; When using this new tolopolgy, make sure you have included the required parameters ; (see http://swisssidechain.ch/MD/gromacs.html) [ IYR ] ; 3-iodo-tyrosine [ 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 CA 0.0000 7 CD1 CA -0.1150 8 HD1 HP 0.1150 9 CD2 CA -0.1150 10 HD2 HP 0.1150 11 CE1 CA 0.0800 12 IE1 I -0.0800 13 CE2 CA -0.1150 14 HE2 HP 0.1150 15 CZ CA 0.1100 16 OZ OH1 -0.5400 17 HZ H 0.4300 18 C C 0.5100 19 O O -0.5100 20 [ bonds ] N HN N CA C CA C +N CA HA CB CA O C CG CB HB1 CB HB2 CB CD1 CG CD2 CG CE1 CD1 HD1 CD1 IE1 CE1 CZ CE1 OZ CZ CE2 CZ CD2 CE2 HE2 CE2 HD2 CD2 OZ HZ [ impropers ] N -C CA HN C CA +N O [ cmap ] -C N CA C +N