! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI BCS -0.00 ! benzylcysteine 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 -0.1400 ATOM HB1 HA 0.0900 ATOM HB2 HA 0.0900 ATOM SG S -0.09 ATOM CD CT2 -0.1300 ATOM HD1 HA 0.0900 ATOM HD2 HA 0.0900 GROUP ATOM CE CA 0.0000 GROUP ATOM CZ1 CA -0.1150 ATOM HZ1 HP 0.1150 GROUP ATOM CZ2 CA -0.1150 ATOM HZ2 HP 0.1150 GROUP ATOM CH1 CA -0.1150 ATOM HH1 HP 0.1150 GROUP ATOM CH2 CA -0.1150 ATOM HH2 HP 0.1150 GROUP ATOM CJ CA -0.1150 ATOM HJ 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 SG CB BOND HB1 CB BOND HB2 CB BOND SG CD BOND CE CD BOND HD1 CD BOND HD2 CD BOND CZ1 CE BOND CZ2 CE BOND CH1 CJ BOND CH2 CJ BOND HJ CJ BOND CZ1 CH1 BOND HH1 CH1 BOND CZ2 CH2 BOND HH2 CH2 BOND HZ1 CZ1 BOND HZ2 CZ2 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 CE CZ1 CH1 CJ 1.38 120.01 -0.19 119.99 1.38 IC CE CZ1 CH1 HH1 1.38 120.01 179.96 120.06 1.08 IC CE CZ2 CH2 HH2 1.38 120.04 -179.72 120.05 1.08 IC CZ1 CE CZ2 CH2 1.38 119.98 -0.59 120.04 1.38 IC CZ1 CE CZ2 HZ2 1.38 119.98 179.88 119.91 1.08 IC CZ1 CE CD SG 1.38 119.97 90.12 109.47 1.81 IC CZ1 CE CD HD1 1.38 119.97 -30.00 109.53 1.09 IC CZ1 CE CD HD2 1.38 119.97 -149.93 109.50 1.09 IC CZ1 CH1 CJ HJ 1.38 119.99 -179.89 119.98 1.08 IC CZ2 CE CZ1 CH1 1.38 119.98 0.45 120.01 1.38 IC CZ2 CE CZ1 HZ1 1.38 119.98 -179.76 120.00 1.08 IC CH1 CZ1 CE CD 1.38 120.01 -179.95 119.97 1.51 IC N CA CB HB1 1.47 109.47 60.07 109.54 1.09 IC N CA CB HB2 1.47 109.47 -179.99 109.44 1.09 IC CZ2 CD *CE CZ1 0.00 0.00 180.00 0.00 0.00 IC CH1 CE *CZ1 HZ1 0.00 0.00 180.00 0.00 0.00 IC CH2 CE *CZ2 HZ2 0.00 0.00 180.00 0.00 0.00 IC CJ CZ1 *CH1 HH1 0.00 0.00 180.00 0.00 0.00 IC SG CE *CD HD1 0.00 0.00 120.00 0.00 0.00 IC SG CE *CD HD2 0.00 0.00 -120.00 0.00 0.00 IC CA SG *CB HB1 0.00 0.00 120.00 0.00 0.00 IC CA SG *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 CJ CZ2 *CH2 HH2 0.00 0.00 180.00 0.00 0.00 IC CH2 CH1 *CJ HJ 0.00 0.00 180.00 0.00 0.00