! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI TTQ -0.00 ! 6-amino-7-hydroxy-l-tryptophan 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 CY -0.03 ATOM CD1 CA 0.035 ATOM HD1 HP 0.115 ATOM CD2 CPT -0.02 ATOM NE1 NY -0.61 ATOM HE1 H 0.38 ATOM CE2 CPT 0.13 GROUP ATOM CE3 CA -0.1150 ATOM HE3 HP 0.1150 GROUP ATOM CZ2 CA 0.11 ATOM OZ2 OH1 -0.54 ATOM HZ2 H 0.43 GROUP ATOM CZ3 CA -0.1150 ATOM HZ3 HP 0.1150 GROUP ATOM CH2 CA 0.10 ATOM N2 NH2 -0.9000 ATOM H21 H 0.4000 ATOM H22 H 0.4000 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 CG CD1 BOND NE1 CD1 BOND HD1 CD1 BOND CE2 CD2 BOND CG CD2 BOND CE3 CD2 BOND NE1 CE2 BOND CZ2 CE2 BOND CZ3 CE3 BOND HE3 CE3 BOND CZ2 CH2 BOND CZ3 CH2 BOND N2 CH2 BOND OZ2 CZ2 BOND HZ3 CZ3 BOND N2 H21 BOND N2 H22 BOND NE1 HE1 BOND OZ2 HZ2 IMPR N -C CA HN C CA +N O 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 NE1 CE2 1.38 108.00 -0.01 110.11 1.38 IC CG CD1 NE1 HE1 1.38 108.00 179.97 124.97 1.01 IC CG CD2 CE2 NE1 1.42 107.13 0.08 107.12 1.38 IC CG CD2 CE2 CZ2 1.42 107.13 179.98 122.72 1.40 IC CG CD2 CE3 CZ3 1.42 134.08 179.99 119.16 1.40 IC CG CD2 CE3 HE3 1.42 134.08 0.06 120.43 1.08 IC CD1 CG CD2 CE3 1.38 107.64 179.93 134.08 1.41 IC CD1 CG CB HB1 1.38 125.79 30.73 108.27 1.09 IC CD1 CG CB HB2 1.38 125.79 148.66 108.66 1.09 IC CD1 NE1 CE2 CD2 1.37 110.11 -0.05 107.12 1.40 IC CD2 CG CD1 HD1 1.42 107.64 -179.98 125.97 1.08 IC CD2 CE2 CZ2 CH2 1.40 122.72 0.06 117.54 1.40 IC CD2 CE2 CZ2 OZ2 1.40 122.72 -179.95 121.38 1.37 IC CD2 CE3 CZ3 HZ3 1.41 119.16 179.93 119.58 1.08 IC CE2 CZ2 CH2 N2 1.40 117.54 -179.95 120.02 1.41 IC CE2 CZ2 OZ2 HZ2 1.40 121.38 119.98 109.44 0.96 IC CZ2 CH2 N2 H21 1.40 120.02 -0.09 120.04 1.01 IC CZ2 CH2 N2 H22 1.40 120.02 179.99 120.02 1.01 IC CD1 CD2 *CG CB 0.00 0.00 180.00 0.00 0.00 IC NE1 CG *CD1 HD1 0.00 0.00 180.00 0.00 0.00 IC CE3 CG *CD2 CE2 0.00 0.00 180.00 0.00 0.00 IC NE1 CD2 *CE2 CZ2 0.00 0.00 180.00 0.00 0.00 IC CZ3 CD2 *CE3 HE3 0.00 0.00 180.00 0.00 0.00 IC CH2 CE2 *CZ2 OZ2 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 CZ3 CZ2 *CH2 N2 0.00 0.00 180.00 0.00 0.00 IC CH2 CE3 *CZ3 HZ3 0.00 0.00 180.00 0.00 0.00 IC CE2 CD1 *NE1 HE1 0.00 0.00 180.00 0.00 0.00 IC H21 CH2 *N2 H22 0.00 0.00 180.00 0.00 0.00