! Filename = asv_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 20:47:07 2008 for A. Nonymous ! Auto-generated by XPLO2D from file asv_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue ASV ! centre C1 ! atom C1 C2 C3 C4 C7 C10 N11 C12 C13 N14 \ O15 C16 S17 O18 O19 O20 N29 C30 C31 C32 \ C33 O42 O43 ! fragment_all C1 C2 C3 C4 C7 C10 N11 C12 C13 N14 \ O15 C16 S17 O18 O19 O20 N29 C30 C31 C32 \ C33 O42 O43 ! fragment_sc C1 C2 C3 C4 C7 C10 N11 C12 C13 N14 \ O15 C16 S17 O18 O19 O20 N29 C30 C31 C32 \ C33 O42 O43 ! side-chain C1 C2 C3 C4 C7 C10 N11 C12 C13 N14 \ O15 C16 S17 O18 O19 O20 N29 C30 C31 C32 \ C33 O42 O43 ! ! connectivity ! connect_all C1 C2 C3 C4 C7 C10 N11 C12 C13 O18 connect_all C1 O19 connect_all C1 O20 connect_all C2 N14 connect_all C10 O15 connect_all C12 C16 S17 connect_all C13 N29 C30 C31 O42 connect_all C30 C32 C33 connect_all C31 O43 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C3 C2 C1 O19 O19 O20 torsion tor2 C4 C3 C2 N14 C1 N14 O19 O20 torsion tor3 C13 C12 N11 C10 C1 C2 C3 C4 C7 C10 N14 O15 O19 O20 torsion tor4 C16 C12 C13 O18 O18 N29 C30 C31 C32 C33 O42 O43 torsion tor5 N11 C12 C16 S17 S17 torsion tor6 C13 N29 C30 C31 C31 C32 C33 O42 O43 torsion tor7 N29 C30 C31 O42 O42 O43 torsion tor8 N29 C30 C32 C33 C33 ! ! bond lengths ! bond_distance C1 C2 1.507 0.020 bond_distance C1 O19 1.208 0.020 bond_distance C1 O20 1.342 0.020 bond_distance C2 C3 1.529 0.020 bond_distance C2 N14 1.467 0.020 bond_distance C3 C4 1.530 0.020 bond_distance C4 C7 1.529 0.020 bond_distance C7 C10 1.506 0.020 bond_distance C10 N11 1.346 0.020 bond_distance C10 O15 1.214 0.020 bond_distance N11 C12 1.465 0.020 bond_distance C12 C13 1.506 0.020 bond_distance C12 C16 1.530 0.020 bond_distance C13 O18 1.213 0.020 bond_distance C13 N29 1.347 0.020 bond_distance C16 S17 1.814 0.020 bond_distance N29 C30 1.465 0.020 bond_distance C30 C31 1.506 0.020 bond_distance C30 C32 1.507 0.020 bond_distance C31 O42 1.208 0.020 bond_distance C31 O43 1.343 0.020 bond_distance C32 C33 1.310 0.020 ! ! bond angles ! bond_angle C2 C1 O19 119.97 2.00 bond_angle C2 C1 O20 120.03 2.00 bond_angle O19 C1 O20 120.00 2.00 bond_angle C1 C2 C3 109.49 2.00 bond_angle C1 C2 N14 109.50 2.00 bond_angle C3 C2 N14 109.49 2.00 bond_angle C2 C3 C4 109.51 2.00 bond_angle C3 C4 C7 109.51 2.00 bond_angle C4 C7 C10 109.51 2.00 bond_angle C7 C10 N11 120.07 2.00 bond_angle C7 C10 O15 120.00 2.00 bond_angle N11 C10 O15 119.92 2.00 bond_angle C10 N11 C12 120.09 2.00 bond_angle N11 C12 C13 109.53 2.00 bond_angle N11 C12 C16 109.52 2.00 bond_angle C13 C12 C16 109.49 2.00 bond_angle C12 C13 O18 119.99 2.00 bond_angle C12 C13 N29 120.08 2.00 bond_angle O18 C13 N29 119.93 2.00 bond_angle C12 C16 S17 109.50 2.00 bond_angle C13 N29 C30 120.08 2.00 bond_angle N29 C30 C31 109.48 2.00 bond_angle N29 C30 C32 109.51 2.00 bond_angle C31 C30 C32 109.46 2.00 bond_angle C30 C31 O42 120.05 2.00 bond_angle C30 C31 O43 120.00 2.00 bond_angle O42 C31 O43 119.95 2.00 bond_angle C30 C32 C33 119.98 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_flexible O19 C1 C2 C3 90.00 20.00 ! 60/90/120 torsion - Actual value : 90.08 torsion_flexible O19 C1 C2 N14 -30.00 20.00 ! Descriptive torsion - Actual value : -29.98 torsion_flexible O20 C1 C2 C3 -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.97 torsion_flexible O20 C1 C2 N14 150.00 20.00 ! Descriptive torsion - Actual value : 149.98 torsion_fixed C1 C2 C3 C4 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_flexible N14 C2 C3 C4 -60.00 20.00 ! 60/90/120 torsion - Actual value : -59.94 torsion_fixed C2 C3 C4 C7 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C3 C4 C7 C10 180.00 2.00 ! TRANS torsion - Actual value : 179.92 torsion_fixed C4 C7 C10 N11 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C4 C7 C10 O15 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C7 C10 N11 C12 180.00 2.00 ! TRANS torsion - Actual value : -179.92 torsion_fixed O15 C10 N11 C12 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_flexible C10 N11 C12 C13 -150.00 20.00 ! Descriptive torsion - Actual value : -150.01 torsion_flexible C10 N11 C12 C16 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.90 torsion_fixed N11 C12 C13 O18 0.00 2.00 ! CIS torsion - Actual value : -0.08 torsion_fixed N11 C12 C13 N29 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_flexible C16 C12 C13 O18 120.00 20.00 ! 60/90/120 torsion - Actual value : 120.03 torsion_flexible C16 C12 C13 N29 -60.00 20.00 ! 60/90/120 torsion - Actual value : -59.93 torsion_flexible N11 C12 C16 S17 -60.00 20.00 ! 60/90/120 torsion - Actual value : -59.90 torsion_fixed C13 C12 C16 S17 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C12 C13 N29 C30 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed O18 C13 N29 C30 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_flexible C13 N29 C30 C31 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.94 torsion_flexible C13 N29 C30 C32 -150.00 20.00 ! Descriptive torsion - Actual value : -150.05 torsion_flexible N29 C30 C31 O42 -150.00 20.00 ! Descriptive torsion - Actual value : -150.00 torsion_flexible N29 C30 C31 O43 30.00 20.00 ! Descriptive torsion - Actual value : 30.10 torsion_flexible C32 C30 C31 O42 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.96 torsion_flexible C32 C30 C31 O43 -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.94 torsion_flexible N29 C30 C32 C33 120.00 20.00 ! 60/90/120 torsion - Actual value : 119.92 torsion_flexible C31 C30 C32 C33 -120.00 20.00 ! 60/90/120 torsion - Actual value : -120.05 ! ! improper torsion angles ! torsion_fixed C1 C2 O19 O20 0.00 2.00 ! Actual value : -0.03 torsion_fixed C2 C1 C3 N14 35.00 2.00 ! Actual value : 34.77 torsion_fixed C10 C7 N11 O15 0.00 2.00 ! Actual value : 0.01 torsion_fixed C12 N11 C13 C16 35.00 2.00 ! Actual value : 35.61 torsion_fixed C13 C12 O18 N29 0.00 2.00 ! Actual value : 0.02 torsion_fixed C30 N29 C31 C32 -35.00 2.00 ! Actual value : -35.45 torsion_fixed C31 C30 O42 O43 0.00 2.00 ! Actual value : 0.06 !