! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI DCSA 0.00 ! s-acetonylcysteine 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 -0.0900 ATOM CD CT2 -0.1300 ATOM HD2 HA 0.0900 ATOM HD1 HA 0.0900 GROUP ATOM CE CC 0.550 ATOM OE O -0.5500 GROUP ATOM CZ CT3 -0.2700 ATOM HZ1 HA 0.0900 ATOM HZ2 HA 0.0900 ATOM HZ3 HA 0.0900 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 CE CZ BOND HZ1 CZ BOND HZ2 CZ BOND HZ3 CZ BOND CD CE BOND OE CE BOND SG CD BOND HD2 CD BOND HD1 CD BOND SG CB BOND HB1 CB BOND HB2 CB IMPR N -C CA HN C CA +N O IMPR CE CD OE 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 -123.23 111.0900 1.5461 IC N C *CA HA 1.4592 114.4400 120.45 106.3900 1.0840 IC N CA CB SG 1.47 109.50 -59.90 109.55 1.81 IC N CA CB HB1 1.47 109.50 -179.93 109.51 1.09 IC N CA CB HB2 1.47 109.50 60.12 109.47 1.09 IC CA CB SG CD 1.53 109.55 179.99 100.09 1.81 IC CB SG CD CE 1.81 100.09 -179.97 109.49 1.51 IC CB SG CD HD1 1.81 100.09 59.89 109.49 1.09 IC CB SG CD HD2 1.81 100.09 -59.96 109.45 1.09 IC SG CD CE OE 1.81 109.49 -0.01 119.99 1.21 IC SG CD CE CZ 1.81 109.49 -179.98 119.99 1.51 IC CD CE CZ HZ1 1.51 119.99 179.96 109.45 1.09 IC CD CE CZ HZ2 1.51 119.99 -60.04 109.41 1.09 IC CD CE CZ HZ3 1.51 119.99 59.89 109.53 1.09 IC CB N *CA C 0.00 0.00 -120 0.00 0.00 IC SG CA *CB HB1 0.00 0.00 120.00 0.00 0.00 IC SG CA *CB HB2 0.00 0.00 -120.00 0.00 0.00 IC CE SG *CD HD2 0.00 0.00 120.00 0.00 0.00 IC CE SG *CD HD1 0.00 0.00 -120.00 0.00 0.00 IC OE CD *CE CZ 0.00 0.00 180.00 0.00 0.00 IC HZ1 CE *CZ HZ2 0.00 0.00 120.00 0.00 0.00 IC HZ1 CE *CZ HZ3 0.00 0.00 -120.00 0.00 0.00