! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI BTH3 0.00 ! 3-(3-benzothienyl)-alanine 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 HB2 HA 0.0900 ATOM HB1 HA 0.0900 GROUP ATOM CG CY -0.0300 ATOM CD2 CPT -0.0200 ATOM CD1 CA -0.0900 ATOM HD1 HP 0.150 ATOM CE3 CA -0.1150 ATOM HE3 HP 0.1150 ATOM CE2 CPT 0.0700 ATOM SE1 STHI -0.0800 ATOM CZ3 CA -0.1150 ATOM HZ3 HP 0.1150 ATOM CZ2 CA -0.1150 ATOM HZ2 HP 0.1150 ATOM CH2 CA -0.1150 ATOM HH2 HP 0.1150 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 CZ3 HZ3 BOND CH2 HH2 BOND CH2 CZ3 BOND CE3 CZ3 BOND CZ2 CH2 BOND CE3 HE3 BOND CD2 CE3 BOND HZ2 CZ2 BOND CE2 CZ2 BOND CE2 CD2 BOND CG CD2 BOND SE1 CE2 BOND CB HB2 BOND CB CG BOND CD1 CG BOND HB1 CB BOND CD1 SE1 BOND HD1 CD1 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 CD2 CE3 CZ3 CH2 1.41 119.89 -0.11 120.59 1.41 IC CD2 CE3 CZ3 HZ3 1.41 119.89 179.88 119.69 1.08 IC CD2 CE2 CZ2 HZ2 1.41 123.05 179.69 120.95 1.08 IC CD2 CE2 SE1 CD1 1.41 107.60 -0.43 95.18 1.75 IC CD2 CG CD1 SE1 1.42 114.10 -0.34 108.11 1.75 IC CD2 CG CD1 HD1 1.42 114.10 179.66 125.96 1.08 IC CD2 CG CB HB1 1.42 123.86 -138.39 107.20 1.11 IC CD2 CG CB HB2 1.42 123.86 -27.15 109.33 1.11 IC CE3 CD2 CE2 CZ2 1.41 118.09 0.43 123.05 1.40 IC CE3 CZ3 CH2 HH2 1.41 120.59 -179.75 119.86 1.08 IC CZ3 CE3 CD2 CE2 1.41 119.89 -0.22 118.09 1.41 IC CZ3 CE3 CD2 CG 1.41 119.89 179.49 126.89 1.42 IC CH2 CZ3 CE3 HE3 1.41 120.59 179.89 120.07 1.08 IC CE2 CG *CD2 CE3 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 CE3 *CZ3 HZ3 0.00 0.00 180.00 0.00 0.00 IC CZ2 CZ3 *CH2 HH2 0.00 0.00 180.00 0.00 0.00 IC CB CD2 *CG CD1 0.00 0.00 180.00 0.00 0.00 IC CA CG *CB HB2 0.00 0.00 120.00 0.00 0.00 IC HB2 CG *CB HB1 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 CZ2 CD2 *CE2 SE1 0.00 0.00 180.00 0.00 0.00 IC CE2 CH2 *CZ2 HZ2 0.00 0.00 180.00 0.00 0.00 IC SE1 CG *CD1 HD1 0.00 0.00 180.00 0.00 0.00