! Filename = cp6_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 08:34:35 2008 for A. Nonymous ! Auto-generated by XPLO2D from file cp6_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue CP6 ! centre N1 ! atom N1 C2 C3 C4 C5 N6 C7 C8 C9 C10 \ C11 C12 N13 N14 C15 C16 CL1 ! fragment_all N1 C2 C3 C4 C5 N6 C7 C8 C9 C10 \ C11 C12 N13 N14 C15 C16 CL1 ! fragment_sc N1 C2 C3 C4 C5 N6 C7 C8 C9 C10 \ C11 C12 N13 N14 C15 C16 CL1 ! side-chain N1 C2 C3 C4 C5 N6 C7 C8 C9 C10 \ C11 C12 N13 N14 C15 C16 CL1 ! ! connectivity ! connect_all N1 C2 N6 C5 C4 C3 N1 connect_all C2 N14 connect_all C3 N13 connect_all C4 C7 C8 C9 C10 C11 C12 C7 connect_all C5 C15 C16 connect_all C10 CL1 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C3 C4 C7 C8 C8 C9 C10 C11 C12 CL1 torsion tor2 C4 C5 C15 C16 C16 ! ! bond lengths ! bond_distance N1 C2 1.325 0.020 bond_distance N1 C3 1.327 0.020 bond_distance C2 N6 1.324 0.020 bond_distance C2 N14 1.383 0.020 bond_distance C3 C4 1.408 0.020 bond_distance C3 N13 1.384 0.020 bond_distance C4 C5 1.392 0.020 bond_distance C4 C7 1.481 0.020 bond_distance C5 N6 1.324 0.020 bond_distance C5 C15 1.507 0.020 bond_distance C7 C8 1.393 0.020 bond_distance C7 C12 1.394 0.020 bond_distance C8 C9 1.380 0.020 bond_distance C9 C10 1.383 0.020 bond_distance C10 C11 1.384 0.020 bond_distance C10 CL1 1.735 0.020 bond_distance C11 C12 1.380 0.020 bond_distance C15 C16 1.529 0.020 ! ! bond angles ! bond_angle C2 N1 C3 120.73 2.00 bond_angle N1 C2 N6 121.92 2.00 bond_angle N1 C2 N14 119.02 2.00 bond_angle N6 C2 N14 119.06 2.00 bond_angle N1 C3 C4 118.90 2.00 bond_angle N1 C3 N13 120.58 2.00 bond_angle C4 C3 N13 120.52 2.00 bond_angle C3 C4 C5 118.21 2.00 bond_angle C3 C4 C7 120.90 2.00 bond_angle C5 C4 C7 120.89 2.00 bond_angle C4 C5 N6 119.14 2.00 bond_angle C4 C5 C15 120.44 2.00 bond_angle N6 C5 C15 120.41 2.00 bond_angle C2 N6 C5 121.10 2.00 bond_angle C4 C7 C8 120.15 2.00 bond_angle C4 C7 C12 120.11 2.00 bond_angle C8 C7 C12 119.73 2.00 bond_angle C7 C8 C9 119.92 2.00 bond_angle C8 C9 C10 120.14 2.00 bond_angle C9 C10 C11 120.21 2.00 bond_angle C9 C10 CL1 119.94 2.00 bond_angle C11 C10 CL1 119.85 2.00 bond_angle C10 C11 C12 120.14 2.00 bond_angle C7 C12 C11 119.86 2.00 bond_angle C5 C15 C16 109.46 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed C3 N1 C2 N6 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_fixed C3 N1 C2 N14 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C2 N1 C3 C4 0.00 2.00 ! CIS torsion - Actual value : -0.24 torsion_fixed C2 N1 C3 N13 180.00 2.00 ! TRANS torsion - Actual value : -179.93 torsion_fixed N1 C2 N6 C5 0.00 2.00 ! CIS torsion - Actual value : 0.04 torsion_fixed N14 C2 N6 C5 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed N1 C3 C4 C5 0.00 2.00 ! CIS torsion - Actual value : 0.52 torsion_fixed N1 C3 C4 C7 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed N13 C3 C4 C5 180.00 2.00 ! TRANS torsion - Actual value : -179.79 torsion_fixed N13 C3 C4 C7 0.00 2.00 ! CIS torsion - Actual value : -0.29 torsion_fixed C3 C4 C5 N6 0.00 2.00 ! CIS torsion - Actual value : -0.53 torsion_fixed C3 C4 C5 C15 180.00 2.00 ! TRANS torsion - Actual value : 179.76 torsion_fixed C7 C4 C5 N6 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed C7 C4 C5 C15 0.00 2.00 ! CIS torsion - Actual value : 0.26 torsion_flexible C3 C4 C7 C8 60.00 20.00 ! 60/90/120 torsion - Actual value : 68.64 torsion_flexible C3 C4 C7 C12 -120.00 20.00 ! 60/90/120 torsion - Actual value : -111.56 torsion_flexible C5 C4 C7 C8 -120.00 20.00 ! 60/90/120 torsion - Actual value : -111.87 torsion_flexible C5 C4 C7 C12 60.00 20.00 ! 60/90/120 torsion - Actual value : 67.93 torsion_fixed C4 C5 N6 C2 0.00 2.00 ! CIS torsion - Actual value : 0.26 torsion_fixed C15 C5 N6 C2 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_flexible C4 C5 C15 C16 90.00 20.00 ! 60/90/120 torsion - Actual value : 93.05 torsion_flexible N6 C5 C15 C16 -90.00 20.00 ! 60/90/120 torsion - Actual value : -86.65 torsion_fixed C4 C7 C8 C9 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C12 C7 C8 C9 0.00 2.00 ! CIS torsion - Actual value : 0.18 torsion_fixed C4 C7 C12 C11 180.00 2.00 ! TRANS torsion - Actual value : 179.78 torsion_fixed C8 C7 C12 C11 0.00 2.00 ! CIS torsion - Actual value : -0.42 torsion_fixed C7 C8 C9 C10 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C8 C9 C10 C11 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_fixed C8 C9 C10 CL1 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C9 C10 C11 C12 0.00 2.00 ! CIS torsion - Actual value : -0.29 torsion_fixed CL1 C10 C11 C12 180.00 2.00 ! TRANS torsion - Actual value : 179.74 torsion_fixed C10 C11 C12 C7 0.00 2.00 ! CIS torsion - Actual value : 0.47 ! ! improper torsion angles ! torsion_fixed C2 N1 N6 N14 0.00 2.00 ! Actual value : 0.02 torsion_fixed C3 N1 C4 N13 0.00 2.00 ! Actual value : 0.18 torsion_fixed C4 C3 C5 C7 0.00 2.00 ! Actual value : -0.29 torsion_fixed C5 C4 N6 C15 0.00 2.00 ! Actual value : 0.17 torsion_fixed C7 C4 C8 C12 0.00 2.00 ! Actual value : -0.12 torsion_fixed C10 C9 C11 CL1 0.00 2.00 ! Actual value : -0.02 !