! Filename = gvn_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 04:10:45 2008 for A. Nonymous ! Auto-generated by XPLO2D from file gvn_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue GVN ! centre N1 ! atom N1 C2 C3 C4 C5 C6 C7 CL8 C9 C10 \ C11 C12 C13 C14 C15 C16 C17 C18 N19 N20 \ C21 ! fragment_all N1 C2 C3 C4 C5 C6 C7 CL8 C9 C10 \ C11 C12 C13 C14 C15 C16 C17 C18 N19 N20 \ C21 ! fragment_sc N1 C2 C3 C4 C5 C6 C7 CL8 C9 C10 \ C11 C12 C13 C14 C15 C16 C17 C18 N19 N20 \ C21 ! side-chain N1 C2 C3 C4 C5 C6 C7 CL8 C9 C10 \ C11 C12 C13 C14 C15 C16 C17 C18 N19 N20 \ C21 ! ! connectivity ! connect_all N1 C2 C3 C4 C5 C6 C7 CL8 connect_all C3 C11 C12 C13 C14 C15 C16 C11 connect_all C4 C10 C9 C7 connect_all C14 C17 C18 N19 N20 C21 C17 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C11 C3 C2 N1 N1 torsion tor2 C2 C3 C4 C5 C5 C6 C7 CL8 C9 C10 torsion tor3 C12 C11 C3 C2 N1 C2 C4 C5 C6 C7 CL8 C9 C10 torsion tor4 C13 C14 C17 C18 C18 N19 N20 C21 ! ! bond lengths ! bond_distance N1 C2 1.447 0.020 bond_distance C2 C3 1.559 0.020 bond_distance C3 C4 1.538 0.020 bond_distance C3 C11 1.491 0.020 bond_distance C4 C5 1.373 0.020 bond_distance C4 C10 1.372 0.020 bond_distance C5 C6 1.395 0.020 bond_distance C6 C7 1.394 0.020 bond_distance C7 CL8 1.721 0.020 bond_distance C7 C9 1.394 0.020 bond_distance C9 C10 1.396 0.020 bond_distance C11 C12 1.395 0.020 bond_distance C11 C16 1.396 0.020 bond_distance C12 C13 1.395 0.020 bond_distance C13 C14 1.395 0.020 bond_distance C14 C15 1.394 0.020 bond_distance C14 C17 1.437 0.020 bond_distance C15 C16 1.395 0.020 bond_distance C17 C18 1.369 0.020 bond_distance C17 C21 1.404 0.020 bond_distance C18 N19 1.364 0.020 bond_distance N19 N20 1.344 0.020 bond_distance N20 C21 1.336 0.020 ! ! bond angles ! bond_angle N1 C2 C3 111.48 2.00 bond_angle C2 C3 C4 112.08 2.00 bond_angle C2 C3 C11 114.15 2.00 bond_angle C4 C3 C11 112.46 2.00 bond_angle C3 C4 C5 118.30 2.00 bond_angle C3 C4 C10 118.32 2.00 bond_angle C5 C4 C10 123.38 2.00 bond_angle C4 C5 C6 118.28 2.00 bond_angle C5 C6 C7 120.01 2.00 bond_angle C6 C7 CL8 120.01 2.00 bond_angle C6 C7 C9 120.05 2.00 bond_angle CL8 C7 C9 119.94 2.00 bond_angle C7 C9 C10 119.98 2.00 bond_angle C4 C10 C9 118.30 2.00 bond_angle C3 C11 C12 120.05 2.00 bond_angle C3 C11 C16 119.97 2.00 bond_angle C12 C11 C16 119.98 2.00 bond_angle C11 C12 C13 120.02 2.00 bond_angle C12 C13 C14 119.98 2.00 bond_angle C13 C14 C15 120.03 2.00 bond_angle C13 C14 C17 119.96 2.00 bond_angle C15 C14 C17 120.00 2.00 bond_angle C14 C15 C16 120.02 2.00 bond_angle C11 C16 C15 119.96 2.00 bond_angle C14 C17 C18 123.95 2.00 bond_angle C14 C17 C21 131.15 2.00 bond_angle C18 C17 C21 104.90 2.00 bond_angle C17 C18 N19 105.64 2.00 bond_angle C18 N19 N20 113.86 2.00 bond_angle N19 N20 C21 103.10 2.00 bond_angle C17 C21 N20 112.50 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed N1 C2 C3 C4 180.00 2.00 ! TRANS torsion - Actual value : 171.27 torsion_flexible N1 C2 C3 C11 -60.00 20.00 ! 60/90/120 torsion - Actual value : -59.40 torsion_flexible C2 C3 C4 C5 -150.00 20.00 ! Descriptive torsion - Actual value : -149.94 torsion_flexible C2 C3 C4 C10 30.00 20.00 ! Descriptive torsion - Actual value : 30.01 torsion_flexible C11 C3 C4 C5 80.00 20.00 ! Descriptive torsion - Actual value : 79.85 torsion_flexible C11 C3 C4 C10 -100.00 20.00 ! Descriptive torsion - Actual value : -100.19 torsion_flexible C2 C3 C11 C12 120.00 20.00 ! 60/90/120 torsion - Actual value : 114.41 torsion_flexible C2 C3 C11 C16 -60.00 20.00 ! 60/90/120 torsion - Actual value : -65.56 torsion_flexible C4 C3 C11 C12 -120.00 20.00 ! 60/90/120 torsion - Actual value : -116.45 torsion_flexible C4 C3 C11 C16 60.00 20.00 ! 60/90/120 torsion - Actual value : 63.58 torsion_fixed C3 C4 C5 C6 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed C10 C4 C5 C6 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C3 C4 C10 C9 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed C5 C4 C10 C9 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C4 C5 C6 C7 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C5 C6 C7 CL8 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C5 C6 C7 C9 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed C6 C7 C9 C10 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed CL8 C7 C9 C10 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C7 C9 C10 C4 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C3 C11 C12 C13 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed C16 C11 C12 C13 0.00 2.00 ! CIS torsion - Actual value : -0.08 torsion_fixed C3 C11 C16 C15 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C12 C11 C16 C15 0.00 2.00 ! CIS torsion - Actual value : 0.06 torsion_fixed C11 C12 C13 C14 0.00 2.00 ! CIS torsion - Actual value : 0.11 torsion_fixed C12 C13 C14 C15 0.00 2.00 ! CIS torsion - Actual value : -0.11 torsion_fixed C12 C13 C14 C17 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed C13 C14 C15 C16 0.00 2.00 ! CIS torsion - Actual value : 0.08 torsion_fixed C17 C14 C15 C16 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_flexible C13 C14 C17 C18 150.00 20.00 ! Descriptive torsion - Actual value : 149.96 torsion_flexible C13 C14 C17 C21 -30.00 20.00 ! Descriptive torsion - Actual value : -30.02 torsion_flexible C15 C14 C17 C18 -30.00 20.00 ! Descriptive torsion - Actual value : -29.97 torsion_flexible C15 C14 C17 C21 150.00 20.00 ! Descriptive torsion - Actual value : 150.05 torsion_fixed C14 C15 C16 C11 0.00 2.00 ! CIS torsion - Actual value : -0.06 torsion_fixed C14 C17 C18 N19 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_fixed C21 C17 C18 N19 0.00 2.00 ! CIS torsion - Actual value : 0.04 torsion_fixed C14 C17 C21 N20 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C18 C17 C21 N20 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C17 C18 N19 N20 0.00 2.00 ! CIS torsion - Actual value : -0.07 torsion_fixed C18 N19 N20 C21 0.00 2.00 ! CIS torsion - Actual value : 0.07 torsion_fixed N19 N20 C21 C17 0.00 2.00 ! CIS torsion - Actual value : -0.04 ! ! improper torsion angles ! torsion_fixed C3 C2 C4 C11 -35.00 2.00 ! Actual value : -28.72 torsion_fixed C4 C3 C5 C10 0.00 2.00 ! Actual value : -0.02 torsion_fixed C7 C6 CL8 C9 0.00 2.00 ! Actual value : 0.00 torsion_fixed C11 C3 C12 C16 0.00 2.00 ! Actual value : 0.02 torsion_fixed C14 C13 C15 C17 0.00 2.00 ! Actual value : 0.04 torsion_fixed C17 C14 C18 C21 0.00 2.00 ! Actual value : 0.01 !