! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI HQA -0.00 ! 3-(8-hydroxyquinolin-3-yl)-l-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 0.16 ATOM HD1 HP 0.15 ATOM NE1 NPYD -0.6200 ATOM CZ1 CA 0.3100 GROUP ATOM CD2 CA -0.1150 ATOM HD2 HP 0.1150 GROUP ATOM CE2 CA 0.0000 GROUP ATOM CZ2 CA -0.1150 ATOM HZ2 HP 0.1150 GROUP ATOM CH1 CA 0.11 ATOM OH1 OH1 -0.54 ATOM HH1 H 0.43 GROUP ATOM CH2 CA -0.1150 ATOM HH2 HP 0.1150 GROUP ATOM CJ CA -0.1150 ATOM HJ 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 CG CD1 BOND HD1 CD1 BOND NE1 CD1 BOND CE2 CD2 BOND CG CD2 BOND HD2 CD2 BOND CZ1 CE2 BOND CZ2 CE2 BOND CJ CH1 BOND CZ1 CH1 BOND OH1 CH1 BOND CJ CH2 BOND CZ2 CH2 BOND HH2 CH2 BOND HJ CJ BOND NE1 CZ1 BOND HZ2 CZ2 BOND OH1 HH1 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 NE1 CZ1 1.39 121.82 -0.05 121.24 1.34 IC CG CD2 CE2 CZ2 1.37 118.10 -179.77 121.34 1.40 IC CD1 CG CD2 CE2 1.39 119.92 -0.59 118.10 1.41 IC CD1 CG CD2 HD2 1.39 119.92 179.99 120.98 1.08 IC CD1 CG CB HB1 1.39 120.08 -30.00 109.50 1.09 IC CD1 CG CB HB2 1.39 120.08 -150.03 109.47 1.09 IC CD1 NE1 CZ1 CH1 1.31 121.24 -179.98 121.04 1.41 IC NE1 CD1 CG CD2 1.31 121.82 0.33 119.92 1.37 IC NE1 CZ1 CH1 CJ 1.34 121.04 179.91 119.70 1.37 IC NE1 CZ1 CH1 OH1 1.34 121.04 0.07 120.17 1.36 IC CZ1 NE1 CD1 HD1 1.34 121.24 -180.00 119.09 1.08 IC CZ1 CH1 CJ CH2 1.41 119.70 0.15 120.95 1.39 IC CZ1 CH1 CJ HJ 1.41 119.70 179.95 119.62 1.08 IC CZ1 CH1 OH1 HH1 1.41 120.17 89.94 114.04 0.97 IC CZ1 CE2 CZ2 HZ2 1.42 119.71 -179.98 120.20 1.08 IC CH1 CJ CH2 HH2 1.37 120.95 179.92 119.57 1.08 IC CD1 CB *CG CD2 0.00 0.00 180.00 0.00 0.00 IC NE1 CG *CD1 HD1 0.00 0.00 180.00 0.00 0.00 IC CH1 NE1 *CZ1 CE2 0.00 0.00 180.00 0.00 0.00 IC CJ CZ1 *CH1 OH1 0.00 0.00 180.00 0.00 0.00 IC CH2 CH1 *CJ HJ 0.00 0.00 180.00 0.00 0.00 IC CD2 CZ1 *CE2 CZ2 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 CZ2 CJ *CH2 HH2 0.00 0.00 180.00 0.00 0.00 IC CH2 CE2 *CZ2 HZ2 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