! When using this topology, make sure you've included the required parameters ! (see http://swisssidechain.ch/MD/charmm.html) RESI TPO -1.00 ! phosphothreonine (charge: -1) 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 0.1900 ATOM HB HA 0.0900 ATOM OG1 OCC -0.55 ATOM P PO4 1.44 ATOM O1P OC -0.95 ATOM O2P OC -0.95 ATOM O3P OH1 -0.77 ATOM HOP3 H 0.50 GROUP ATOM CG2 CT3 -0.2700 ATOM HG21 HA 0.0900 ATOM HG22 HA 0.0900 ATOM HG23 HA 0.0900 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 CG2 CB BOND HB CB BOND OG1 CB BOND HG21 CG2 BOND HG22 CG2 BOND HG23 CG2 BOND O3P HOP3 BOND P O1P BOND P O2P BOND P O3P BOND P OG1 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 N CA CB CG2 1.47 109.45 -59.94 109.51 1.53 IC N CA CB OG1 1.47 109.45 60.09 109.44 1.43 IC N CA CB HB 1.47 109.45 -179.92 109.43 1.09 IC CA CB CG2 HG21 1.53 109.51 59.96 109.53 1.09 IC CA CB CG2 HG22 1.53 109.51 180.00 109.57 1.09 IC CA CB CG2 HG23 1.53 109.51 -60.00 109.54 1.09 IC CA CB OG1 P 1.53 109.44 119.98 106.75 1.61 IC CB OG1 P O1P 1.43 106.75 60.02 109.52 1.48 IC CB OG1 P O2P 1.43 106.75 179.96 109.43 1.61 IC CB OG1 P O3P 1.43 106.75 -60.03 109.51 1.61 IC OG1 P O3P HOP3 1.61 109.51 -59.98 106.80 0.97 IC CB N *CA C 0.00 0.00 120.00 0.00 0.00 IC OG1 CA *CB CG2 0.00 0.00 120.00 0.00 0.00 IC CG2 CA *CB HB 0.00 0.00 -120.00 0.00 0.00 IC O3P OG1 *P O1P 0.00 0.00 120.00 0.00 0.00 IC O1P OG1 *P O2P 0.00 0.00 -120.00 0.00 0.00 IC HG21 CB *CG2 HG22 0.00 0.00 120.00 0.00 0.00 IC HG21 CB *CG2 HG23 0.00 0.00 -120.00 0.00 0.00