! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI THG2 -0.00 ! 2-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 C5A 0.0400 ATOM SG1 STHI -0.0800 ATOM CG2 C5B -0.1500 ATOM HG2 HP 0.1500 ATOM CD1 C5A -0.1100 ATOM HD1 HP 0.1500 ATOM CD2 C5B -0.1500 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 SG1 BOND CG2 CB BOND SG1 CD1 BOND CD2 CG2 BOND CD2 CD1 BOND CD1 HD1 BOND CG2 HG2 BOND CD2 HD2 IMPR N -C CA HN C CA +N O IMPR CG2 CB CD2 HG2 IMPR CD2 CG2 CD1 HD2 IMPR CD1 SG1 CD2 HD1 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 CG2 CD2 CD1 1.40 115.79 -0.43 115.15 1.40 IC CB CG2 CD2 HD2 1.40 115.79 179.59 122.40 1.08 IC CB SG1 CD1 CD2 1.76 95.94 1.09 106.94 1.40 IC CB SG1 CD1 HD1 1.76 95.94 -178.97 126.51 1.08 IC CD1 CD2 CG2 HG2 1.40 115.15 179.56 122.16 1.08 IC CD1 SG1 CB CG2 1.75 95.94 -1.30 106.17 1.40 IC CG2 CD2 CD1 SG1 1.41 115.15 -0.58 106.94 1.75 IC SG1 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 CD2 SG1 *CD1 HD1 0.00 0.00 180.00 0.00 0.00 IC CD1 CG2 *CD2 HD2 0.00 0.00 180.00 0.00 0.00