[ CH3 ] C3 N MCH3 C3 S MCH3 C3 C MCH3 C3 CB MCH3 C3 C1 MCH3 C3 C2 MCH3 C3 NR6* MCH3 [ NH3 ] NL C MNH3 NL C1 MNH3 NL C2 MNH3 [ NH2 ] NT planar NZ planar NL C MNH3 NL C1 MNH3 NL C2 MNH3 ; Data for generating dummy aromatic rings. ; Actually we dont need all these bonds and angles, ; but by specifying them here it is easier to improve ; the dummy generation code later. [ PHE ] CG CD1 0.139 CG CD2 0.139 CD1 CE1 0.139 CD2 CE2 0.139 CE1 CZ 0.139 CE2 CZ 0.139 CD1 HD1 0.108 CD2 HD2 0.108 CE1 HE1 0.108 CE2 HE2 0.108 CZ HZ 0.108 CG CD1 CE1 120.0 CD1 CE1 CZ 120.0 CE1 CZ CE2 120.0 CZ CE2 CD2 120.0 CE2 CD2 CG 120.0 CD2 CG CD1 120.0 CG CD1 HD1 120.0 CG CD2 HD2 120.0 HD1 CD1 CE1 120.0 CD1 CE1 HE1 120.0 HE1 CE1 CZ 120.0 CE1 CZ HZ 120.0 HZ CZ CE2 120.0 CZ CE2 HE2 120.0 HE2 CE2 CD2 120.0 HD2 CD2 CG 120.0 [ TYR ] CG CD1 0.139 CG CD2 0.139 CD1 CE1 0.139 CD2 CE2 0.139 CE1 CZ 0.139 CE2 CZ 0.139 CD1 HD1 0.108 CD2 HD2 0.108 CE1 HE1 0.108 CE2 HE2 0.108 CZ OH 0.136 OH HH 0.100 CG CD1 CE1 120.0 CD1 CE1 CZ 120.0 CE1 CZ CE2 120.0 CZ CE2 CD2 120.0 CE2 CD2 CG 120.0 CD2 CG CD1 120.0 CG CD1 HD1 120.0 CG CD2 HD2 120.0 HD1 CD1 CE1 120.0 CD1 CE1 HE1 120.0 HE1 CE1 CZ 120.0 CE1 CZ OH 120.0 CZ OH HH 109.5 OH CZ CE2 120.0 CZ CE2 HE2 120.0 HE2 CE2 CD2 120.0 HD2 CD2 CG 120.0 [ TRP ] CB CG 0.153 CG CD1 0.139 CD1 NE1 0.133 NE1 CE2 0.133 CE2 CD2 0.139 CD2 CG 0.139 CE2 CZ2 0.139 CZ2 CH2 0.139 CH2 CZ3 0.139 CZ3 CE3 0.139 CE3 CD2 0.139 CD1 HD1 0.108 NE1 HE1 0.100 CE3 HE3 0.108 CZ2 HZ2 0.108 CZ3 HZ3 0.108 CH2 HH2 0.108 CB CG CD1 126.0 CB CG CD2 126.0 CG CD1 NE1 108.0 CD1 NE1 CE2 108.0 NE1 CE2 CD2 108.0 CE2 CD2 CG 108.0 CD2 CG CD1 108.0 NE1 CE2 CZ2 132.0 CE2 CD2 CE3 120.0 CD2 CE2 CZ2 120.0 CE2 CZ2 CH2 120.0 CZ2 CH2 CZ3 120.0 CH2 CZ3 CE3 120.0 CZ3 CE3 CD2 120.0 CE3 CD2 CG 132.0 CG CD1 HD1 126.0 HD1 CD1 NE1 126.0 CD1 NE1 HE1 126.0 HE1 NE1 CE2 126.0 CZ3 CE3 HE3 120.0 HE3 CE3 CD2 120.0 CE2 CZ2 HZ2 120.0 HZ2 CZ2 CH2 120.0 CH2 CZ3 HZ3 120.0 HZ3 CZ3 CE3 120.0 CZ2 CH2 HH2 120.0 HH2 CH2 CZ3 120.0 [ HISA ] CG ND1 0.133 ND1 CE1 0.133 CE1 NE2 0.133 NE2 CD2 0.133 CD2 CG 0.133 ND1 HD1 0.100 CE1 HE1 0.109 CD2 HD2 0.109 CG ND1 CE1 108.0 ND1 CE1 NE2 108.0 CE1 NE2 CD2 108.0 NE2 CD2 CG 108.0 CD2 CG ND1 108.0 CG ND1 HD1 126.0 HD1 ND1 CE1 126.0 ND1 CE1 HE1 126.0 HE1 CE1 NE2 126.0 CG CD2 HD2 126.0 HD2 CD2 NE2 126.0 [ HISB ] CG ND1 0.133 ND1 CE1 0.133 CE1 NE2 0.133 NE2 CD2 0.133 CD2 CG 0.133 CD2 HD2 0.109 CE1 HE1 0.109 NE2 HE2 0.100 CG ND1 CE1 108.0 ND1 CE1 NE2 108.0 CE1 NE2 CD2 108.0 NE2 CD2 CG 108.0 CD2 CG ND1 108.0 NE2 CD2 HD2 126.0 HD2 CD2 CG 126.0 ND1 CE1 HE1 126.0 HE1 CE1 NE2 126.0 CE1 NE2 HE2 126.0 HE2 NE2 CD2 126.0 [ HISH ] CG ND1 0.133 ND1 CE1 0.133 CE1 NE2 0.133 NE2 CD2 0.133 CD2 CG 0.133 ND1 HD1 0.100 CE1 HE1 0.109 CD2 HD2 0.109 NE2 HE2 0.100 CG ND1 CE1 108.0 ND1 CE1 NE2 108.0 CE1 NE2 CD2 108.0 NE2 CD2 CG 108.0 CD2 CG ND1 108.0 CG ND1 HD1 126.0 HD1 ND1 CE1 126.0 ND1 CE1 HE1 126.0 HE1 CE1 NE2 126.0 CE1 NE2 HE2 126.0 HE2 NE2 CD2 126.0 NE2 CD2 HD2 126.0 HD2 CD2 CG 126.0