! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI DM2S 0.00 ! 3-{[(r)-methylsulfinyl]methyl}-l-valine GROUP ATOM N NH1 -0.4700 ATOM HN H 0.3100 ATOM CA CT1 0.0700 ATOM HA HB 0.0900 GROUP ATOM CB CT0 0.0000 GROUP ATOM CG1 CT3 -0.2700 ATOM HG13 HA 0.0900 ATOM HG11 HA 0.0900 ATOM HG12 HA 0.0900 GROUP ATOM CG2 CT3 -0.2700 ATOM HG21 HA 0.0900 ATOM HG22 HA 0.0900 ATOM HG23 HA 0.0900 GROUP ATOM CG CT2 0.0100 ATOM HG1 HA 0.0900 ATOM HG2 HA 0.0900 ATOM SD SO 0.12 ATOM OE O -0.5000 ATOM CE CT3 -0.0800 ATOM HE1 HA 0.0900 ATOM HE2 HA 0.0900 ATOM HE3 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 CG1 CB BOND CG2 CB BOND CG CB BOND SD CE BOND HE1 CE BOND HE2 CE BOND HE3 CE BOND SD CG BOND HG1 CG BOND HG2 CG BOND HG13 CG1 BOND HG11 CG1 BOND HG12 CG1 BOND HG21 CG2 BOND HG22 CG2 BOND HG23 CG2 BOND SD OE 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 -123.23 111.0900 1.5461 IC N C *CA HA 1.4592 114.4400 120.45 106.3900 1.0840 IC N CA CB CG1 1.47 109.52 59.98 109.48 1.53 IC N CA CB CG2 1.47 109.52 180.00 109.50 1.53 IC N CA CB CG 1.47 109.52 -60.01 109.47 1.53 IC CA CB CG1 HG11 1.53 109.48 60.01 109.48 1.09 IC CA CB CG1 HG12 1.53 109.48 -179.97 109.51 1.09 IC CA CB CG1 HG13 1.53 109.48 -59.98 109.52 1.09 IC CA CB CG2 HG21 1.53 109.50 59.95 109.45 1.09 IC CA CB CG2 HG22 1.53 109.50 179.98 109.47 1.09 IC CA CB CG2 HG23 1.53 109.50 -59.98 109.48 1.09 IC CA CB CG SD 1.53 109.47 179.99 109.50 1.81 IC CA CB CG HG1 1.53 109.47 -59.99 109.49 1.09 IC CA CB CG HG2 1.53 109.47 59.95 109.47 1.09 IC CB CG SD OE 1.53 109.50 -63.63 109.42 1.42 IC CB CG SD CE 1.53 109.50 -180.00 102.98 1.81 IC CG SD CE HE1 1.81 102.98 60.07 109.46 1.09 IC CG SD CE HE2 1.81 102.98 -180.00 109.45 1.09 IC CG SD CE HE3 1.81 102.98 -60.06 109.49 1.09 IC CB N *CA C 0.00 0.00 -120 0.00 0.00 IC CG CA *CB CG1 0.00 0.00 120.00 0.00 0.00 IC CG1 CA *CB CG2 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 IC OE CG *SD CE 0.00 0.00 180.00 0.00 0.00 IC HG13 CB *CG1 HG11 0.00 0.00 120.00 0.00 0.00 IC HG13 CB *CG1 HG12 0.00 0.00 -120.00 0.00 0.00 IC HG21 CB *CG2 HG22 0.00 0.00 120.00 0.00 0.00 IC HG21 CB *CG2 HG23 0.00 0.00 -120.00 0.00 0.00 IC HE1 SD *CE HE2 0.00 0.00 120.00 0.00 0.00 IC HE1 SD *CE HE3 0.00 0.00 -120.00 0.00 0.00