! Filename = wai_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Mon Mar 3 09:22:45 2008 for A. Nonymous ! Auto-generated by XPLO2D from file wai_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue WAI ! centre C1 ! atom C1 C2 C3 N4 C5 C6 C7 C8 C9 N10 \ C11 N12 N13 C14 C15 C16 C17 C18 C19 C20 \ CL24 N34 C35 C36 N37 C38 C39 C48 C49 N52 ! fragment_all C1 C2 C3 N4 C5 C6 C7 C8 C9 N10 \ C11 N12 N13 C14 C15 C16 C17 C18 C19 C20 \ CL24 N34 C35 C36 N37 C38 C39 C48 C49 N52 ! fragment_sc C1 C2 C3 N4 C5 C6 C7 C8 C9 N10 \ C11 N12 N13 C14 C15 C16 C17 C18 C19 C20 \ CL24 N34 C35 C36 N37 C38 C39 C48 C49 N52 ! side-chain C1 C2 C3 N4 C5 C6 C7 C8 C9 N10 \ C11 N12 N13 C14 C15 C16 C17 C18 C19 C20 \ CL24 N34 C35 C36 N37 C38 C39 C48 C49 N52 ! ! connectivity ! connect_all C1 C2 C3 N4 C5 C6 C1 C7 C8 C9 N10 C11 connect_all C3 N34 C35 C36 N37 C38 C39 N34 connect_all C7 N12 C11 N13 C14 C15 C16 C17 C18 C19 C14 connect_all C16 CL24 connect_all C17 C20 connect_all N37 C48 C49 N52 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C2 C1 C7 C8 C8 C9 N10 C11 N12 N13 C14 C15 C16 C17 \ C18 C19 C20 CL24 torsion tor2 C2 C3 N34 C35 C35 C36 N37 C38 C39 C48 C49 N52 torsion tor3 C8 C7 C1 C2 C2 C3 N4 C5 C6 N34 C35 C36 N37 C38 C39 \ C48 C49 N52 torsion tor4 C11 N13 C14 C15 C15 C16 C17 C18 C19 C20 CL24 torsion tor5 C36 N37 C48 C49 C49 N52 ! ! bond lengths ! bond_distance C1 C2 1.394 0.020 bond_distance C1 C6 1.399 0.020 bond_distance C1 C7 1.483 0.020 bond_distance C2 C3 1.390 0.020 bond_distance C3 N4 1.324 0.020 bond_distance C3 N34 1.390 0.020 bond_distance N4 C5 1.320 0.020 bond_distance C5 C6 1.379 0.020 bond_distance C7 C8 1.396 0.020 bond_distance C7 N12 1.331 0.020 bond_distance C8 C9 1.384 0.020 bond_distance C9 N10 1.322 0.020 bond_distance N10 C11 1.326 0.020 bond_distance C11 N12 1.323 0.020 bond_distance C11 N13 1.384 0.020 bond_distance N13 C14 1.398 0.020 bond_distance C14 C15 1.389 0.020 bond_distance C14 C19 1.388 0.020 bond_distance C15 C16 1.382 0.020 bond_distance C16 C17 1.384 0.020 bond_distance C16 CL24 1.736 0.020 bond_distance C17 C18 1.383 0.020 bond_distance C17 C20 1.507 0.020 bond_distance C18 C19 1.381 0.020 bond_distance N34 C35 1.467 0.020 bond_distance N34 C39 1.468 0.020 bond_distance C35 C36 1.529 0.020 bond_distance C36 N37 1.468 0.020 bond_distance N37 C38 1.468 0.020 bond_distance N37 C48 1.469 0.020 bond_distance C38 C39 1.529 0.020 bond_distance C48 C49 1.529 0.020 bond_distance C49 N52 1.468 0.020 ! ! bond angles ! bond_angle C2 C1 C6 118.26 2.00 bond_angle C2 C1 C7 120.86 2.00 bond_angle C6 C1 C7 120.89 2.00 bond_angle C1 C2 C3 119.00 2.00 bond_angle C2 C3 N4 120.67 2.00 bond_angle C2 C3 N34 119.69 2.00 bond_angle N4 C3 N34 119.64 2.00 bond_angle C3 N4 C5 121.91 2.00 bond_angle N4 C5 C6 120.98 2.00 bond_angle C1 C6 C5 119.17 2.00 bond_angle C1 C7 C8 120.50 2.00 bond_angle C1 C7 N12 120.56 2.00 bond_angle C8 C7 N12 118.94 2.00 bond_angle C7 C8 C9 118.43 2.00 bond_angle C8 C9 N10 119.32 2.00 bond_angle C9 N10 C11 120.98 2.00 bond_angle N10 C11 N12 121.64 2.00 bond_angle N10 C11 N13 119.14 2.00 bond_angle N12 C11 N13 119.23 2.00 bond_angle C7 N12 C11 120.69 2.00 bond_angle C11 N13 C14 120.04 2.00 bond_angle N13 C14 C15 120.08 2.00 bond_angle N13 C14 C19 120.08 2.00 bond_angle C15 C14 C19 119.84 2.00 bond_angle C14 C15 C16 119.94 2.00 bond_angle C15 C16 C17 120.06 2.00 bond_angle C15 C16 CL24 120.02 2.00 bond_angle C17 C16 CL24 119.91 2.00 bond_angle C16 C17 C18 120.11 2.00 bond_angle C16 C17 C20 119.96 2.00 bond_angle C18 C17 C20 119.94 2.00 bond_angle C17 C18 C19 120.09 2.00 bond_angle C14 C19 C18 119.96 2.00 bond_angle C3 N34 C35 106.68 2.00 bond_angle C3 N34 C39 106.69 2.00 bond_angle C35 N34 C39 106.90 2.00 bond_angle N34 C35 C36 109.63 2.00 bond_angle C35 C36 N37 109.65 2.00 bond_angle C36 N37 C38 106.86 2.00 bond_angle C36 N37 C48 106.68 2.00 bond_angle C38 N37 C48 106.70 2.00 bond_angle N37 C38 C39 109.62 2.00 bond_angle N34 C39 C38 109.65 2.00 bond_angle N37 C48 C49 109.55 2.00 bond_angle C48 C49 N52 109.55 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed C6 C1 C2 C3 0.00 2.00 ! CIS torsion - Actual value : -0.44 torsion_fixed C7 C1 C2 C3 180.00 2.00 ! TRANS torsion - Actual value : 179.78 torsion_fixed C2 C1 C6 C5 0.00 2.00 ! CIS torsion - Actual value : 0.20 torsion_fixed C7 C1 C6 C5 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_flexible C2 C1 C7 C8 -140.00 20.00 ! Descriptive torsion - Actual value : -140.27 torsion_flexible C2 C1 C7 N12 40.00 20.00 ! Descriptive torsion - Actual value : 39.99 torsion_flexible C6 C1 C7 C8 40.00 20.00 ! Descriptive torsion - Actual value : 39.96 torsion_flexible C6 C1 C7 N12 -140.00 20.00 ! Descriptive torsion - Actual value : -139.78 torsion_fixed C1 C2 C3 N4 0.00 2.00 ! CIS torsion - Actual value : 0.47 torsion_fixed C1 C2 C3 N34 180.00 2.00 ! TRANS torsion - Actual value : -179.81 torsion_fixed C2 C3 N4 C5 0.00 2.00 ! CIS torsion - Actual value : -0.24 torsion_fixed N34 C3 N4 C5 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_flexible C2 C3 N34 C35 60.00 20.00 ! 60/90/120 torsion - Actual value : 66.27 torsion_fixed C2 C3 N34 C39 180.00 2.00 ! TRANS torsion - Actual value : -179.74 torsion_flexible N4 C3 N34 C35 -120.00 20.00 ! 60/90/120 torsion - Actual value : -114.00 torsion_fixed N4 C3 N34 C39 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed C3 N4 C5 C6 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed N4 C5 C6 C1 0.00 2.00 ! CIS torsion - Actual value : 0.03 torsion_fixed C1 C7 C8 C9 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed N12 C7 C8 C9 0.00 2.00 ! CIS torsion - Actual value : -0.23 torsion_fixed C1 C7 N12 C11 180.00 2.00 ! TRANS torsion - Actual value : -179.80 torsion_fixed C8 C7 N12 C11 0.00 2.00 ! CIS torsion - Actual value : 0.45 torsion_fixed C7 C8 C9 N10 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed C8 C9 N10 C11 0.00 2.00 ! CIS torsion - Actual value : 0.03 torsion_fixed C9 N10 C11 N12 0.00 2.00 ! CIS torsion - Actual value : 0.20 torsion_fixed C9 N10 C11 N13 180.00 2.00 ! TRANS torsion - Actual value : 179.94 torsion_fixed N10 C11 N12 C7 0.00 2.00 ! CIS torsion - Actual value : -0.45 torsion_fixed N13 C11 N12 C7 180.00 2.00 ! TRANS torsion - Actual value : 179.81 torsion_fixed N10 C11 N13 C14 0.00 2.00 ! CIS torsion - Actual value : 5.56 torsion_fixed N12 C11 N13 C14 180.00 2.00 ! TRANS torsion - Actual value : -174.70 torsion_flexible C11 N13 C14 C15 -146.00 20.00 ! Descriptive torsion - Actual value : -146.36 torsion_flexible C11 N13 C14 C19 34.00 20.00 ! Descriptive torsion - Actual value : 33.64 torsion_fixed N13 C14 C15 C16 180.00 2.00 ! TRANS torsion - Actual value : 179.70 torsion_fixed C19 C14 C15 C16 0.00 2.00 ! CIS torsion - Actual value : -0.30 torsion_fixed N13 C14 C19 C18 180.00 2.00 ! TRANS torsion - Actual value : -179.92 torsion_fixed C15 C14 C19 C18 0.00 2.00 ! CIS torsion - Actual value : 0.08 torsion_fixed C14 C15 C16 C17 0.00 2.00 ! CIS torsion - Actual value : 0.53 torsion_fixed C14 C15 C16 CL24 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C15 C16 C17 C18 0.00 2.00 ! CIS torsion - Actual value : -0.54 torsion_fixed C15 C16 C17 C20 180.00 2.00 ! TRANS torsion - Actual value : 179.74 torsion_fixed CL24 C16 C17 C18 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed CL24 C16 C17 C20 0.00 2.00 ! CIS torsion - Actual value : 0.24 torsion_fixed C16 C17 C18 C19 0.00 2.00 ! CIS torsion - Actual value : 0.31 torsion_fixed C20 C17 C18 C19 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed C17 C18 C19 C14 0.00 2.00 ! CIS torsion - Actual value : -0.08 torsion_fixed C3 N34 C35 C36 180.00 2.00 ! TRANS torsion - Actual value : 175.06 torsion_flexible C39 N34 C35 C36 60.00 20.00 ! 60/90/120 torsion - Actual value : 61.21 torsion_fixed C3 N34 C39 C38 180.00 2.00 ! TRANS torsion - Actual value : -175.06 torsion_flexible C35 N34 C39 C38 -60.00 20.00 ! 60/90/120 torsion - Actual value : -61.22 torsion_flexible N34 C35 C36 N37 -60.00 20.00 ! 60/90/120 torsion - Actual value : -62.97 torsion_flexible C35 C36 N37 C38 60.00 20.00 ! 60/90/120 torsion - Actual value : 61.26 torsion_fixed C35 C36 N37 C48 180.00 2.00 ! TRANS torsion - Actual value : 175.11 torsion_flexible C36 N37 C38 C39 -60.00 20.00 ! 60/90/120 torsion - Actual value : -61.24 torsion_fixed C48 N37 C38 C39 180.00 2.00 ! TRANS torsion - Actual value : -175.07 torsion_flexible C36 N37 C48 C49 60.00 20.00 ! 60/90/120 torsion - Actual value : 66.03 torsion_fixed C38 N37 C48 C49 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_flexible N37 C38 C39 N34 60.00 20.00 ! 60/90/120 torsion - Actual value : 62.94 torsion_fixed N37 C48 C49 N52 180.00 2.00 ! TRANS torsion - Actual value : -179.97 ! ! improper torsion angles ! torsion_fixed C1 C2 C6 C7 0.00 2.00 ! Actual value : 0.13 torsion_fixed C3 C2 N4 N34 0.00 2.00 ! Actual value : -0.16 torsion_fixed C7 C1 C8 N12 0.00 2.00 ! Actual value : 0.15 torsion_fixed C11 N10 N12 N13 0.00 2.00 ! Actual value : -0.15 torsion_fixed C14 N13 C15 C19 0.00 2.00 ! Actual value : 0.00 torsion_fixed C16 C15 C17 CL24 0.00 2.00 ! Actual value : -0.31 torsion_fixed C17 C16 C18 C20 0.00 2.00 ! Actual value : 0.16 torsion_fixed N34 C3 C35 C39 -35.00 2.00 ! Actual value : -39.43 torsion_fixed N37 C36 C38 C48 -35.00 2.00 ! Actual value : -39.12 !