; HIS_GMX.top created by acpype (Rev: 0) on Mon Jul 6 09:11:44 2020 [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333 [ atomtypes ] ;name bond_type mass charge ptype sigma epsilon Amb c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094 n4 n4 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 c c 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 o o 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100 cc cc 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 nc nc 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 cd cd 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 na na 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 hx hx 0.00000 0.00000 A 1.95998e-01 6.56888e-02 ; 1.10 0.0157 hc hc 0.00000 0.00000 A 2.64953e-01 6.56888e-02 ; 1.49 0.0157 h5 h5 0.00000 0.00000 A 2.42146e-01 6.27600e-02 ; 1.36 0.0150 h4 h4 0.00000 0.00000 A 2.51055e-01 6.27600e-02 ; 1.41 0.0150 hn hn 0.00000 0.00000 A 1.06908e-01 6.56888e-02 ; 0.60 0.0157 [ moleculetype ] ;name nrexcl HIS 3 [ atoms ] ; nr type resi res atom cgnr charge mass ; qtot bond_type 1 c3 1 HIS CB 1 -0.057500 12.01000 ; qtot -0.058 2 n4 1 HIS N 2 -0.820601 14.01000 ; qtot -0.878 3 c 1 HIS C 3 0.934601 12.01000 ; qtot 0.057 4 o 1 HIS OC2 4 -0.764801 16.00000 ; qtot -0.708 5 o 1 HIS OC1 5 -0.764801 16.00000 ; qtot -1.473 6 c3 1 HIS CA 6 -0.108700 12.01000 ; qtot -1.582 7 cc 1 HIS CG 7 0.278600 12.01000 ; qtot -1.303 8 nc 1 HIS NE2 8 -0.735001 14.01000 ; qtot -2.038 9 cd 1 HIS CE1 9 0.404400 12.01000 ; qtot -1.634 10 na 1 HIS ND1 10 -0.313900 14.01000 ; qtot -1.948 11 cd 1 HIS CD2 11 -0.228600 12.01000 ; qtot -2.176 12 hx 1 HIS HB 12 0.089700 1.00800 ; qtot -2.087 13 hc 1 HIS HA2 13 0.091700 1.00800 ; qtot -1.995 14 hc 1 HIS HA3 14 0.091700 1.00800 ; qtot -1.903 15 h5 1 HIS HE1 15 0.064100 1.00800 ; qtot -1.839 16 h4 1 HIS HD2 16 0.190000 1.00800 ; qtot -1.649 17 hn 1 HIS HD1 17 0.308700 1.00800 ; qtot -1.340 18 hn 1 HIS H1 18 0.446800 1.00800 ; qtot -0.894 19 hn 1 HIS H2 19 0.446800 1.00800 ; qtot -0.447 20 hn 1 HIS H3 20 0.446800 1.00800 ; qtot -0.000 [ bonds ] ; ai aj funct r k 1 2 1 1.5110e-01 2.3707e+05 ; CB - N 1 3 1 1.5241e-01 2.6192e+05 ; CB - C 1 6 1 1.5375e-01 2.5179e+05 ; CB - CA 1 12 1 1.0910e-01 2.8342e+05 ; CB - HB 2 18 1 1.0304e-01 3.1229e+05 ; N - H1 2 19 1 1.0304e-01 3.1229e+05 ; N - H2 2 20 1 1.0304e-01 3.1229e+05 ; N - H3 3 4 1 1.2183e-01 5.3363e+05 ; C - OC2 3 5 1 1.2183e-01 5.3363e+05 ; C - OC1 6 7 1 1.5015e-01 2.8016e+05 ; CA - CG 6 13 1 1.0969e-01 2.7665e+05 ; CA - HA2 6 14 1 1.0969e-01 2.7665e+05 ; CA - HA3 7 8 1 1.3694e-01 3.6911e+05 ; CG - NE2 7 11 1 1.3729e-01 4.1915e+05 ; CG - CD2 8 9 1 1.3172e-01 4.3965e+05 ; NE2 - CE1 9 10 1 1.3802e-01 3.5631e+05 ; CE1 - ND1 9 15 1 1.0818e-01 2.9439e+05 ; CE1 - HE1 10 11 1 1.3802e-01 3.5631e+05 ; ND1 - CD2 10 17 1 1.0100e-01 3.4175e+05 ; ND1 - HD1 11 16 1 1.0817e-01 2.9455e+05 ; CD2 - HD2 [ pairs ] ; ai aj funct 1 8 1 ; CB - NE2 1 11 1 ; CB - CD2 2 4 1 ; N - OC2 2 5 1 ; N - OC1 2 7 1 ; N - CG 2 13 1 ; N - HA2 2 14 1 ; N - HA3 3 7 1 ; C - CG 3 13 1 ; C - HA2 3 14 1 ; C - HA3 3 18 1 ; C - H1 3 19 1 ; C - H2 3 20 1 ; C - H3 6 4 1 ; CA - OC2 6 5 1 ; CA - OC1 6 9 1 ; CA - CE1 6 10 1 ; CA - ND1 6 16 1 ; CA - HD2 6 18 1 ; CA - H1 6 19 1 ; CA - H2 6 20 1 ; CA - H3 7 15 1 ; CG - HE1 7 17 1 ; CG - HD1 8 13 1 ; NE2 - HA2 8 14 1 ; NE2 - HA3 8 16 1 ; NE2 - HD2 8 17 1 ; NE2 - HD1 9 16 1 ; CE1 - HD2 11 13 1 ; CD2 - HA2 11 14 1 ; CD2 - HA3 11 15 1 ; CD2 - HE1 12 4 1 ; HB - OC2 12 5 1 ; HB - OC1 12 7 1 ; HB - CG 12 13 1 ; HB - HA2 12 14 1 ; HB - HA3 12 18 1 ; HB - H1 12 19 1 ; HB - H2 12 20 1 ; HB - H3 15 17 1 ; HE1 - HD1 16 17 1 ; HD2 - HD1 [ angles ] ; ai aj ak funct theta cth 1 2 18 1 1.1011e+02 3.8409e+02 ; CB - N - H1 1 2 19 1 1.1011e+02 3.8409e+02 ; CB - N - H2 1 2 20 1 1.1011e+02 3.8409e+02 ; CB - N - H3 1 3 4 1 1.2320e+02 5.6400e+02 ; CB - C - OC2 1 3 5 1 1.2320e+02 5.6400e+02 ; CB - C - OC1 1 6 7 1 1.1193e+02 5.3137e+02 ; CB - CA - CG 1 6 13 1 1.0980e+02 3.8744e+02 ; CB - CA - HA2 1 6 14 1 1.0980e+02 3.8744e+02 ; CB - CA - HA3 2 1 3 1 1.1073e+02 5.4810e+02 ; N - CB - C 2 1 6 1 1.1421e+02 5.3723e+02 ; N - CB - CA 2 1 12 1 1.0801e+02 4.0668e+02 ; N - CB - HB 3 1 6 1 1.1104e+02 5.2969e+02 ; C - CB - CA 3 1 12 1 1.0885e+02 3.9246e+02 ; C - CB - HB 4 3 5 1 1.3025e+02 6.5187e+02 ; OC2 - C - OC1 6 1 12 1 1.1056e+02 3.8660e+02 ; CA - CB - HB 6 7 8 1 1.2095e+02 5.5229e+02 ; CA - CG - NE2 6 7 11 1 1.1945e+02 5.4141e+02 ; CA - CG - CD2 7 6 13 1 1.1049e+02 3.9497e+02 ; CG - CA - HA2 7 6 14 1 1.1049e+02 3.9497e+02 ; CG - CA - HA3 7 8 9 1 1.0549e+02 6.0082e+02 ; CG - NE2 - CE1 7 11 10 1 1.0699e+02 6.1421e+02 ; CG - CD2 - ND1 7 11 16 1 1.2848e+02 3.9581e+02 ; CG - CD2 - HD2 8 7 11 1 1.1165e+02 6.0417e+02 ; NE2 - CG - CD2 8 9 10 1 1.1222e+02 6.2676e+02 ; NE2 - CE1 - ND1 8 9 15 1 1.2552e+02 4.2342e+02 ; NE2 - CE1 - HE1 9 10 11 1 1.0990e+02 5.7321e+02 ; CE1 - ND1 - CD2 9 10 17 1 1.2550e+02 3.9162e+02 ; CE1 - ND1 - HD1 10 9 15 1 1.2155e+02 4.1505e+02 ; ND1 - CE1 - HE1 10 11 16 1 1.2053e+02 4.1673e+02 ; ND1 - CD2 - HD2 11 10 17 1 1.2550e+02 3.9162e+02 ; CD2 - ND1 - HD1 13 6 14 1 1.0758e+02 3.2970e+02 ; HA2 - CA - HA3 18 2 19 1 1.0830e+02 3.3974e+02 ; H1 - N - H2 18 2 20 1 1.0830e+02 3.3974e+02 ; H1 - N - H3 19 2 20 1 1.0830e+02 3.3974e+02 ; H2 - N - H3 [ dihedrals ] ; propers ; treated as RBs in GROMACS to use combine multiple AMBER torsions per quartet ; i j k l func C0 C1 C2 C3 C4 C5 1 6 7 8 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; CB- CA- CG- NE2 1 6 7 11 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; CB- CA- CG- CD2 2 1 3 4 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N- CB- C- OC2 2 1 3 5 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N- CB- C- OC1 2 1 6 7 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N- CB- CA- CG 2 1 6 13 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N- CB- CA- HA2 2 1 6 14 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; N- CB- CA- HA3 3 1 2 18 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- CB- N- H1 3 1 2 19 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- CB- N- H2 3 1 2 20 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- CB- N- H3 3 1 6 7 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- CB- CA- CG 3 1 6 13 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- CB- CA- HA2 3 1 6 14 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C- CB- CA- HA3 6 1 2 18 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; CA- CB- N- H1 6 1 2 19 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; CA- CB- N- H2 6 1 2 20 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; CA- CB- N- H3 6 1 3 4 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; CA- CB- C- OC2 6 1 3 5 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; CA- CB- C- OC1 6 7 8 9 3 39.74800 0.00000 -39.74800 0.00000 0.00000 0.00000 ; CA- CG- NE2- CE1 6 7 11 10 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; CA- CG- CD2- ND1 6 7 11 16 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; CA- CG- CD2- HD2 7 8 9 10 3 39.74800 0.00000 -39.74800 0.00000 0.00000 0.00000 ; CG- NE2- CE1- ND1 7 8 9 15 3 39.74800 0.00000 -39.74800 0.00000 0.00000 0.00000 ; CG- NE2- CE1- HE1 7 11 10 9 3 14.22560 0.00000 -14.22560 0.00000 0.00000 0.00000 ; CG- CD2- ND1- CE1 7 11 10 17 3 14.22560 0.00000 -14.22560 0.00000 0.00000 0.00000 ; CG- CD2- ND1- HD1 8 7 6 13 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; NE2- CG- CA- HA2 8 7 6 14 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; NE2- CG- CA- HA3 8 7 11 10 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; NE2- CG- CD2- ND1 8 7 11 16 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; NE2- CG- CD2- HD2 8 9 10 11 3 14.22560 0.00000 -14.22560 0.00000 0.00000 0.00000 ; NE2- CE1- ND1- CD2 8 9 10 17 3 14.22560 0.00000 -14.22560 0.00000 0.00000 0.00000 ; NE2- CE1- ND1- HD1 9 8 7 11 3 39.74800 0.00000 -39.74800 0.00000 0.00000 0.00000 ; CE1- NE2- CG- CD2 9 10 11 16 3 14.22560 0.00000 -14.22560 0.00000 0.00000 0.00000 ; CE1- ND1- CD2- HD2 11 7 6 13 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; CD2- CG- CA- HA2 11 7 6 14 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; CD2- CG- CA- HA3 11 10 9 15 3 14.22560 0.00000 -14.22560 0.00000 0.00000 0.00000 ; CD2- ND1- CE1- HE1 12 1 2 18 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; HB- CB- N- H1 12 1 2 19 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; HB- CB- N- H2 12 1 2 20 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; HB- CB- N- H3 12 1 3 4 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HB- CB- C- OC2 12 1 3 5 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HB- CB- C- OC1 12 1 6 7 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; HB- CB- CA- CG 12 1 6 13 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; HB- CB- CA- HA2 12 1 6 14 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; HB- CB- CA- HA3 15 9 10 17 3 14.22560 0.00000 -14.22560 0.00000 0.00000 0.00000 ; HE1- CE1- ND1- HD1 16 11 10 17 3 14.22560 0.00000 -14.22560 0.00000 0.00000 0.00000 ; HD2- CD2- ND1- HD1 [ dihedrals ] ; impropers ; treated as propers in GROMACS to use correct AMBER analytical function ; i j k l func phase kd pn 1 4 3 5 1 180.00 4.60240 2 ; CB- OC2- C- OC1 6 11 7 8 1 180.00 4.60240 2 ; CA- CD2- CG- NE2 7 16 11 10 1 180.00 4.60240 2 ; CG- HD2- CD2- ND1 9 11 10 17 1 180.00 4.60240 2 ; CE1- CD2- ND1- HD1 15 10 9 8 1 180.00 4.60240 2 ; HE1- ND1- CE1- NE2 [ system ] HIS [ molecules ] ; Compound nmols HIS 1