! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI PYR4 0.00 ! 3-(4-Pyridyl)-alanine 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 CA 0.0000 GROUP ATOM CD1 CA -0.1150 ATOM HD1 HP 0.1150 GROUP ATOM CD2 CA -0.1150 ATOM HD2 HP 0.1150 GROUP ATOM CE1 CA 0.16 ATOM HE1 HP 0.15 ATOM CE2 CA 0.16 ATOM HE2 HP 0.15 ATOM NZ NPYD -0.62 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 CE1 CD1 BOND CG CD1 BOND CE2 CD2 BOND CG CD2 BOND NZ CE1 BOND NZ CE2 BOND CB HB1 BOND CB HB2 BOND CD1 HD1 BOND CD2 HD2 BOND CE1 HE1 BOND CE2 HE2 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 CG CD1 CE1 NZ 1.40 120.75 0.02 119.81 1.40 IC CG CD1 CE1 HE1 1.40 120.75 -180.00 120.11 1.08 IC CG CD2 CE2 HE2 1.40 120.97 179.83 120.17 1.08 IC CD1 CG CD2 CE2 1.40 118.80 0.19 120.97 1.39 IC CD1 CG CD2 HD2 1.40 118.80 -179.79 119.52 1.08 IC CD1 CG CB HB1 1.40 120.56 154.27 108.33 1.09 IC CD1 CG CB HB2 1.40 120.56 36.29 108.73 1.09 IC CD2 CG CD1 CE1 1.40 118.80 -0.12 120.75 1.39 IC CD2 CG CD1 HD1 1.40 118.80 179.88 119.63 1.08 IC CD2 CB *CG CD1 0.00 0.00 180.00 0.00 0.00 IC CE1 CG *CD1 HD1 0.00 0.00 180.00 0.00 0.00 IC CE2 CG *CD2 HD2 0.00 0.00 180.00 0.00 0.00 IC NZ CD1 *CE1 HE1 0.00 0.00 180.00 0.00 0.00 IC CA CG *CB HB1 0.00 0.00 120.00 0.00 0.00 IC CA CG *CB HB2 0.00 0.00 -120.00 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 NZ CD2 *CE2 HE2 0.00 0.00 180.00 0.00 0.00