! Filename = brg_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 01:55:13 2008 for A. Nonymous ! Auto-generated by XPLO2D from file brg_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue BRG ! centre N9 ! atom N9 C4 N3 C2 N2 N1 C6 O6 C5 N7 \ C8 BR ! fragment_all N9 C4 N3 C2 N2 N1 C6 O6 C5 N7 \ C8 BR ! fragment_sc N9 C4 N3 C2 N2 N1 C6 O6 C5 N7 \ C8 BR ! side-chain N9 C4 N3 C2 N2 N1 C6 O6 C5 N7 \ C8 BR ! ! connectivity ! connect_all N9 C4 N3 C2 N2 connect_all N9 C8 N7 C5 C4 connect_all C2 N1 C6 O6 connect_all C6 C5 connect_all C8 BR ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! ! ! bond lengths ! bond_distance N9 C4 1.343 0.020 bond_distance N9 C8 1.307 0.020 bond_distance C4 N3 1.347 0.020 bond_distance C4 C5 1.398 0.020 bond_distance N3 C2 1.312 0.020 bond_distance C2 N2 1.374 0.020 bond_distance C2 N1 1.362 0.020 bond_distance N1 C6 1.352 0.020 bond_distance C6 O6 1.220 0.020 bond_distance C6 C5 1.404 0.020 bond_distance C5 N7 1.382 0.020 bond_distance N7 C8 1.349 0.020 bond_distance C8 BR 1.890 0.020 ! ! bond angles ! bond_angle C4 N9 C8 109.85 2.00 bond_angle N9 C4 N3 133.82 2.00 bond_angle N9 C4 C5 106.92 2.00 bond_angle N3 C4 C5 119.27 2.00 bond_angle C4 N3 C2 121.02 2.00 bond_angle N3 C2 N2 119.01 2.00 bond_angle N3 C2 N1 121.96 2.00 bond_angle N2 C2 N1 119.03 2.00 bond_angle C2 N1 C6 120.26 2.00 bond_angle N1 C6 O6 120.78 2.00 bond_angle N1 C6 C5 118.46 2.00 bond_angle O6 C6 C5 120.77 2.00 bond_angle C4 C5 C6 119.04 2.00 bond_angle C4 C5 N7 106.21 2.00 bond_angle C6 C5 N7 134.75 2.00 bond_angle C5 N7 C8 107.10 2.00 bond_angle N9 C8 N7 109.93 2.00 bond_angle N9 C8 BR 125.01 2.00 bond_angle N7 C8 BR 125.06 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed C8 N9 C4 N3 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C8 N9 C4 C5 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C4 N9 C8 N7 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C4 N9 C8 BR 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed N9 C4 N3 C2 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C5 C4 N3 C2 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed N9 C4 C5 C6 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed N9 C4 C5 N7 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed N3 C4 C5 C6 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed N3 C4 C5 N7 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C4 N3 C2 N2 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C4 N3 C2 N1 0.00 2.00 ! CIS torsion - Actual value : 0.20 torsion_fixed N3 C2 N1 C6 0.00 2.00 ! CIS torsion - Actual value : -0.40 torsion_fixed N2 C2 N1 C6 180.00 2.00 ! TRANS torsion - Actual value : 179.80 torsion_fixed C2 N1 C6 O6 180.00 2.00 ! TRANS torsion - Actual value : -179.75 torsion_fixed C2 N1 C6 C5 0.00 2.00 ! CIS torsion - Actual value : 0.39 torsion_fixed N1 C6 C5 C4 0.00 2.00 ! CIS torsion - Actual value : -0.19 torsion_fixed N1 C6 C5 N7 180.00 2.00 ! TRANS torsion - Actual value : 179.81 torsion_fixed O6 C6 C5 C4 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed O6 C6 C5 N7 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_fixed C4 C5 N7 C8 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C6 C5 N7 C8 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C5 N7 C8 N9 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C5 N7 C8 BR 180.00 2.00 ! TRANS torsion - Actual value : -180.00 ! ! improper torsion angles ! torsion_fixed C4 N9 N3 C5 0.00 2.00 ! Actual value : 0.00 torsion_fixed C2 N3 N2 N1 0.00 2.00 ! Actual value : 0.11 torsion_fixed C6 N1 O6 C5 0.00 2.00 ! Actual value : 0.08 torsion_fixed C5 C4 C6 N7 0.00 2.00 ! Actual value : 0.00 torsion_fixed C8 N9 N7 BR 0.00 2.00 ! Actual value : 0.00 !