! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI LE1 0.00 ! Penicillamine 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 0.0700 ATOM SG3 S -0.2300 ATOM HG3 HS 0.1600 GROUP ATOM CG2 CT3 -0.2700 ATOM HG23 HA 0.0900 ATOM HG21 HA 0.0900 ATOM HG22 HA 0.0900 GROUP ATOM CG1 CT3 -0.2700 ATOM HG11 HA 0.0900 ATOM HG12 HA 0.0900 ATOM HG13 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 CB CG2 BOND HG23 CG2 BOND HG21 CG2 BOND HG22 CG2 BOND CB CG1 BOND HG11 CG1 BOND HG12 CG1 BOND HG13 CG1 BOND SG3 CB BOND SG3 HG3 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 C CA CB CG1 1.51 109.48 -59.99 109.48 1.53 IC C CA CB CG2 1.51 109.48 60.01 109.47 1.53 IC C CA CB SG3 1.51 109.48 -179.95 109.51 1.81 IC CA CB CG1 HG11 1.53 109.48 59.97 109.48 1.09 IC CA CB CG1 HG12 1.53 109.48 179.95 109.52 1.09 IC CA CB CG1 HG13 1.53 109.48 -60.02 109.48 1.09 IC CA CB CG2 HG21 1.53 109.47 60.04 109.44 1.09 IC CA CB CG2 HG22 1.53 109.47 -179.99 109.50 1.09 IC CA CB CG2 HG23 1.53 109.47 -59.97 109.45 1.09 IC CA CB SG3 HG3 1.53 109.51 -179.98 103.02 1.34 IC CB C *CA N 0.00 0.00 120.00 0.00 0.00 IC SG3 CA *CB CG2 0.00 0.00 120.00 0.00 0.00 IC CG2 CA *CB CG1 0.00 0.00 -120.00 0.00 0.00 IC HG11 CB *CG1 HG12 0.00 0.00 120.00 0.00 0.00 IC HG11 CB *CG1 HG13 0.00 0.00 -120.00 0.00 0.00 IC HG23 CB *CG2 HG21 0.00 0.00 120.00 0.00 0.00 IC HG23 CB *CG2 HG22 0.00 0.00 -120.00 0.00 0.00