! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI HCS 0.00 ! homocysteine 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 CT2 -0.1100 ATOM HG1 HA 0.0900 ATOM HG2 HA 0.0900 ATOM SD S -0.2300 ATOM HD HS 0.1600 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 SD CG BOND HG1 CG BOND HG2 CG BOND SD HD 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 N CA CB CG 1.47 109.52 -60.02 109.47 1.53 IC N CA CB HB1 1.47 109.52 59.93 109.44 1.09 IC N CA CB HB2 1.47 109.52 179.97 109.58 1.09 IC CA CB CG SD 1.53 109.47 179.96 109.53 1.81 IC CA CB CG HG1 1.53 109.47 -60.03 109.49 1.09 IC CA CB CG HG2 1.53 109.47 59.98 109.43 1.09 IC CB CG SD HD 1.53 109.53 -179.97 100.05 1.34 IC CB N *CA C 0.00 0.00 120.00 0.00 0.00 IC CG CA *CB HB1 0.00 0.00 120.00 0.00 0.00 IC CG CA *CB HB2 0.00 0.00 -120.00 0.00 0.00 IC SD CB *CG HG1 0.00 0.00 120.00 0.00 0.00 IC SD CB *CG HG2 0.00 0.00 -120.00 0.00 0.00