; When using this new tolopolgy, make sure you have included the required parameters ; (see http://swisssidechain.ch/MD/gromacs.html) [ KYN ] ; kynurenine [ atoms ] N NH1 -0.4700 0 HN H 0.3100 1 CA CT1 0.0700 2 HA HB 0.0900 3 CB CT2 -0.1800 4 HB1 HA 0.0900 5 HB2 HA 0.0900 6 CG CC 0.5500 7 OG O -0.5500 8 CD CA 0.0000 9 CE2 CA 0.1000 10 NE2 NH2 -0.9000 11 HE21 H 0.4000 12 HE22 H 0.4000 13 CE1 CA -0.1150 14 HE1 HP 0.1150 15 CZ2 CA -0.1150 16 HZ2 HP 0.1150 17 CZ1 CA -0.1150 18 HZ1 HP 0.1150 19 CH CA -0.1150 20 HH HP 0.1150 21 C C 0.5100 22 O O -0.5100 23 [ bonds ] N HN N CA C CA C +N CA HA CB CA O C CD CG CB CG OG CG HB1 CB HB2 CB CE2 CZ2 CH CZ2 HZ2 CZ2 CE2 CD CE1 CD CZ1 CH HH CH CZ1 CE1 HE1 CE1 NE2 CE2 HZ1 CZ1 NE2 HE21 NE2 HE22 [ impropers ] N -C CA HN C CA +N O CG CB OG CD NE2 CE2 HE21 HE22 [ cmap ] -C N CA C +N