! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI CIR 0.00 ! Citrulline 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 0.1200 ATOM HD1 HA 0.0900 ATOM HD2 HA 0.0900 ATOM NE NH1 -0.73 ATOM HE H 0.3700 ATOM CZ CC 0.6300 ATOM OH O -0.5700 GROUP ATOM NH NH2 -0.6200 ATOM HH1 H 0.300 ATOM HH2 H 0.3200 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 CB HB1 BOND HB2 CB BOND CG CB BOND CG HG2 BOND HG1 CG BOND CD CG BOND CD HD1 BOND HD2 CD BOND NE CD BOND NE HE BOND CZ NE BOND NH HH1 BOND NH CZ BOND OH CZ BOND HH2 NH IMPR N -C CA HN C CA +N O IMPR NE HE CZ CD IMPR CZ NH OH NE IMPR NH HH1 HH2 CZ 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 N CA CB CG 1.46 110.32 -68.57 112.49 1.52 IC N CA CB HB1 1.46 110.32 51.88 108.69 1.09 IC N CA CB HB2 1.46 110.32 170.51 108.98 1.09 IC CA CB CG CD 1.53 112.49 -179.89 108.14 1.53 IC CA CB CG HG1 1.53 112.49 -60.08 109.79 1.09 IC CA CB CG HG2 1.53 112.49 60.52 109.72 1.09 IC CB CG CD NE 1.52 108.14 -165.73 112.80 1.46 IC CB CG CD HD1 1.52 108.14 -45.23 108.62 1.09 IC CB CG CD HD2 1.52 108.14 73.25 108.91 1.09 IC CG CD NE CZ 1.53 112.80 -77.49 125.33 1.33 IC CG CD NE HE 1.53 112.80 102.48 117.33 1.01 IC CD NE CZ NH 1.46 125.33 3.67 118.60 1.34 IC CD NE CZ OH 1.46 125.33 -175.66 119.99 1.22 IC NE CZ NH HH1 1.33 118.60 0.31 120.02 1.01 IC NE CZ NH HH2 1.33 118.60 -179.66 120.00 1.01 IC CB N *CA C 0.00 0.00 120.00 0.00 0.00 IC CG CA *CB HB1 0.00 0.00 120.00 0.00 0.00 IC HB1 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 HG2 CB *CG HG1 0.00 0.00 -120.00 0.00 0.00 IC NE CG *CD HD1 0.00 0.00 120.00 0.00 0.00 IC HD1 CG *CD HD2 0.00 0.00 -120.00 0.00 0.00 IC CZ CD *NE HE 0.00 0.00 180.00 0.00 0.00 IC NH NE *CZ OH 0.00 0.00 180.00 0.00 0.00 IC HH1 CZ *NH HH2 0.00 0.00 180.00 0.00 0.00