! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI NIY -0.00 ! meta-nitro-tyrosine 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 0.11 ATOM NN NH2 0.83 ATOM ON1 OC -0.47 ATOM ON2 OC -0.47 GROUP ATOM CE2 CA -0.1150 ATOM HE2 HP 0.1150 GROUP ATOM CZ CA 0.11 ATOM OH OH1 -0.54 ATOM HH H 0.43 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 CD1 CG BOND CD2 CG BOND CE1 CD1 BOND CE2 CD2 BOND CZ CE1 BOND NN CE1 BOND CZ CE2 BOND OH CZ BOND ON1 NN BOND ON2 NN BOND CB HB1 BOND CB HB2 BOND CD1 HD1 BOND CD2 HD2 BOND CE2 HE2 BOND OH HH IMPR N -C CA HN C CA +N O IMPR NN CE1 ON1 ON2 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 1.39 119.31 -0.04 120.00 1.40 IC CG CD1 CE1 NN 1.39 119.31 179.89 119.22 1.42 IC CG CD2 CE2 HE2 1.39 119.35 180.00 120.07 1.08 IC CD1 CG CD2 CE2 1.39 121.36 -0.04 119.35 1.39 IC CD1 CG CD2 HD2 1.39 121.36 179.98 120.35 1.08 IC CD1 CG CB HB1 1.39 119.35 30.50 108.59 1.09 IC CD1 CG CB HB2 1.39 119.35 148.96 108.93 1.09 IC CD1 CE1 CZ OH 1.39 120.00 -179.96 121.05 1.36 IC CD1 CE1 NN ON1 1.39 119.22 0.11 118.90 1.25 IC CD1 CE1 NN ON2 1.39 119.22 179.91 118.93 1.25 IC CD2 CG CD1 CE1 1.39 121.36 0.07 119.31 1.39 IC CD2 CG CD1 HD1 1.39 121.36 179.99 120.32 1.08 IC CE1 CZ OH HH 1.40 121.05 -0.05 109.50 0.96 IC CD1 CB *CG CD2 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 NN CD1 *CE1 CZ 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 N CB *CA HA 0.00 0.00 -120.00 0.00 0.00 IC CE2 CE1 *CZ OH 0.00 0.00 180.00 0.00 0.00 IC ON1 CE1 *NN ON2 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