! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI THG3 -0.00 ! 3-thienylglycine GROUP ATOM N NH1 -0.4700 ATOM HN H 0.3100 ATOM CA CT1 0.0700 ATOM HA HB 0.0900 GROUP ATOM CB C5B -0.00 ATOM CG1 C5A -0.1100 ATOM HG1 HP 0.1500 ATOM CG2 C5B -0.1500 ATOM HG2 HP 0.1500 ATOM SD1 STHI -0.0800 ATOM CD2 C5A -0.1100 ATOM HD2 HP 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 CB CG1 BOND CG2 CB BOND CG1 SD1 BOND CD2 CG2 BOND CD2 SD1 BOND CG1 HG1 BOND CG2 HG2 BOND CD2 HD2 IMPR N -C CA HN C CA +N O IMPR CG1 CB SD1 HG1 IMPR CG2 CB CD2 HG2 IMPR CD2 CG2 SD1 HD2 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 CB CG1 SD1 CD2 1.41 107.85 0.68 95.58 1.75 IC CB CG2 CD2 SD1 1.42 116.32 -0.54 106.76 1.75 IC CB CG2 CD2 HD2 1.42 116.32 179.49 126.57 1.08 IC CG1 CB CG2 HG2 1.41 113.49 -178.87 121.84 1.08 IC CG1 SD1 CD2 CG2 1.75 95.58 -0.10 106.76 1.40 IC CG2 CB CG1 HG1 1.42 113.49 178.85 126.04 1.08 IC CG1 CA *CB CG2 0.00 0.00 180.00 0.00 0.00 IC CD2 CB *CG2 HG2 0.00 0.00 180.00 0.00 0.00 IC C CB *CA N 0.00 0.00 120.00 0.00 0.00 IC C CB *CA HA 0.00 0.00 -120.00 0.00 0.00 IC SD1 CB *CG1 HG1 0.00 0.00 180.00 0.00 0.00 IC SD1 CG2 *CD2 HD2 0.00 0.00 180.00 0.00 0.00