! Filename = w37_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Mon Mar 3 09:11:00 2008 for A. Nonymous ! Auto-generated by XPLO2D from file w37_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue W37 ! centre C3A ! atom C3A C2A C1A N1 C1B C2B C3B C4B C5B C6B \ O C3C C6C C4C C7C C8C N2C C1C C8P C4P \ C5C C1D C2D C3D C4D C5D C6D BR29 C1E ! fragment_all C3A C2A C1A N1 C1B C2B C3B C4B C5B C6B \ O C3C C6C C4C C7C C8C N2C C1C C8P C4P \ C5C C1D C2D C3D C4D C5D C6D BR29 C1E ! fragment_sc C3A C2A C1A N1 C1B C2B C3B C4B C5B C6B \ O C3C C6C C4C C7C C8C N2C C1C C8P C4P \ C5C C1D C2D C3D C4D C5D C6D BR29 C1E ! side-chain C3A C2A C1A N1 C1B C2B C3B C4B C5B C6B \ O C3C C6C C4C C7C C8C N2C C1C C8P C4P \ C5C C1D C2D C3D C4D C5D C6D BR29 C1E ! ! connectivity ! connect_all C3A C2A C1A N1 C1B C2B C3B C4B C5B C6B O C6C connect_all N1 C1E connect_all C3C C4C C4P C8P C8C C7C C6C C5C C4P connect_all C3C N2C C1C C8P connect_all C1C C1D C2D C3D C4D C5D C6D C1D connect_all C4D BR29 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 N1 C1A C2A C3A C3A torsion tor2 C1E N1 C1A C2A C3A C2A torsion tor3 C2B C1B N1 C1E C3A C2A C1A C1E torsion tor4 N2C C1C C1D C2D C2D C3D C4D C5D C6D BR29 ! ! bond lengths ! bond_distance C3A C2A 1.309 0.020 bond_distance C2A C1A 1.507 0.020 bond_distance C1A N1 1.469 0.020 bond_distance N1 C1B 1.469 0.020 bond_distance N1 C1E 1.470 0.020 bond_distance C1B C2B 1.530 0.020 bond_distance C2B C3B 1.529 0.020 bond_distance C3B C4B 1.530 0.020 bond_distance C4B C5B 1.530 0.020 bond_distance C5B C6B 1.530 0.020 bond_distance C6B O 1.430 0.020 bond_distance O C6C 1.358 0.020 bond_distance C3C C4C 1.363 0.020 bond_distance C3C N2C 1.324 0.020 bond_distance C6C C7C 1.398 0.020 bond_distance C6C C5C 1.368 0.020 bond_distance C4C C4P 1.408 0.020 bond_distance C7C C8C 1.362 0.020 bond_distance C8C C8P 1.402 0.020 bond_distance N2C C1C 1.322 0.020 bond_distance C1C C8P 1.414 0.020 bond_distance C1C C1D 1.480 0.020 bond_distance C8P C4P 1.418 0.020 bond_distance C4P C5C 1.400 0.020 bond_distance C1D C2D 1.396 0.020 bond_distance C1D C6D 1.394 0.020 bond_distance C2D C3D 1.378 0.020 bond_distance C3D C4D 1.384 0.020 bond_distance C4D C5D 1.385 0.020 bond_distance C4D BR29 1.891 0.020 bond_distance C5D C6D 1.380 0.020 ! ! bond angles ! bond_angle C3A C2A C1A 120.04 2.00 bond_angle C2A C1A N1 109.51 2.00 bond_angle C1A N1 C1B 106.76 2.00 bond_angle C1A N1 C1E 106.73 2.00 bond_angle C1B N1 C1E 106.67 2.00 bond_angle N1 C1B C2B 109.53 2.00 bond_angle C1B C2B C3B 109.47 2.00 bond_angle C2B C3B C4B 109.44 2.00 bond_angle C3B C4B C5B 109.45 2.00 bond_angle C4B C5B C6B 109.45 2.00 bond_angle C5B C6B O 109.47 2.00 bond_angle C6B O C6C 106.78 2.00 bond_angle C4C C3C N2C 122.03 2.00 bond_angle O C6C C7C 119.56 2.00 bond_angle O C6C C5C 119.51 2.00 bond_angle C7C C6C C5C 120.93 2.00 bond_angle C3C C4C C4P 118.86 2.00 bond_angle C6C C7C C8C 120.94 2.00 bond_angle C7C C8C C8P 119.59 2.00 bond_angle C3C N2C C1C 122.65 2.00 bond_angle N2C C1C C8P 119.67 2.00 bond_angle N2C C1C C1D 120.16 2.00 bond_angle C8P C1C C1D 120.17 2.00 bond_angle C8C C8P C1C 121.96 2.00 bond_angle C8C C8P C4P 119.53 2.00 bond_angle C1C C8P C4P 118.51 2.00 bond_angle C4C C4P C8P 118.28 2.00 bond_angle C4C C4P C5C 122.11 2.00 bond_angle C8P C4P C5C 119.61 2.00 bond_angle C6C C5C C4P 119.39 2.00 bond_angle C1C C1D C2D 120.14 2.00 bond_angle C1C C1D C6D 120.12 2.00 bond_angle C2D C1D C6D 119.74 2.00 bond_angle C1D C2D C3D 119.90 2.00 bond_angle C2D C3D C4D 120.16 2.00 bond_angle C3D C4D C5D 120.23 2.00 bond_angle C3D C4D BR29 119.91 2.00 bond_angle C5D C4D BR29 119.86 2.00 bond_angle C4D C5D C6D 120.12 2.00 bond_angle C1D C6D C5D 119.85 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_flexible C3A C2A C1A N1 120.00 20.00 ! 60/90/120 torsion - Actual value : 119.98 torsion_fixed C2A C1A N1 C1B 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_flexible C2A C1A N1 C1E 60.00 20.00 ! 60/90/120 torsion - Actual value : 66.18 torsion_fixed C1A N1 C1B C2B 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_flexible C1E N1 C1B C2B -60.00 20.00 ! 60/90/120 torsion - Actual value : -66.20 torsion_fixed N1 C1B C2B C3B 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C1B C2B C3B C4B 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed C2B C3B C4B C5B 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed C3B C4B C5B C6B 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed C4B C5B C6B O 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed C5B C6B O C6C 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C6B O C6C C7C 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed C6B O C6C C5C 180.00 2.00 ! TRANS torsion - Actual value : 179.77 torsion_fixed N2C C3C C4C C4P 0.00 2.00 ! CIS torsion - Actual value : 0.07 torsion_fixed C4C C3C N2C C1C 0.00 2.00 ! CIS torsion - Actual value : -0.11 torsion_fixed O C6C C7C C8C 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C5C C6C C7C C8C 0.00 2.00 ! CIS torsion - Actual value : 0.25 torsion_fixed O C6C C5C C4P 180.00 2.00 ! TRANS torsion - Actual value : 179.77 torsion_fixed C7C C6C C5C C4P 0.00 2.00 ! CIS torsion - Actual value : -0.47 torsion_fixed C3C C4C C4P C8P 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed C3C C4C C4P C5C 180.00 2.00 ! TRANS torsion - Actual value : -179.72 torsion_fixed C6C C7C C8C C8P 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed C7C C8C C8P C1C 180.00 2.00 ! TRANS torsion - Actual value : -179.94 torsion_fixed C7C C8C C8P C4P 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C3C N2C C1C C8P 0.00 2.00 ! CIS torsion - Actual value : 0.09 torsion_fixed C3C N2C C1C C1D 180.00 2.00 ! TRANS torsion - Actual value : -179.94 torsion_fixed N2C C1C C8P C8C 180.00 2.00 ! TRANS torsion - Actual value : 179.91 torsion_fixed N2C C1C C8P C4P 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed C1D C1C C8P C8C 0.00 2.00 ! CIS torsion - Actual value : -0.06 torsion_fixed C1D C1C C8P C4P 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_flexible N2C C1C C1D C2D -40.00 20.00 ! Descriptive torsion - Actual value : -39.95 torsion_flexible N2C C1C C1D C6D 140.00 20.00 ! Descriptive torsion - Actual value : 139.77 torsion_flexible C8P C1C C1D C2D 140.00 20.00 ! Descriptive torsion - Actual value : 140.02 torsion_flexible C8P C1C C1D C6D -40.00 20.00 ! Descriptive torsion - Actual value : -40.26 torsion_fixed C8C C8P C4P C4C 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_fixed C8C C8P C4P C5C 0.00 2.00 ! CIS torsion - Actual value : -0.23 torsion_fixed C1C C8P C4P C4C 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed C1C C8P C4P C5C 180.00 2.00 ! TRANS torsion - Actual value : 179.71 torsion_fixed C4C C4P C5C C6C 180.00 2.00 ! TRANS torsion - Actual value : -179.83 torsion_fixed C8P C4P C5C C6C 0.00 2.00 ! CIS torsion - Actual value : 0.46 torsion_fixed C1C C1D C2D C3D 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C6D C1D C2D C3D 0.00 2.00 ! CIS torsion - Actual value : 0.27 torsion_fixed C1C C1D C6D C5D 180.00 2.00 ! TRANS torsion - Actual value : 179.81 torsion_fixed C2D C1D C6D C5D 0.00 2.00 ! CIS torsion - Actual value : -0.47 torsion_fixed C1D C2D C3D C4D 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C2D C3D C4D C5D 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed C2D C3D C4D BR29 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C3D C4D C5D C6D 0.00 2.00 ! CIS torsion - Actual value : -0.16 torsion_fixed BR29 C4D C5D C6D 180.00 2.00 ! TRANS torsion - Actual value : 179.80 torsion_fixed C4D C5D C6D C1D 0.00 2.00 ! CIS torsion - Actual value : 0.42 ! ! improper torsion angles ! torsion_fixed N1 C1A C1B C1E 35.00 2.00 ! Actual value : 39.11 torsion_fixed C6C O C7C C5C 0.00 2.00 ! Actual value : -0.14 torsion_fixed C1C N2C C8P C1D 0.00 2.00 ! Actual value : -0.02 torsion_fixed C8P C8C C1C C4P 0.00 2.00 ! Actual value : -0.03 torsion_fixed C4P C4C C8P C5C 0.00 2.00 ! Actual value : 0.16 torsion_fixed C1D C1C C2D C6D 0.00 2.00 ! Actual value : -0.16 torsion_fixed C4D C3D C5D BR29 0.00 2.00 ! Actual value : 0.02 !