! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI HTR 0.00 ! beta-hydroxytryptophane GROUP ATOM N NH1 -0.4700 ATOM HN H 0.3100 ATOM CA CT1 0.0700 ATOM HA HB 0.0900 GROUP ATOM CB CT1 0.1400 ATOM HB HA 0.0900 ATOM OH OH1 -0.6600 ATOM HH H 0.4300 GROUP ATOM CG CY -0.0300 ATOM CD1 CA 0.0350 ATOM HD1 HP 0.1150 ATOM CD2 CPT -0.0200 ATOM NE1 NY -0.6100 ATOM HE1 H 0.3800 ATOM CE2 CPT 0.1300 GROUP ATOM CE3 CA -0.1150 ATOM HE3 HP 0.1150 GROUP ATOM CZ2 CA -0.1150 ATOM HZ2 HP 0.1150 GROUP ATOM CZ3 CA -0.1150 ATOM HZ3 HP 0.1150 GROUP ATOM CH2 CA -0.1150 ATOM HH2 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 OH CB BOND CG CB BOND HB CB BOND HH OH BOND CD1 CG BOND CD2 CG BOND NE1 CD1 BOND HD1 CD1 BOND CE2 NE1 BOND HE1 NE1 BOND CZ2 CE2 BOND CD2 CE2 BOND CH2 CZ2 BOND HZ2 CZ2 BOND CZ3 CH2 BOND HH2 CH2 BOND CE3 CZ3 BOND HZ3 CZ3 BOND CD2 CE3 BOND HE3 CE3 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 CE2 1.34 109.92 -0.05 109.91 1.38 IC CG CD1 NE1 HE1 1.34 109.92 -179.87 124.97 0.97 IC CG CD2 CE2 NE1 1.47 106.11 0.30 107.11 1.38 IC CG CD2 CE2 CZ2 1.47 106.11 -179.87 119.39 1.39 IC CG CD2 CE3 CZ3 1.47 134.01 179.67 119.77 1.37 IC CG CD2 CE3 HE3 1.47 134.01 -0.62 120.08 1.08 IC CG CB OH HH 1.51 109.51 -59.97 106.87 0.97 IC CD1 CG CD2 CE3 1.34 106.95 -179.52 134.01 1.40 IC CD1 CG CB OH 1.34 126.53 29.92 109.51 1.43 IC CD1 CG CB HB 1.34 126.53 149.95 109.52 1.09 IC CD1 NE1 CE2 CD2 1.37 109.91 -0.17 107.11 1.41 IC NE1 CE2 CZ2 CH2 1.38 133.49 179.97 119.77 1.38 IC NE1 CE2 CZ2 HZ2 1.38 133.49 0.11 120.16 1.08 IC CE2 NE1 CD1 HD1 1.38 109.91 -179.94 125.12 1.08 IC CE2 CZ2 CH2 HH2 1.39 119.77 179.96 119.73 1.08 IC CZ2 CH2 CZ3 HZ3 1.38 120.71 179.92 119.80 1.08 IC CD2 CB *CG CD1 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 CE2 CD1 *NE1 HE1 0.00 0.00 180.00 0.00 0.00 IC CD2 NE1 *CE2 CZ2 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 CZ3 CZ2 *CH2 HH2 0.00 0.00 180.00 0.00 0.00 IC CE3 CH2 *CZ3 HZ3 0.00 0.00 180.00 0.00 0.00 IC CA CG *CB OH 0.00 0.00 120.00 0.00 0.00 IC CA CG *CB HB 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 N CB *CA HA 0.00 0.00 -120.00 0.00 0.00 IC CD2 CZ3 *CE3 HE3 0.00 0.00 180.00 0.00 0.00