! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI DILE 0.00 ! Diethylalanine 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 CG1 CT2 -0.1800 ATOM HG11 HA 0.0900 ATOM HG12 HA 0.0900 GROUP ATOM CG2 CT2 -0.1800 ATOM HG21 HA 0.0900 ATOM HG22 HA 0.0900 GROUP ATOM CD1 CT3 -0.2700 ATOM HD11 HA 0.0900 ATOM HD12 HA 0.0900 ATOM HD13 HA 0.0900 GROUP ATOM CD2 CT3 -0.2700 ATOM HD21 HA 0.0900 ATOM HD22 HA 0.0900 ATOM HD23 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 HB CB BOND CG1 CD1 BOND HD11 CD1 BOND HD12 CD1 BOND HD13 CD1 BOND CG2 CD2 BOND HD21 CD2 BOND HD22 CD2 BOND HD23 CD2 BOND HG11 CG1 BOND HG12 CG1 BOND HG21 CG2 BOND HG22 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 123.2300 111.0900 1.5461 IC N C *CA HA 1.4592 114.4400 -120.4500 106.3900 1.0840 IC N CA CB CG1 1.47 109.45 -60.02 109.14 1.54 IC N CA CB CG2 1.47 109.45 -179.93 109.22 1.54 IC N CA CB HB 1.47 109.45 59.98 109.90 1.09 IC CA CB CG1 CD1 1.54 109.14 178.05 109.17 1.54 IC CA CB CG1 HG11 1.54 109.14 58.15 109.60 1.09 IC CA CB CG1 HG12 1.54 109.14 -62.11 109.68 1.09 IC CA CB CG2 CD2 1.54 109.22 66.62 109.65 1.54 IC CA CB CG2 HG21 1.54 109.22 -173.40 109.22 1.09 IC CA CB CG2 HG22 1.54 109.22 -53.51 109.55 1.09 IC CB CG1 CD1 HD13 1.54 109.17 101.36 109.53 1.09 IC CB CG1 CD1 HD11 1.54 109.17 -18.73 109.46 1.09 IC CB CG1 CD1 HD12 1.54 109.17 -138.60 109.44 1.09 IC CB CG2 CD2 HD21 1.54 109.65 -63.18 109.51 1.09 IC CB CG2 CD2 HD22 1.54 109.65 176.78 109.47 1.09 IC CB CG2 CD2 HD23 1.54 109.65 56.82 109.45 1.09 IC CB N *CA C 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 CG1 CA *CB HB 0.00 0.00 -120.00 0.00 0.00 IC CD1 CB *CG1 HG11 0.00 0.00 120.00 0.00 0.00 IC CD1 CB *CG1 HG12 0.00 0.00 -120.00 0.00 0.00 IC CD2 CB *CG2 HG21 0.00 0.00 120.00 0.00 0.00 IC CD2 CB *CG2 HG22 0.00 0.00 -120.00 0.00 0.00 IC HD11 CG1 *CD1 HD12 0.00 0.00 120.00 0.00 0.00 IC HD11 CG1 *CD1 HD13 0.00 0.00 -120.00 0.00 0.00 IC HD21 CG2 *CD2 HD22 0.00 0.00 120.00 0.00 0.00 IC HD21 CG2 *CD2 HD23 0.00 0.00 -120.00 0.00 0.00