! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI 2AG -0.00 ! 2-Allyl-glycine 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 CE1 -0.15 ATOM HG HE1 0.1500 ATOM CD CE2 -0.3000 ATOM HD1 HE2 0.1500 ATOM HD2 HE2 0.1500 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 CD CG BOND CB HB1 BOND CB HB2 BOND CG HG BOND CD HD1 BOND CD HD2 IMPR N -C CA HN C CA +N O IMPR CG HG CD CB IMPR CD HD1 HD2 CG 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 CA CB CG CD 1.56 111.79 117.11 124.28 1.34 IC CA CB CG HG 1.56 111.79 -62.88 117.88 1.08 IC C CA CB CG 1.44 115.53 175.28 111.79 1.46 IC C CA CB HB1 1.44 115.53 -64.41 108.89 1.09 IC C CA CB HB2 1.44 115.53 54.58 109.06 1.09 IC CB CG CD HD1 1.46 124.28 179.96 120.01 1.08 IC CB CG CD HD2 1.46 124.28 0.02 119.98 1.08 IC CB C *CA N 0.00 0.00 120.00 0.00 0.00 IC CB C *CA HA 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 CD CB *CG HG 0.00 0.00 180.00 0.00 0.00 IC HD1 CG *CD HD2 0.00 0.00 180.00 0.00 0.00