! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI DY232 -0.00 ! 3-(2-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 0.3100 ATOM ND1 NPYD -0.6200 ATOM CE1 CA 0.160 ATOM HE1 HP 0.150 GROUP ATOM CD2 CA -0.1150 ATOM HD2 HP 0.1150 GROUP ATOM CE2 CA -0.1150 ATOM HE2 HP 0.1150 GROUP GROUP ATOM CZ CA -0.1150 ATOM HZ HP 0.1150 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 HB1 CB BOND HB2 CB BOND CE2 CD2 BOND CG CD2 BOND HD2 CD2 BOND CZ CE1 BOND HE1 CE1 BOND ND1 CE1 BOND CZ CE2 BOND HE2 CE2 BOND ND1 CG BOND HZ CZ 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 -123.23 111.0900 1.5461 IC N C *CA HA 1.4592 114.4400 120.45 106.3900 1.0840 IC CG ND1 CE1 CZ 1.40 120.75 0.02 119.81 1.40 IC CG ND1 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 ND1 CG CD2 CE2 1.40 118.80 0.19 120.97 1.39 IC ND1 CG CD2 HD2 1.40 118.80 -179.79 119.52 1.08 IC ND1 CG CB HB1 1.40 120.56 35.55 108.33 1.09 IC ND1 CG CB HB2 1.40 120.56 153.51 108.72 1.09 IC ND1 CE1 CZ HZ 1.39 119.81 179.97 119.99 1.08 IC CD2 CG ND1 CE1 1.40 118.80 -0.12 120.75 1.39 IC CD2 CB *CG ND1 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 CZ ND1 *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 CZ CD2 *CE2 HE2 0.00 0.00 180.00 0.00 0.00 IC CE2 CE1 *CZ HZ 0.00 0.00 180.00 0.00 0.00