.000000 @@ -10,37 +10,37 @@ $PHE CT -0.002400 0.000000 4 HA 0 0 0 1 1 H1 0.097800 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.034300 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.029500 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.029500 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 CA 0.011800 0.000000 - 9 CD1 0 1 0 2 2 + 9 CD1 0 1 0 1 1 CA -0.125600 0.000000 - 10 HD1 0 0 0 2 2 + 10 HD1 0 0 0 1 1 HA 0.133000 0.000000 - 11 CE1 0 1 0 2 2 + 11 CE1 0 1 0 1 1 CA -0.170400 0.000000 - 12 HE1 0 0 0 2 2 + 12 HE1 0 0 0 1 1 HA 0.143000 0.000000 - 13 CZ 0 1 0 2 2 + 13 CZ 0 1 0 1 1 CA -0.107200 0.000000 - 14 HZ 0 0 0 2 2 + 14 HZ 0 0 0 1 1 HA 0.129700 0.000000 - 15 CE2 0 1 0 2 2 + 15 CE2 0 1 0 1 1 CA -0.170400 0.000000 - 16 HE2 0 0 0 2 2 + 16 HE2 0 0 0 1 1 HA 0.143000 0.000000 - 17 CD2 0 1 0 2 2 + 17 CD2 0 1 0 1 1 CA -0.125600 0.000000 - 18 HD2 0 0 0 2 2 + 18 HD2 0 0 0 1 1 HA 0.133000 0.000000 - 19 C 2 1 0 3 3 + 19 C 2 1 0 1 1 C 0.597300 0.000000 - 20 O 0 0 0 3 3 + 20 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/PHE_C.sgm b/src/data/amber_s/PHE_C.sgm index a91c045891..353ce45a48 100644 --- a/src/data/amber_s/PHE_C.sgm +++ b/src/data/amber_s/PHE_C.sgm @@ -1,4 +1,4 @@ -$PHE_C +$PHE_C 4.600000 21 21 34 48 7 0 1 0.000000 @@ -10,39 +10,39 @@ $PHE_C CT -0.182500 0.000000 4 HA 0 0 0 1 1 H1 0.109800 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.095900 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.044300 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.044300 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 CA 0.055200 0.000000 - 9 CD1 0 1 0 2 2 + 9 CD1 0 1 0 1 1 CA -0.130000 0.000000 - 10 HD1 0 0 0 2 2 + 10 HD1 0 0 0 1 1 HA 0.140800 0.000000 - 11 CE1 0 1 0 2 2 + 11 CE1 0 1 0 1 1 CA -0.184700 0.000000 - 12 HE1 0 0 0 2 2 + 12 HE1 0 0 0 1 1 HA 0.146100 0.000000 - 13 CZ 0 1 0 2 2 + 13 CZ 0 1 0 1 1 CA -0.094400 0.000000 - 14 HZ 0 0 0 2 2 + 14 HZ 0 0 0 1 1 HA 0.128000 0.000000 - 15 CE2 0 1 0 2 2 + 15 CE2 0 1 0 1 1 CA -0.184700 0.000000 - 16 HE2 0 0 0 2 2 + 16 HE2 0 0 0 1 1 HA 0.146100 0.000000 - 17 CD2 0 1 0 2 2 + 17 CD2 0 1 0 1 1 CA -0.130000 0.000000 - 18 HD2 0 0 0 2 2 + 18 HD2 0 0 0 1 1 HA 0.140800 0.000000 - 19 C 0 1 0 3 3 + 19 C 0 1 0 1 1 C 0.766000 0.000000 - 20 O 0 0 0 3 3 + 20 O 0 0 0 1 1 O2 -0.802600 0.000000 - 21 OXT 0 0 0 3 3 + 21 OXT 0 0 0 1 1 O2 -0.802600 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/PHE_N.sgm b/src/data/amber_s/PHE_N.sgm index 7f90b909a9..62ffa97ac2 100644 --- a/src/data/amber_s/PHE_N.sgm +++ b/src/data/amber_s/PHE_N.sgm @@ -1,4 +1,4 @@ -$PHE_N +$PHE_N 4.600000 22 22 37 51 6 0 1 0.000000 @@ -14,37 +14,37 @@ $PHE_N CT 0.073300 0.000000 6 HA 0 0 0 1 1 HP 0.104100 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT 0.033000 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC 0.010400 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC 0.010400 0.000000 - 10 CG 0 1 0 2 2 + 10 CG 0 1 0 1 1 CA 0.003100 0.000000 - 11 CD1 0 1 0 2 2 + 11 CD1 0 1 0 1 1 CA -0.139200 0.000000 - 12 HD1 0 0 0 2 2 + 12 HD1 0 0 0 1 1 HA 0.137400 0.000000 - 13 CE1 0 1 0 2 2 + 13 CE1 0 1 0 1 1 CA -0.160200 0.000000 - 14 HE1 0 0 0 2 2 + 14 HE1 0 0 0 1 1 HA 0.143300 0.000000 - 15 CZ 0 1 0 2 2 + 15 CZ 0 1 0 1 1 CA -0.120800 0.000000 - 16 HZ 0 0 0 2 2 + 16 HZ 0 0 0 1 1 HA 0.132900 0.000000 - 17 CE2 0 1 0 2 2 + 17 CE2 0 1 0 1 1 CA -0.160300 0.000000 - 18 HE2 0 0 0 2 2 + 18 HE2 0 0 0 1 1 HA 0.143300 0.000000 - 19 CD2 0 1 0 2 2 + 19 CD2 0 1 0 1 1 CA -0.139100 0.000000 - 20 HD2 0 0 0 2 2 + 20 HD2 0 0 0 1 1 HA 0.137400 0.000000 - 21 C 2 1 0 3 3 + 21 C 2 1 0 1 1 C 0.612300 0.000000 - 22 O 0 0 0 3 3 + 22 O 0 0 0 1 1 O -0.571300 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/PRO.sgm b/src/data/amber_s/PRO.sgm index 0fcedfb125..1754952ca8 100644 --- a/src/data/amber_s/PRO.sgm +++ b/src/data/amber_s/PRO.sgm @@ -1,4 +1,4 @@ -$PRO +$PRO 4.600000 14 14 26 36 1 0 1 0.000000 @@ -8,27 +8,27 @@ $PRO CT -0.026600 0.000000 3 HA 0 0 0 1 1 H1 0.064100 0.000000 - 4 CB 0 0 0 2 2 + 4 CB 0 0 0 1 1 CT -0.007000 0.000000 - 52HB 0 0 0 2 2 + 52HB 0 0 0 1 1 HC 0.025300 0.000000 - 63HB 0 0 0 2 2 + 63HB 0 0 0 1 1 HC 0.025300 0.000000 - 7 CG 0 0 0 2 2 + 7 CG 0 0 0 1 1 CT 0.018900 0.000000 - 82HG 0 0 0 2 2 + 82HG 0 0 0 1 1 HC 0.021300 0.000000 - 93HG 0 0 0 2 2 + 93HG 0 0 0 1 1 HC 0.021300 0.000000 - 10 CD 0 0 0 2 2 + 10 CD 0 0 0 1 1 CT 0.019200 0.000000 - 112HD 0 0 0 2 2 + 112HD 0 0 0 1 1 H1 0.039100 0.000000 - 123HD 0 0 0 2 2 + 123HD 0 0 0 1 1 H1 0.039100 0.000000 - 13 C 2 1 0 3 3 + 13 C 2 1 0 1 1 C 0.589600 0.000000 - 14 O 0 0 0 3 3 + 14 O 0 0 0 1 1 O -0.574800 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/PRO_C.sgm b/src/data/amber_s/PRO_C.sgm index a7343f2d0a..2542e42f70 100644 --- a/src/data/amber_s/PRO_C.sgm +++ b/src/data/amber_s/PRO_C.sgm @@ -1,4 +1,4 @@ -$PRO_C +$PRO_C 4.600000 15 15 28 39 2 0 1 0.000000 @@ -8,29 +8,29 @@ $PRO_C CT -0.133600 0.000000 3 HA 0 0 0 1 1 H1 0.077600 0.000000 - 4 CB 0 0 0 2 2 + 4 CB 0 0 0 1 1 CT -0.054300 0.000000 - 52HB 0 0 0 2 2 + 52HB 0 0 0 1 1 HC 0.038100 0.000000 - 63HB 0 0 0 2 2 + 63HB 0 0 0 1 1 HC 0.038100 0.000000 - 7 CG 0 0 0 2 2 + 7 CG 0 0 0 1 1 CT 0.046600 0.000000 - 82HG 0 0 0 2 2 + 82HG 0 0 0 1 1 HC 0.017200 0.000000 - 93HG 0 0 0 2 2 + 93HG 0 0 0 1 1 HC 0.017200 0.000000 - 10 CD 0 0 0 2 2 + 10 CD 0 0 0 1 1 CT 0.043400 0.000000 - 112HD 0 0 0 2 2 + 112HD 0 0 0 1 1 H1 0.033100 0.000000 - 123HD 0 0 0 2 2 + 123HD 0 0 0 1 1 H1 0.033100 0.000000 - 13 C 0 1 0 3 3 + 13 C 0 1 0 1 1 C 0.663100 0.000000 - 14 O 0 0 0 3 3 + 14 O 0 0 0 1 1 O2 -0.769700 0.000000 - 15 OXT 0 0 0 3 3 + 15 OXT 0 0 0 1 1 O2 -0.769700 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/PRO_N.sgm b/src/data/amber_s/PRO_N.sgm index 7b453812d7..86fe31916c 100644 --- a/src/data/amber_s/PRO_N.sgm +++ b/src/data/amber_s/PRO_N.sgm @@ -1,4 +1,4 @@ -$PRO_N +$PRO_N 4.600000 16 16 31 48 0 0 1 0.000000 @@ -12,27 +12,27 @@ $PRO_N CT 0.100000 0.000000 5 HA 0 0 0 1 1 HP 0.100000 0.000000 - 6 CB 0 0 0 2 2 + 6 CB 0 0 0 1 1 CT -0.115000 0.000000 - 72HB 0 0 0 2 2 + 72HB 0 0 0 1 1 HC 0.100000 0.000000 - 83HB 0 0 0 2 2 + 83HB 0 0 0 1 1 HC 0.100000 0.000000 - 9 CG 0 0 0 2 2 + 9 CG 0 0 0 1 1 CT -0.121000 0.000000 - 102HG 0 0 0 2 2 + 102HG 0 0 0 1 1 HC 0.100000 0.000000 - 113HG 0 0 0 2 2 + 113HG 0 0 0 1 1 HC 0.100000 0.000000 - 12 CD 0 0 0 2 2 + 12 CD 0 0 0 1 1 CT -0.012000 0.000000 - 132HD 0 0 0 2 2 + 132HD 0 0 0 1 1 HP 0.100000 0.000000 - 143HD 0 0 0 2 2 + 143HD 0 0 0 1 1 HP 0.100000 0.000000 - 15 C 2 1 0 3 3 + 15 C 2 1 0 1 1 C 0.526000 0.000000 - 16 O 0 0 0 3 3 + 16 O 0 0 0 1 1 O -0.500000 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/SER.sgm b/src/data/amber_s/SER.sgm index 69befca765..7bd5c43157 100644 --- a/src/data/amber_s/SER.sgm +++ b/src/data/amber_s/SER.sgm @@ -1,4 +1,4 @@ -$SER +$SER 4.600000 11 10 15 18 0 1 1 0.000000 @@ -10,19 +10,19 @@ $SER CT -0.024900 0.000000 4 HA 0 0 0 1 1 H1 0.084300 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT 0.211700 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 H1 0.035200 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 H1 0.035200 0.000000 - 8 OG 0 0 0 2 2 + 8 OG 0 0 0 1 1 OH -0.654600 0.000000 - 9 HG 0 0 0 2 2 + 9 HG 0 0 0 1 1 HO 0.427500 0.000000 - 10 C 2 1 0 3 3 + 10 C 2 1 0 1 1 C 0.597300 0.000000 - 11 O 0 0 0 3 3 + 11 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/SER_C.sgm b/src/data/amber_s/SER_C.sgm index e88f076e5e..757620dd97 100644 --- a/src/data/amber_s/SER_C.sgm +++ b/src/data/amber_s/SER_C.sgm @@ -1,4 +1,4 @@ -$SER_C +$SER_C 4.600000 12 11 17 21 1 0 1 0.000000 @@ -10,21 +10,21 @@ $SER_C CT -0.272200 0.000000 4 HA 0 0 0 1 1 H1 0.130400 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT 0.112300 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 H1 0.081300 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 H1 0.081300 0.000000 - 8 OG 0 0 0 2 2 + 8 OG 0 0 0 1 1 OH -0.651400 0.000000 - 9 HG 0 0 0 2 2 + 9 HG 0 0 0 1 1 HO 0.447400 0.000000 - 10 C 0 1 0 3 3 + 10 C 0 1 0 1 1 C 0.811300 0.000000 - 11 O 0 0 0 3 3 + 11 O 0 0 0 1 1 O2 -0.813200 0.000000 - 12 OXT 0 0 0 3 3 + 12 OXT 0 0 0 1 1 O2 -0.813200 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/SER_N.sgm b/src/data/amber_s/SER_N.sgm index b4c40b3355..e23dbce2b5 100644 --- a/src/data/amber_s/SER_N.sgm +++ b/src/data/amber_s/SER_N.sgm @@ -1,4 +1,4 @@ -$SER_N +$SER_N 4.600000 13 12 20 24 0 0 1 0.000000 @@ -14,19 +14,19 @@ $SER_N CT 0.056700 0.000000 6 HA 0 0 0 1 1 HP 0.078200 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT 0.259600 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 H1 0.027300 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 H1 0.027300 0.000000 - 10 OG 0 0 0 2 2 + 10 OG 0 0 0 1 1 OH -0.671400 0.000000 - 11 HG 0 0 0 2 2 + 11 HG 0 0 0 1 1 HO 0.423900 0.000000 - 12 C 2 1 0 3 3 + 12 C 2 1 0 1 1 C 0.616300 0.000000 - 13 O 0 0 0 3 3 + 13 O 0 0 0 1 1 O -0.572200 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/SPC_M.sgm b/src/data/amber_s/SPC_M.sgm index 94249b835c..99b803b61a 100644 --- a/src/data/amber_s/SPC_M.sgm +++ b/src/data/amber_s/SPC_M.sgm @@ -1,12 +1,12 @@ -$SPC_M +$SPC_M 4.600000 3 3 0 0 0 0 1 0.000000 - 1 OW 0 0 0 1 0 + 1 OW 0 0 0 1 1 OW -0.820000 0.000000 - 22HW 0 0 0 1 0 + 22HW 0 0 0 1 1 HW 0.410000 0.000000 - 33HW 0 0 0 1 0 + 33HW 0 0 0 1 1 HW 0.410000 0.000000 1 1 2 1 0 0.100000 0.50000E+06 diff --git a/src/data/amber_s/THR.sgm b/src/data/amber_s/THR.sgm index b6585e2376..303a309531 100644 --- a/src/data/amber_s/THR.sgm +++ b/src/data/amber_s/THR.sgm @@ -1,4 +1,4 @@ -$THR +$THR 4.600000 14 13 21 27 0 2 1 0.000000 @@ -10,25 +10,25 @@ $THR CT -0.038900 0.000000 4 HA 0 0 0 1 1 H1 0.100700 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT 0.365400 0.000000 - 6 HB 0 0 0 2 2 + 6 HB 0 0 0 1 1 H1 0.004300 0.000000 - 7 CG2 0 0 0 2 2 + 7 CG2 0 0 0 1 1 CT -0.243800 0.000000 - 82HG2 0 0 0 2 2 + 82HG2 0 0 0 1 1 HC 0.064200 0.000000 - 93HG2 0 0 0 2 2 + 93HG2 0 0 0 1 1 HC 0.064200 0.000000 - 104HG2 0 0 0 2 2 + 104HG2 0 0 0 1 1 HC 0.064200 0.000000 - 11 OG1 0 0 0 2 2 + 11 OG1 0 0 0 1 1 OH -0.676100 0.000000 - 12 HG1 0 0 0 2 2 + 12 HG1 0 0 0 1 1 HO 0.410200 0.000000 - 13 C 2 1 0 3 3 + 13 C 2 1 0 1 1 C 0.597300 0.000000 - 14 O 0 0 0 3 3 + 14 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/THR_C.sgm b/src/data/amber_s/THR_C.sgm index d6136f90ce..c9a92d01f5 100644 --- a/src/data/amber_s/THR_C.sgm +++ b/src/data/amber_s/THR_C.sgm @@ -1,4 +1,4 @@ -$THR_C +$THR_C 4.600000 15 14 23 30 1 0 1 0.000000 @@ -10,27 +10,27 @@ $THR_C CT -0.242000 0.000000 4 HA 0 0 0 1 1 H1 0.120700 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT 0.302500 0.000000 - 6 HB 0 0 0 2 2 + 6 HB 0 0 0 1 1 H1 0.007800 0.000000 - 7 CG2 0 0 0 2 2 + 7 CG2 0 0 0 1 1 CT -0.185300 0.000000 - 82HG2 0 0 0 2 2 + 82HG2 0 0 0 1 1 HC 0.058600 0.000000 - 93HG2 0 0 0 2 2 + 93HG2 0 0 0 1 1 HC 0.058600 0.000000 - 104HG2 0 0 0 2 2 + 104HG2 0 0 0 1 1 HC 0.058600 0.000000 - 11 OG1 0 0 0 2 2 + 11 OG1 0 0 0 1 1 OH -0.649600 0.000000 - 12 HG1 0 0 0 2 2 + 12 HG1 0 0 0 1 1 HO 0.411900 0.000000 - 13 C 0 1 0 3 3 + 13 C 0 1 0 1 1 C 0.781000 0.000000 - 14 O 0 0 0 3 3 + 14 O 0 0 0 1 1 O2 -0.804400 0.000000 - 15 OXT 0 0 0 3 3 + 15 OXT 0 0 0 1 1 O2 -0.804400 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/THR_N.sgm b/src/data/amber_s/THR_N.sgm index 1b98665275..da61da0012 100644 --- a/src/data/amber_s/THR_N.sgm +++ b/src/data/amber_s/THR_N.sgm @@ -1,4 +1,4 @@ -$THR_N +$THR_N 4.600000 16 15 26 33 0 0 1 0.000000 @@ -14,25 +14,25 @@ $THR_N CT 0.151000 0.000000 6 HA 0 0 0 1 1 HP 0.048000 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT 0.170000 0.000000 - 8 HB 0 0 0 2 2 + 8 HB 0 0 0 1 1 H1 0.082000 0.000000 - 9 CG2 0 0 0 2 2 + 9 CG2 0 0 0 1 1 CT -0.191000 0.000000 - 102HG2 0 0 0 2 2 + 102HG2 0 0 0 1 1 HC 0.065000 0.000000 - 113HG2 0 0 0 2 2 + 113HG2 0 0 0 1 1 HC 0.065000 0.000000 - 124HG2 0 0 0 2 2 + 124HG2 0 0 0 1 1 HC 0.065000 0.000000 - 13 OG1 0 0 0 2 2 + 13 OG1 0 0 0 1 1 OH -0.550000 0.000000 - 14 HG1 0 0 0 2 2 + 14 HG1 0 0 0 1 1 HO 0.310000 0.000000 - 15 C 2 1 0 3 3 + 15 C 2 1 0 1 1 C 0.616000 0.000000 - 16 O 0 0 0 3 3 + 16 O 0 0 0 1 1 O -0.504000 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/TRP.sgm b/src/data/amber_s/TRP.sgm index bd4cdd0881..c0c9618947 100644 --- a/src/data/amber_s/TRP.sgm +++ b/src/data/amber_s/TRP.sgm @@ -1,4 +1,4 @@ -$TRP +$TRP 4.600000 24 25 41 61 7 0 1 0.000000 @@ -10,45 +10,45 @@ $TRP CT -0.027500 0.000000 4 HA 0 0 0 1 1 H1 0.112300 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.005000 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.033900 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.033900 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 C* -0.141500 0.000000 - 9 CD1 0 1 0 2 2 + 9 CD1 0 1 0 1 1 CW -0.163800 0.000000 - 10 HD1 0 0 0 2 2 + 10 HD1 0 0 0 1 1 H4 0.206200 0.000000 - 11 NE1 0 1 0 2 2 + 11 NE1 0 1 0 1 1 NA -0.341800 0.000000 - 12 HE1 0 0 0 2 2 + 12 HE1 0 0 0 1 1 H 0.341200 0.000000 - 13 CE2 0 0 0 2 2 + 13 CE2 0 0 0 1 1 CN 0.138000 0.000000 - 14 CZ2 0 1 0 2 2 + 14 CZ2 0 1 0 1 1 CA -0.260100 0.000000 - 15 HZ2 0 0 0 2 2 + 15 HZ2 0 0 0 1 1 HA 0.157200 0.000000 - 16 CH2 0 1 0 2 2 + 16 CH2 0 1 0 1 1 CA -0.113400 0.000000 - 17 HH2 0 0 0 2 2 + 17 HH2 0 0 0 1 1 HA 0.141700 0.000000 - 18 CZ3 0 1 0 2 2 + 18 CZ3 0 1 0 1 1 CA -0.197200 0.000000 - 19 HZ3 0 0 0 2 2 + 19 HZ3 0 0 0 1 1 HA 0.144700 0.000000 - 20 CE3 0 1 0 2 2 + 20 CE3 0 1 0 1 1 CA -0.238700 0.000000 - 21 HE3 0 0 0 2 2 + 21 HE3 0 0 0 1 1 HA 0.170000 0.000000 - 22 CD2 0 0 0 2 2 + 22 CD2 0 0 0 1 1 CB 0.124300 0.000000 - 23 C 2 1 0 3 3 + 23 C 2 1 0 1 1 C 0.597300 0.000000 - 24 O 0 0 0 3 3 + 24 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/TRP_C.sgm b/src/data/amber_s/TRP_C.sgm index 07e9cfd28f..15a9da7be0 100644 --- a/src/data/amber_s/TRP_C.sgm +++ b/src/data/amber_s/TRP_C.sgm @@ -1,4 +1,4 @@ -$TRP_C +$TRP_C 4.600000 25 26 43 64 8 0 1 0.000000 @@ -10,47 +10,47 @@ $TRP_C CT -0.208400 0.000000 4 HA 0 0 0 1 1 H1 0.127200 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.074200 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.049700 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.049700 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 C* -0.079600 0.000000 - 9 CD1 0 1 0 2 2 + 9 CD1 0 1 0 1 1 CW -0.180800 0.000000 - 10 HD1 0 0 0 2 2 + 10 HD1 0 0 0 1 1 H4 0.204300 0.000000 - 11 NE1 0 1 0 2 2 + 11 NE1 0 1 0 1 1 NA -0.331600 0.000000 - 12 HE1 0 0 0 2 2 + 12 HE1 0 0 0 1 1 H 0.341300 0.000000 - 13 CE2 0 0 0 2 2 + 13 CE2 0 0 0 1 1 CN 0.122200 0.000000 - 14 CZ2 0 1 0 2 2 + 14 CZ2 0 1 0 1 1 CA -0.259400 0.000000 - 15 HZ2 0 0 0 2 2 + 15 HZ2 0 0 0 1 1 HA 0.156700 0.000000 - 16 CH2 0 1 0 2 2 + 16 CH2 0 1 0 1 1 CA -0.102000 0.000000 - 17 HH2 0 0 0 2 2 + 17 HH2 0 0 0 1 1 HA 0.140100 0.000000 - 18 CZ3 0 1 0 2 2 + 18 CZ3 0 1 0 1 1 CA -0.228700 0.000000 - 19 HZ3 0 0 0 2 2 + 19 HZ3 0 0 0 1 1 HA 0.150700 0.000000 - 20 CE3 0 1 0 2 2 + 20 CE3 0 1 0 1 1 CA -0.183700 0.000000 - 21 HE3 0 0 0 2 2 + 21 HE3 0 0 0 1 1 HA 0.149100 0.000000 - 22 CD2 0 0 0 2 2 + 22 CD2 0 0 0 1 1 CB 0.107800 0.000000 - 23 C 0 1 0 3 3 + 23 C 0 1 0 1 1 C 0.765800 0.000000 - 24 O 0 0 0 3 3 + 24 O 0 0 0 1 1 O2 -0.801100 0.000000 - 25 OXT 0 0 0 3 3 + 25 OXT 0 0 0 1 1 O2 -0.801100 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/TRP_N.sgm b/src/data/amber_s/TRP_N.sgm index 456193c8c8..8f47a0d3ff 100644 --- a/src/data/amber_s/TRP_N.sgm +++ b/src/data/amber_s/TRP_N.sgm @@ -1,4 +1,4 @@ -$TRP_N +$TRP_N 4.600000 26 27 46 67 7 0 1 0.000000 @@ -14,45 +14,45 @@ $TRP_N CT 0.042100 0.000000 6 HA 0 0 0 1 1 HP 0.116200 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT 0.054300 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC 0.022200 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC 0.022200 0.000000 - 10 CG 0 1 0 2 2 + 10 CG 0 1 0 1 1 C* -0.165400 0.000000 - 11 CD1 0 1 0 2 2 + 11 CD1 0 1 0 1 1 CW -0.178800 0.000000 - 12 HD1 0 0 0 2 2 + 12 HD1 0 0 0 1 1 H4 0.219500 0.000000 - 13 NE1 0 1 0 2 2 + 13 NE1 0 1 0 1 1 NA -0.344400 0.000000 - 14 HE1 0 0 0 2 2 + 14 HE1 0 0 0 1 1 H 0.341200 0.000000 - 15 CE2 0 0 0 2 2 + 15 CE2 0 0 0 1 1 CN 0.157500 0.000000 - 16 CZ2 0 1 0 2 2 + 16 CZ2 0 1 0 1 1 CA -0.271000 0.000000 - 17 HZ2 0 0 0 2 2 + 17 HZ2 0 0 0 1 1 HA 0.158900 0.000000 - 18 CH2 0 1 0 2 2 + 18 CH2 0 1 0 1 1 CA -0.108000 0.000000 - 19 HH2 0 0 0 2 2 + 19 HH2 0 0 0 1 1 HA 0.141100 0.000000 - 20 CZ3 0 1 0 2 2 + 20 CZ3 0 1 0 1 1 CA -0.203400 0.000000 - 21 HZ3 0 0 0 2 2 + 21 HZ3 0 0 0 1 1 HA 0.145800 0.000000 - 22 CE3 0 1 0 2 2 + 22 CE3 0 1 0 1 1 CA -0.226500 0.000000 - 23 HE3 0 0 0 2 2 + 23 HE3 0 0 0 1 1 HA 0.164600 0.000000 - 24 CD2 0 0 0 2 2 + 24 CD2 0 0 0 1 1 CB 0.113200 0.000000 - 25 C 2 1 0 3 3 + 25 C 2 1 0 1 1 C 0.612300 0.000000 - 26 O 0 0 0 3 3 + 26 O 0 0 0 1 1 O -0.571300 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/TYR.sgm b/src/data/amber_s/TYR.sgm index 66049fa010..1e99cc0296 100644 --- a/src/data/amber_s/TYR.sgm +++ b/src/data/amber_s/TYR.sgm @@ -1,4 +1,4 @@ -$TYR +$TYR 4.600000 21 21 33 47 6 8 1 0.000000 @@ -10,39 +10,39 @@ $TYR CT -0.001400 0.000000 4 HA 0 0 0 1 1 H1 0.087600 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.015200 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.029500 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.029500 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 CA -0.001100 0.000000 - 9 CD1 0 1 0 2 2 + 9 CD1 0 1 0 1 1 CA -0.190600 0.000000 - 10 HD1 0 0 0 2 2 + 10 HD1 0 0 0 1 1 HA 0.169900 0.000000 - 11 CE1 0 1 0 2 2 + 11 CE1 0 1 0 1 1 CA -0.234100 0.000000 - 12 HE1 0 0 0 2 2 + 12 HE1 0 0 0 1 1 HA 0.165600 0.000000 - 13 CZ 0 1 0 2 2 + 13 CZ 0 1 0 1 1 C 0.322600 0.000000 - 14 OH 0 0 0 2 2 + 14 OH 0 0 0 1 1 OH -0.557900 0.000000 - 15 HH 0 0 0 2 2 + 15 HH 0 0 0 1 1 HO 0.399200 0.000000 - 16 CE2 0 1 0 2 2 + 16 CE2 0 1 0 1 1 CA -0.234100 0.000000 - 17 HE2 0 0 0 2 2 + 17 HE2 0 0 0 1 1 HA 0.165600 0.000000 - 18 CD2 0 1 0 2 2 + 18 CD2 0 1 0 1 1 CA -0.190600 0.000000 - 19 HD2 0 0 0 2 2 + 19 HD2 0 0 0 1 1 HA 0.169900 0.000000 - 20 C 2 1 0 3 3 + 20 C 2 1 0 1 1 C 0.597300 0.000000 - 21 O 0 0 0 3 3 + 21 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/TYR_C.sgm b/src/data/amber_s/TYR_C.sgm index 62c51e8de6..337ba82884 100644 --- a/src/data/amber_s/TYR_C.sgm +++ b/src/data/amber_s/TYR_C.sgm @@ -1,4 +1,4 @@ -$TYR_C +$TYR_C 4.600000 22 22 35 50 7 0 1 0.000000 @@ -10,41 +10,41 @@ $TYR_C CT -0.201500 0.000000 4 HA 0 0 0 1 1 H1 0.109200 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT -0.075200 0.000000 - 62HB 0 0 0 2 2 + 62HB 0 0 0 1 1 HC 0.049000 0.000000 - 73HB 0 0 0 2 2 + 73HB 0 0 0 1 1 HC 0.049000 0.000000 - 8 CG 0 1 0 2 2 + 8 CG 0 1 0 1 1 CA 0.024300 0.000000 - 9 CD1 0 1 0 2 2 + 9 CD1 0 1 0 1 1 CA -0.192200 0.000000 - 10 HD1 0 0 0 2 2 + 10 HD1 0 0 0 1 1 HA 0.178000 0.000000 - 11 CE1 0 1 0 2 2 + 11 CE1 0 1 0 1 1 CA -0.245800 0.000000 - 12 HE1 0 0 0 2 2 + 12 HE1 0 0 0 1 1 HA 0.167300 0.000000 - 13 CZ 0 1 0 2 2 + 13 CZ 0 1 0 1 1 C 0.339500 0.000000 - 14 OH 0 0 0 2 2 + 14 OH 0 0 0 1 1 OH -0.564300 0.000000 - 15 HH 0 0 0 2 2 + 15 HH 0 0 0 1 1 HO 0.401700 0.000000 - 16 CE2 0 1 0 2 2 + 16 CE2 0 1 0 1 1 CA -0.245800 0.000000 - 17 HE2 0 0 0 2 2 + 17 HE2 0 0 0 1 1 HA 0.167300 0.000000 - 18 CD2 0 1 0 2 2 + 18 CD2 0 1 0 1 1 CA -0.192200 0.000000 - 19 HD2 0 0 0 2 2 + 19 HD2 0 0 0 1 1 HA 0.178000 0.000000 - 20 C 0 1 0 3 3 + 20 C 0 1 0 1 1 C 0.781700 0.000000 - 21 O 0 0 0 3 3 + 21 O 0 0 0 1 1 O2 -0.807000 0.000000 - 22 OXT 0 0 0 3 3 + 22 OXT 0 0 0 1 1 O2 -0.807000 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/TYR_N.sgm b/src/data/amber_s/TYR_N.sgm index 2d447c444b..c7ba0e668a 100644 --- a/src/data/amber_s/TYR_N.sgm +++ b/src/data/amber_s/TYR_N.sgm @@ -1,4 +1,4 @@ -$TYR_N +$TYR_N 4.600000 23 23 38 53 6 0 1 0.000000 @@ -14,39 +14,39 @@ $TYR_N CT 0.057000 0.000000 6 HA 0 0 0 1 1 HP 0.098300 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT 0.065900 0.000000 - 82HB 0 0 0 2 2 + 82HB 0 0 0 1 1 HC 0.010200 0.000000 - 93HB 0 0 0 2 2 + 93HB 0 0 0 1 1 HC 0.010200 0.000000 - 10 CG 0 1 0 2 2 + 10 CG 0 1 0 1 1 CA -0.020500 0.000000 - 11 CD1 0 1 0 2 2 + 11 CD1 0 1 0 1 1 CA -0.200200 0.000000 - 12 HD1 0 0 0 2 2 + 12 HD1 0 0 0 1 1 HA 0.172000 0.000000 - 13 CE1 0 1 0 2 2 + 13 CE1 0 1 0 1 1 CA -0.223900 0.000000 - 14 HE1 0 0 0 2 2 + 14 HE1 0 0 0 1 1 HA 0.165000 0.000000 - 15 CZ 0 1 0 2 2 + 15 CZ 0 1 0 1 1 C 0.313900 0.000000 - 16 OH 0 0 0 2 2 + 16 OH 0 0 0 1 1 OH -0.557800 0.000000 - 17 HH 0 0 0 2 2 + 17 HH 0 0 0 1 1 HO 0.400100 0.000000 - 18 CE2 0 1 0 2 2 + 18 CE2 0 1 0 1 1 CA -0.223900 0.000000 - 19 HE2 0 0 0 2 2 + 19 HE2 0 0 0 1 1 HA 0.165000 0.000000 - 20 CD2 0 1 0 2 2 + 20 CD2 0 1 0 1 1 CA -0.200200 0.000000 - 21 HD2 0 0 0 2 2 + 21 HD2 0 0 0 1 1 HA 0.172000 0.000000 - 22 C 2 1 0 3 3 + 22 C 2 1 0 1 1 C 0.612300 0.000000 - 23 O 0 0 0 3 3 + 23 O 0 0 0 1 1 O -0.571300 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/VAL.sgm b/src/data/amber_s/VAL.sgm index 6669a99ec0..a5ff611086 100644 --- a/src/data/amber_s/VAL.sgm +++ b/src/data/amber_s/VAL.sgm @@ -1,4 +1,4 @@ -$VAL +$VAL 4.600000 16 15 26 33 0 3 1 0.000000 @@ -10,29 +10,29 @@ $VAL CT -0.087500 0.000000 4 HA 0 0 0 1 1 H1 0.096900 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT 0.298500 0.000000 - 6 HB 0 0 0 2 2 + 6 HB 0 0 0 1 1 HC -0.029700 0.000000 - 7 CG1 0 0 0 2 2 + 7 CG1 0 0 0 1 1 CT -0.319200 0.000000 - 82HG1 0 0 0 2 2 + 82HG1 0 0 0 1 1 HC 0.079100 0.000000 - 93HG1 0 0 0 2 2 + 93HG1 0 0 0 1 1 HC 0.079100 0.000000 - 104HG1 0 0 0 2 2 + 104HG1 0 0 0 1 1 HC 0.079100 0.000000 - 11 CG2 0 0 0 2 2 + 11 CG2 0 0 0 1 1 CT -0.319200 0.000000 - 122HG2 0 0 0 2 2 + 122HG2 0 0 0 1 1 HC 0.079100 0.000000 - 133HG2 0 0 0 2 2 + 133HG2 0 0 0 1 1 HC 0.079100 0.000000 - 144HG2 0 0 0 2 2 + 144HG2 0 0 0 1 1 HC 0.079100 0.000000 - 15 C 2 1 0 3 3 + 15 C 2 1 0 1 1 C 0.597300 0.000000 - 16 O 0 0 0 3 3 + 16 O 0 0 0 1 1 O -0.567900 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/VAL_C.sgm b/src/data/amber_s/VAL_C.sgm index e5c69850e2..d8246d1bb7 100644 --- a/src/data/amber_s/VAL_C.sgm +++ b/src/data/amber_s/VAL_C.sgm @@ -1,4 +1,4 @@ -$VAL_C +$VAL_C 4.600000 17 16 28 36 1 0 1 0.000000 @@ -10,31 +10,31 @@ $VAL_C CT -0.343800 0.000000 4 HA 0 0 0 1 1 H1 0.143800 0.000000 - 5 CB 0 0 0 2 2 + 5 CB 0 0 0 1 1 CT 0.194000 0.000000 - 6 HB 0 0 0 2 2 + 6 HB 0 0 0 1 1 HC 0.030800 0.000000 - 7 CG1 0 0 0 2 2 + 7 CG1 0 0 0 1 1 CT -0.306400 0.000000 - 82HG1 0 0 0 2 2 + 82HG1 0 0 0 1 1 HC 0.083600 0.000000 - 93HG1 0 0 0 2 2 + 93HG1 0 0 0 1 1 HC 0.083600 0.000000 - 104HG1 0 0 0 2 2 + 104HG1 0 0 0 1 1 HC 0.083600 0.000000 - 11 CG2 0 0 0 2 2 + 11 CG2 0 0 0 1 1 CT -0.306400 0.000000 - 122HG2 0 0 0 2 2 + 122HG2 0 0 0 1 1 HC 0.083600 0.000000 - 133HG2 0 0 0 2 2 + 133HG2 0 0 0 1 1 HC 0.083600 0.000000 - 144HG2 0 0 0 2 2 + 144HG2 0 0 0 1 1 HC 0.083600 0.000000 - 15 C 0 1 0 3 3 + 15 C 0 1 0 1 1 C 0.835000 0.000000 - 16 O 0 0 0 3 3 + 16 O 0 0 0 1 1 O2 -0.817300 0.000000 - 17 OXT 0 0 0 3 3 + 17 OXT 0 0 0 1 1 O2 -0.817300 0.000000 1 1 2 0 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/VAL_N.sgm b/src/data/amber_s/VAL_N.sgm index 761383b094..668a0610bc 100644 --- a/src/data/amber_s/VAL_N.sgm +++ b/src/data/amber_s/VAL_N.sgm @@ -1,4 +1,4 @@ -$VAL_N +$VAL_N 4.600000 18 17 31 39 0 0 1 0.000000 @@ -14,29 +14,29 @@ $VAL_N CT -0.005400 0.000000 6 HA 0 0 0 1 1 HP 0.109300 0.000000 - 7 CB 0 0 0 2 2 + 7 CB 0 0 0 1 1 CT 0.319600 0.000000 - 8 HB 0 0 0 2 2 + 8 HB 0 0 0 1 1 HC -0.022100 0.000000 - 9 CG1 0 0 0 2 2 + 9 CG1 0 0 0 1 1 CT -0.312900 0.000000 - 102HG1 0 0 0 2 2 + 102HG1 0 0 0 1 1 HC 0.073500 0.000000 - 113HG1 0 0 0 2 2 + 113HG1 0 0 0 1 1 HC 0.073500 0.000000 - 124HG1 0 0 0 2 2 + 124HG1 0 0 0 1 1 HC 0.073500 0.000000 - 13 CG2 0 0 0 2 2 + 13 CG2 0 0 0 1 1 CT -0.312900 0.000000 - 142HG2 0 0 0 2 2 + 142HG2 0 0 0 1 1 HC 0.073500 0.000000 - 153HG2 0 0 0 2 2 + 153HG2 0 0 0 1 1 HC 0.073500 0.000000 - 164HG2 0 0 0 2 2 + 164HG2 0 0 0 1 1 HC 0.073500 0.000000 - 17 C 2 1 0 3 3 + 17 C 2 1 0 1 1 C 0.616300 0.000000 - 18 O 0 0 0 3 3 + 18 O 0 0 0 1 1 O -0.572200 0.000000 1 1 2 0 0 0.000000 0.00000E+00