! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI CCS -1.00 ! carboxymethylated cysteine 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 HB2 HA 0.0900 ATOM HB1 HA 0.0900 ATOM SG S -0.0900 ATOM CD CT2 -0.2300 ATOM HD2 HA 0.0900 ATOM HD1 HA 0.0900 ATOM CE CC 0.62 ATOM OZ1 OC -0.7600 ATOM OZ2 OC -0.7600 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 OZ1 CE BOND OZ2 CE BOND CD HD2 BOND CB HB2 BOND CD HD1 BOND CE CD BOND SG CD BOND CB HB1 BOND SG CB IMPR N -C CA HN C CA +N O IMPR CE CD OZ1 OZ2 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 N CA CB SG 1.47 109.49 -59.91 109.58 1.81 IC N CA CB HB1 1.47 109.49 60.04 109.44 1.09 IC N CA CB HB2 1.47 109.49 -179.98 109.52 1.09 IC CA CB SG CD 1.53 109.58 179.99 100.10 1.81 IC CB SG CD CE 1.81 100.10 179.95 109.50 1.51 IC CB SG CD HD1 1.81 100.10 -60.05 109.42 1.09 IC CB SG CD HD2 1.81 100.10 59.93 109.49 1.09 IC SG CD CE OZ1 1.81 109.50 0.02 120.00 1.21 IC SG CD CE OZ2 1.81 109.50 179.95 120.00 1.34 IC CB N *CA C 0.00 0.00 120.00 0.00 0.00 IC CB N *CA HA 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 HB2 CA *CB HB1 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 HD2 SG *CD HD1 0.00 0.00 -120.00 0.00 0.00 IC OZ1 CD *CE OZ2 0.00 0.00 180.00 0.00 0.00