[ AAB ] [ atoms ] N opls_287 -0.300 1 H1 opls_290 0.330 1 H2 opls_290 0.330 1 H3 opls_290 0.330 1 CA opls_275 0.150 2 HA opls_911 0.060 2 CB opls_136 -0.120 3 HB1 opls_140 0.060 3 HB2 opls_140 0.060 3 CG opls_135 -0.180 4 HG1 opls_140 0.060 4 HG2 opls_140 0.060 4 HG3 opls_140 0.060 4 C opls_271 0.700 5 O opls_272 -0.800 5 OXT opls_272 -0.800 5 [ bonds ] HB2 CB HG3 CG CB HB1 HG1 CG CG HG2 CA HA N H1 H2 N H3 N CB CG CB CA O C C OXT C CA N CA [ dihedrals ] O C CA N dih_ZWAA_O2_C_CT_N3 OXT C CA N dih_ZWAA_O2_C_CT_N3 H2 N CA C dih_ZWAA_H3_N3_CT_C H3 N CA C dih_ZWAA_H3_N3_CT_C H1 N CA C dih_ZWAA_H3_N3_CT_C [ impropers ] CA OXT C O improper_O_C_X_Y [ MOH ] [ atoms ] CB opls_157 0.145 1 HB1 opls_140 0.040 1 HB2 opls_140 0.040 1 HB3 opls_140 0.040 1 OG opls_154 -0.683 2 HG opls_155 0.418 2 [ bonds ] CB HB1 CB HB2 CB HB3 CB OG OG HG [ dihedrals ] ; override some of the typebased dihedrals [ impropers ] [ BOH ] [ atoms ] CD opls_157 -0.18 1 HD1 opls_156 0.06 1 HD2 opls_156 0.06 1 HD3 opls_156 0.06 1 CG opls_157 -0.12 2 HG1 opls_156 0.06 2 HG2 opls_156 0.06 2 CB opls_157 -0.12 3 HB1 opls_156 0.06 3 HB2 opls_156 0.06 3 CA opls_157 0.145 4 HA1 opls_156 0.06 4 HA2 opls_156 0.06 4 OA opls_154 -0.683 5 HO opls_155 0.418 5 [ bonds ] CD HD1 CD HD2 CD HD3 CD CG CG HG1 CG HG2 CG CB CB HB1 CB HB2 CB CA CA HA1 CA HA2 CA OA OA HO [ dihedrals ] ; override some of the typebased dihedrals [ impropers ] [ TBN ] [ atoms ] CB opls_157 -0.18 1 HB1 opls_156 0.06 1 HB2 opls_156 0.06 1 HB3 opls_156 0.06 1 CD opls_157 -0.18 2 HD1 opls_156 0.06 2 HD2 opls_156 0.06 2 HD3 opls_156 0.06 2 CG opls_157 -0.18 3 HG1 opls_156 0.06 3 HG2 opls_156 0.06 3 HG3 opls_156 0.06 3 CA opls_157 0.265 4 OA opls_154 -0.683 4 HO opls_155 0.418 4 [ bonds ] CB HB1 CB HB2 CB HB3 CB CA CD HD1 CD HD2 CD HD3 CD CA CG HG1 CG HG2 CG HG3 CG CA CA OA OA HO [ dihedrals ] ; override some of the typebased dihedrals [ impropers ] [ PNM ] [ atoms ] CG opls_157 -0.180 1 HG1 opls_140 0.060 1 HG2 opls_140 0.060 1 HG3 opls_140 0.060 1 CB opls_136 -0.120 2 HB1 opls_140 0.060 2 HB2 opls_140 0.060 2 CA opls_235 0.500 3 OA opls_236 -0.500 3 NA opls_237 -0.760 4 HA1 opls_240 0.380 4 HA2 opls_240 0.380 5 [ bonds ] CG HG1 CG HG2 CG HG3 CG CB CB HB1 CB HB2 CB CA CA OA CA NA NA HA1 NA HA2 [ dihedrals ] ; override some of the typebased dihedrals [ impropers ] [ NCT ] [ atoms ] N1 opls_520 -0.678 1 C2 opls_521 0.473 2 H2 opls_524 0.012 2 C3 opls_522 -0.447 3 C4 opls_523 0.227 4 H4 opls_526 0.065 4 C5 opls_522 -0.447 5 H5 opls_525 0.155 5 C6 opls_521 0.473 6 H6 opls_524 0.012 6 C7 opls_235 0.655 7 N8 opls_237 -0.760 8 H8A opls_240 0.380 8 H8B opls_240 0.380 8 O9 opls_236 -0.500 9 [ bonds ] H2 C2 C6 H6 C4 H4 C5 H5 O9 C7 C2 N1 N1 C6 C2 C3 C3 C4 C6 C5 C4 C5 C7 C3 C7 N8 N8 H8A N8 H8B [ dihedrals ] C3 C7 N8 H8A dih_LYS_chi5_C_C_N_H C3 C7 N8 H8B dih_LYS_chi5_C_C_N_H [ impropers ] C3 N8 C7 O9 improper_O_C_X_Y