diff --git a/src/data/charmm_s/GLN.sgm b/src/data/charmm_s/GLN.sgm new file mode 100644 index 0000000000..2813924781 --- /dev/null +++ b/src/data/charmm_s/GLN.sgm @@ -0,0 +1,195 @@ +# This is an automatically generated segment file +# 07/02/09 11:37:37 + 4.600000 + 17 16 26 34 2 0 1 1 + 0.000000 + 1 N 1 1 0 1 1 + NH1 -0.470000 0.000000 + 2 H 0 0 0 1 1 + H 0.310000 0.000000 + 3 CA 0 0 0 1 1 + CT1 0.070000 0.000000 + 4 HA 0 0 0 1 1 + HB 0.090000 0.000000 + 5 CB 0 0 0 2 1 + CT2 -0.180000 0.000000 + 62HB 0 0 0 2 1 + HA 0.090000 0.000000 + 73HB 0 0 0 2 1 + HA 0.090000 0.000000 + 8 CG 0 0 0 3 1 + CT2 -0.180000 0.000000 + 92HG 0 0 0 3 1 + HA 0.090000 0.000000 + 103HG 0 0 0 3 1 + HA 0.090000 0.000000 + 11 CD 0 1 0 4 1 + CC 0.550000 0.000000 + 12 OE1 0 0 0 4 1 + O -0.550000 0.000000 + 13 NE2 0 1 0 5 1 + NH2 -0.620000 0.000000 + 142HE2 0 0 0 5 1 + H 0.320000 0.000000 + 153HE2 0 0 0 5 1 + H 0.300000 0.000000 + 16 C 2 1 0 6 1 + C 0.510000 0.000000 + 17 O 0 0 0 6 1 + O -0.510000 0.000000 + 1 1 2 0 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12 11 13 15 0 0 + 0 0.000000 0.00000E+00 + 1 11 8 13 12 0 0 + 0 0.000000 0.00000E+00 + 2 13 11 14 15 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/LYS_C.sgm b/src/data/charmm_s/LYS_C.sgm new file mode 100644 index 0000000000..690815f842 --- /dev/null +++ b/src/data/charmm_s/LYS_C.sgm @@ -0,0 +1,283 @@ +# This is an automatically generated segment file +# 07/02/09 11:37:37 + 4.600000 + 23 22 40 54 0 0 1 1 + 0.000000 + 1 N 1 1 0 1 1 + NH1 -0.470000 0.000000 + 2 H 0 0 0 1 1 + H 0.310000 0.000000 + 3 CA 0 0 0 1 1 + CT1 0.070000 0.000000 + 4 HA 0 0 0 1 1 + HB 0.090000 0.000000 + 5 CB 0 0 0 2 1 + CT2 -0.180000 0.000000 + 62HB 0 0 0 2 1 + HA 0.090000 0.000000 + 73HB 0 0 0 2 1 + HA 0.090000 0.000000 + 8 CG 0 0 0 3 1 + CT2 -0.180000 0.000000 + 92HG 0 0 0 3 1 + HA 0.090000 0.000000 + 103HG 0 0 0 3 1 + HA 0.090000 0.000000 + 11 CD 0 0 0 4 1 + CT2 -0.180000 0.000000 + 122HD 0 0 0 4 1 + HA 0.090000 0.000000 + 133HD 0 0 0 4 1 + HA 0.090000 0.000000 + 14 CE 0 0 0 5 1 + CT2 0.210000 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52 16 14 17 18 0 0 + 0 0.000000 0.00000E+00 + 53 16 14 17 19 0 0 + 0 0.000000 0.00000E+00 + 54 16 14 17 20 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/THR_N.sgm b/src/data/charmm_s/THR_N.sgm new file mode 100644 index 0000000000..f45a3540e2 --- /dev/null +++ b/src/data/charmm_s/THR_N.sgm @@ -0,0 +1,185 @@ +# This is an automatically generated segment file +# 07/02/09 11:37:37 + 4.600000 + 16 15 26 33 0 0 1 1 + 0.000000 + 1 N 0 0 0 1 1 + NH3 -0.300000 0.000000 + 22H 0 0 0 1 1 + HC 0.330000 0.000000 + 33H 0 0 0 1 1 + HC 0.330000 0.000000 + 44H 0 0 0 1 1 + HC 0.330000 0.000000 + 5 CA 0 0 0 1 1 + CT1 0.210000 0.000000 + 6 HA 0 0 0 1 1 + HB 0.100000 0.000000 + 7 CB 0 0 0 2 1 + CT1 0.140000 0.000000 + 8 HB 0 0 0 2 1 + HA 0.090000 0.000000 + 9 OG1 0 0 0 2 1 + OH1 -0.660000 0.000000 + 10 HG1 0 0 0 2 1 + H 0.430000 0.000000 + 11 CG2 0 0 0 3 1 + CT3 -0.270000 0.000000 + 122HG2 0 0 0 3 1 + HA 0.090000 0.000000 + 133HG2 0 0 0 3 1 + HA 0.090000 0.000000 + 144HG2 0 0 0 3 1 + HA 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