! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI DBIU 0.00 ! 5-bromo-l-isoleucine GROUP ATOM N NH1 -0.4700 ATOM HN H 0.3100 ATOM CA CT1 0.0700 ATOM HA HB 0.0900 GROUP ATOM CB CT1 -0.0900 ATOM HB 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 CG1 CT2 -0.1800 ATOM HG12 HA 0.0900 ATOM HG11 HA 0.0900 GROUP ATOM CD CT2 0.0500 ATOM HD1 HA 0.0900 ATOM HD2 HA 0.0900 ATOM BR BR -0.2300 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 CD BR BOND CG2 CB BOND CG1 CB BOND HB CB BOND CG1 CD BOND HD1 CD BOND HD2 CD BOND HG12 CG1 BOND HG11 CG1 BOND HG21 CG2 BOND HG22 CG2 BOND HG23 CG2 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 CG2 1.47 109.50 -179.99 109.53 1.53 IC N CA CB CG1 1.47 109.50 -59.95 109.49 1.53 IC N CA CB HB 1.47 109.50 60.07 109.52 1.09 IC CA CB CG2 HG21 1.53 109.53 59.98 109.44 1.09 IC CA CB CG2 HG22 1.53 109.53 -179.98 109.58 1.09 IC CA CB CG2 HG23 1.53 109.53 -59.97 109.52 1.09 IC CA CB CG1 CD 1.53 109.49 174.99 109.56 1.53 IC CA CB CG1 HG11 1.53 109.49 -64.97 109.45 1.09 IC CA CB CG1 HG12 1.53 109.49 54.93 109.45 1.09 IC CB CG1 CD BR 1.53 109.56 -179.99 109.49 1.97 IC CB CG1 CD HD1 1.53 109.56 -59.98 109.38 1.09 IC CB CG1 CD HD2 1.53 109.56 59.90 109.45 1.09 IC CB N *CA C 0.00 0.00 -120 0.00 0.00 IC CG1 CA *CB CG2 0.00 0.00 120.00 0.00 0.00 IC CG2 CA *CB HB 0.00 0.00 -120.00 0.00 0.00 IC CD CB *CG1 HG12 0.00 0.00 120.00 0.00 0.00 IC CD CB *CG1 HG11 0.00 0.00 -120.00 0.00 0.00 IC BR CG1 *CD HD1 0.00 0.00 120.00 0.00 0.00 IC BR CG1 *CD HD2 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