! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI QU32 0.00 ! 3-(2-Quinolyl)-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 ND2 NPYD -0.6200 ATOM CE2 CA 0.3100 GROUP ATOM CD1 CA -0.1150 ATOM HD1 HP 0.1150 GROUP ATOM CE1 CA -0.1150 ATOM HE1 HP 0.1150 GROUP ATOM CZ CA 0.0000 GROUP ATOM CH2 CA -0.1150 ATOM HH2 HP 0.1150 GROUP ATOM CH1 CA -0.1150 ATOM HH1 HP 0.1150 GROUP ATOM CJ2 CA -0.1150 ATOM HJ2 HP 0.1150 GROUP ATOM CJ1 CA -0.1150 ATOM HJ1 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 CE1 CD1 BOND CG CD1 BOND CZ CE1 BOND CH2 CE2 BOND CZ CE2 BOND ND2 CE2 BOND CJ1 CH1 BOND CZ CH1 BOND CJ2 CH2 BOND ND2 CG BOND CJ2 CJ1 BOND CB HB1 BOND CB HB2 BOND CD1 HD1 BOND CE1 HE1 BOND CJ1 HJ1 BOND CJ2 HJ2 BOND CH1 HH1 BOND CH2 HH2 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 CZ 1.39 120.77 0.03 119.78 1.40 IC CG CD1 CE1 HE1 1.39 120.77 -179.97 120.10 1.08 IC CG ND2 CE2 CH2 1.46 113.05 -176.79 114.37 1.39 IC CD1 CG ND2 CE2 1.39 122.82 0.18 113.05 1.46 IC CD1 CG CB HB1 1.39 120.56 -31.11 108.56 1.09 IC CD1 CG CB HB2 1.39 120.56 -149.44 108.88 1.09 IC CD1 CE1 CZ CH1 1.39 119.78 176.95 119.74 1.36 IC CE1 CD1 CG ND2 1.39 120.77 -0.14 122.82 1.46 IC CE1 CZ CH1 CJ1 1.40 119.74 179.38 119.73 1.40 IC CE1 CZ CH1 HH1 1.40 119.74 -0.63 120.12 1.08 IC CE2 CH2 CJ2 HJ2 1.39 117.77 176.01 120.00 1.08 IC CZ CE1 CD1 HD1 1.40 119.78 -179.93 119.61 1.08 IC CZ CE2 CH2 CJ2 1.39 121.98 4.31 117.77 1.41 IC CZ CE2 CH2 HH2 1.39 121.98 -175.70 121.10 1.08 IC CZ CH1 CJ1 HJ1 1.36 119.73 -176.08 119.98 1.08 IC CD1 ND2 *CG CB 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 CZ CD1 *CE1 HE1 0.00 0.00 180.00 0.00 0.00 IC CE2 CE1 *CZ CH1 0.00 0.00 180.00 0.00 0.00 IC CJ1 CZ *CH1 HH1 0.00 0.00 180.00 0.00 0.00 IC CJ2 CH1 *CJ1 HJ1 0.00 0.00 180.00 0.00 0.00 IC CZ ND2 *CE2 CH2 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 CH2 CJ1 *CJ2 HJ2 0.00 0.00 180.00 0.00 0.00 IC CJ2 CE2 *CH2 HH2 0.00 0.00 180.00 0.00 0.00