! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI DHHK 1.00 ! (2s)-2,8-diaminooctanoic acid 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 CT2 -0.1800 ATOM HG2 HA 0.0900 ATOM HG1 HA 0.0900 GROUP ATOM CD CT2 -0.1800 ATOM HD1 HA 0.0900 ATOM HD2 HA 0.0900 GROUP ATOM CE CT2 -0.1800 ATOM HE2 HA 0.0900 ATOM HE1 HA 0.0900 GROUP ATOM CZ CT2 -0.1800 ATOM HZ1 HA 0.0900 ATOM HZ2 HA 0.0900 GROUP ATOM CH CT2 0.21 ATOM HH1 HA 0.0500 ATOM HH2 HA 0.0500 ATOM NJ NH3 -0.30 ATOM HJ1 HC 0.3300 ATOM HJ2 HC 0.3300 ATOM HJ3 HC 0.3300 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 CD BOND CE CD BOND HD1 CD BOND HD2 CD BOND CZ CE BOND HE2 CE BOND HE1 CE BOND HG2 CG BOND HG1 CG BOND CZ CH BOND NJ CH BOND HH1 CH BOND HH2 CH BOND HZ1 CZ BOND HZ2 CZ BOND NJ HJ1 BOND NJ HJ2 BOND NJ HJ3 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 N CA CB CG 1.46 109.51 -64.49 112.76 1.53 IC N CA CB HB1 1.46 109.51 55.99 108.64 1.09 IC N CA CB HB2 1.46 109.51 174.52 108.88 1.09 IC CA CB CG CD 1.53 112.76 -177.24 111.12 1.53 IC CA CB CG HG1 1.53 112.76 -56.94 109.05 1.09 IC CA CB CG HG2 1.53 112.76 62.27 109.18 1.09 IC CB CG CD CE 1.53 111.12 179.03 113.43 1.53 IC CB CG CD HD1 1.53 111.12 -60.46 108.47 1.09 IC CB CG CD HD2 1.53 111.12 57.76 108.79 1.09 IC CG CD CE CZ 1.53 113.43 177.43 115.86 1.53 IC CG CD CE HE1 1.53 113.43 -61.69 107.78 1.09 IC CG CD CE HE2 1.53 113.43 55.41 108.35 1.09 IC CD CE CZ CH 1.53 115.86 -176.32 113.32 1.53 IC CD CE CZ HZ1 1.53 115.86 -55.79 108.47 1.09 IC CD CE CZ HZ2 1.53 115.86 62.44 108.81 1.09 IC CE CZ CH NJ 1.53 113.32 -179.19 110.95 1.46 IC CE CZ CH HH1 1.53 113.32 -59.06 109.11 1.09 IC CE CZ CH HH2 1.53 113.32 60.28 109.27 1.09 IC CZ CH NJ HJ1 1.53 110.95 179.99 109.50 1.01 IC CZ CH NJ HJ2 1.53 110.95 59.96 109.46 1.01 IC CZ CH NJ HJ3 1.53 110.95 -59.97 109.41 1.01 IC CB N *CA C 0.00 0.00 -120 0.00 0.00 IC CG CA *CB HB1 0.00 0.00 120.00 0.00 0.00 IC CG CA *CB HB2 0.00 0.00 -120.00 0.00 0.00 IC CD CB *CG HG2 0.00 0.00 120.00 0.00 0.00 IC CD CB *CG HG1 0.00 0.00 -120.00 0.00 0.00 IC CE CG *CD HD1 0.00 0.00 120.00 0.00 0.00 IC CE CG *CD HD2 0.00 0.00 -120.00 0.00 0.00 IC CZ CD *CE HE2 0.00 0.00 120.00 0.00 0.00 IC CZ CD *CE HE1 0.00 0.00 -120.00 0.00 0.00 IC CH CE *CZ HZ1 0.00 0.00 120.00 0.00 0.00 IC CH CE *CZ HZ2 0.00 0.00 -120.00 0.00 0.00 IC NJ CZ *CH HH1 0.00 0.00 120.00 0.00 0.00 IC NJ CZ *CH HH2 0.00 0.00 -120.00 0.00 0.00 IC HJ1 CH *NJ HJ2 0.00 0.00 120.00 0.00 0.00 IC HJ1 CH *NJ HJ3 0.00 0.00 -120.00 0.00 0.00