! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI PPN -0.00 ! 4-Nitrophenylalanine GROUP ATOM N NH1 -0.4700 ATOM HN H 0.3100 ATOM CA CT1 0.0700 ATOM HA HB 0.0900 GROUP ATOM CB CT2 -0.1800 ATOM HB1 HA 0.0900 ATOM HB2 HA 0.0900 GROUP ATOM CG CA 0.0000 GROUP ATOM CD1 CA -0.1150 ATOM HD1 HP 0.1150 GROUP ATOM CD2 CA -0.1150 ATOM HD2 HP 0.1150 GROUP ATOM CE1 CA -0.1150 ATOM HE1 HP 0.1150 GROUP ATOM CE2 CA -0.1150 ATOM HE2 HP 0.1150 GROUP ATOM CZ CA 0.11 ATOM NH NH2 0.83 ATOM OJ1 OC -0.47 ATOM OJ2 OC -0.47 GROUP ATOM C C 0.5100 ATOM O O -0.5100 BOND CB CA N HN N CA C CA C +N CA HA DOUBLE O C BOND CG CB BOND HB1 CB BOND HB2 CB BOND CE1 CD1 BOND CG CD1 BOND HD1 CD1 BOND CE2 CD2 BOND CG CD2 BOND HD2 CD2 BOND CZ CE1 BOND HE1 CE1 BOND CZ CE2 BOND HE2 CE2 BOND NH CZ BOND OJ1 NH BOND OJ2 NH IMPR N -C CA HN C CA +N O IMPR NH OJ1 OJ2 CZ CMAP -C N CA C N CA C +N IC -C CA *N HN 1.3551 126.4900 180.0000 115.4200 0.9996 IC -C N CA C 1.3551 126.4900 180.0000 114.4400 1.5390 IC N CA C +N 1.4592 114.4400 180.0000 116.8400 1.3558 IC +N CA *C O 1.3558 116.8400 180.0000 122.5200 1.2297 IC CA C +N +CA 1.5390 116.8400 180.0000 126.7700 1.4613 IC N C *CA CB 1.4592 114.4400 123.2300 111.0900 1.5461 IC N C *CA HA 1.4592 114.4400 -120.4500 106.3900 1.0840 IC CG CD1 CE1 CZ 1.40 120.20 -0.16 119.89 1.39 IC CG CD1 CE1 HE1 1.40 120.20 179.84 120.04 1.08 IC CG CD2 CE2 HE2 1.40 120.08 -179.86 119.97 1.08 IC CD1 CG CD2 CE2 1.40 119.63 -0.23 120.08 1.39 IC CD1 CG CD2 HD2 1.40 119.63 -179.75 120.42 1.08 IC CD1 CG CB HB1 1.40 119.76 40.73 107.46 1.11 IC CD1 CG CB HB2 1.40 119.76 152.46 109.50 1.11 IC CD1 CE1 CZ NH 1.39 119.89 -179.96 117.37 1.37 IC CD2 CG CD1 CE1 1.40 119.63 0.28 120.20 1.39 IC CD2 CG CD1 HD1 1.40 119.63 -179.73 119.92 1.08 IC CE1 CZ NH OJ1 1.39 117.37 -0.11 120.04 1.17 IC CE1 CZ NH OJ2 1.39 117.37 177.90 121.00 1.17 IC CD2 CB *CG CD1 0.00 0.00 180.00 0.00 0.00 IC CE1 CG *CD1 HD1 0.00 0.00 180.00 0.00 0.00 IC CE2 CG *CD2 HD2 0.00 0.00 180.00 0.00 0.00 IC CZ CD1 *CE1 HE1 0.00 0.00 180.00 0.00 0.00 IC CA CG *CB HB1 0.00 0.00 120.00 0.00 0.00 IC CA CG *CB HB2 0.00 0.00 -120.00 0.00 0.00 IC C CB *CA N 0.00 0.00 120.00 0.00 0.00 IC C CB *CA HA 0.00 0.00 -120.00 0.00 0.00 IC CE2 CE1 *CZ NH 0.00 0.00 180.00 0.00 0.00 IC OJ1 CZ *NH OJ2 0.00 0.00 180.00 0.00 0.00 IC CZ CD2 *CE2 HE2 0.00 0.00 180.00 0.00 0.00