! Filename = wsk_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Mon Mar 3 09:40:35 2008 for A. Nonymous ! Auto-generated by XPLO2D from file wsk_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue WSK ! centre C1 ! atom C0 N0 O0 C1 N1 C2 C3 C4 C5 C6 \ C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 \ BR1 BR2 ! fragment_all C0 N0 O0 C1 N1 C2 C3 C4 C5 C6 \ C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 \ BR1 BR2 ! fragment_sc C0 N0 O0 C1 N1 C2 C3 C4 C5 C6 \ C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 \ BR1 BR2 ! side-chain C0 N0 O0 C1 N1 C2 C3 C4 C5 C6 \ C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 \ BR1 BR2 ! ! connectivity ! connect_all C0 C1 C2 C3 N0 C7 C6 C4 C3 connect_all C0 C5 C4 connect_all C0 BR2 connect_all N0 C12 C13 O0 connect_all N1 C14 C13 connect_all N1 C15 connect_all N1 C16 connect_all C6 C11 C10 C9 C8 C7 connect_all C10 BR1 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C3 N0 C12 C13 O0 N1 C13 C14 C15 C16 torsion tor2 N0 C12 C13 O0 O0 N1 C14 C15 C16 torsion tor3 O0 C13 C14 N1 N1 C15 C16 torsion tor4 C13 C14 N1 C16 C15 C16 ! ! bond lengths ! bond_distance C0 C1 1.387 0.020 bond_distance C0 C5 1.379 0.020 bond_distance C0 BR2 1.892 0.020 bond_distance N0 C3 1.384 0.020 bond_distance N0 C7 1.384 0.020 bond_distance N0 C12 1.465 0.020 bond_distance O0 C13 1.429 0.020 bond_distance C1 C2 1.378 0.020 bond_distance N1 C14 1.469 0.020 bond_distance N1 C15 1.469 0.020 bond_distance N1 C16 1.469 0.020 bond_distance C2 C3 1.391 0.020 bond_distance C3 C4 1.403 0.020 bond_distance C4 C5 1.392 0.020 bond_distance C4 C6 1.475 0.020 bond_distance C6 C7 1.402 0.020 bond_distance C6 C11 1.393 0.020 bond_distance C7 C8 1.391 0.020 bond_distance C8 C9 1.378 0.020 bond_distance C9 C10 1.387 0.020 bond_distance C10 C11 1.380 0.020 bond_distance C10 BR1 1.890 0.020 bond_distance C12 C13 1.530 0.020 bond_distance C13 C14 1.530 0.020 ! ! bond angles ! bond_angle C1 C0 C5 120.23 2.00 bond_angle C1 C0 BR2 119.88 2.00 bond_angle C5 C0 BR2 119.90 2.00 bond_angle C3 N0 C7 110.26 2.00 bond_angle C3 N0 C12 124.82 2.00 bond_angle C7 N0 C12 124.92 2.00 bond_angle C0 C1 C2 120.60 2.00 bond_angle C14 N1 C15 106.70 2.00 bond_angle C14 N1 C16 106.65 2.00 bond_angle C15 N1 C16 106.65 2.00 bond_angle C1 C2 C3 120.02 2.00 bond_angle N0 C3 C2 132.33 2.00 bond_angle N0 C3 C4 108.36 2.00 bond_angle C2 C3 C4 119.31 2.00 bond_angle C3 C4 C5 120.08 2.00 bond_angle C3 C4 C6 106.45 2.00 bond_angle C5 C4 C6 133.47 2.00 bond_angle C0 C5 C4 119.76 2.00 bond_angle C4 C6 C7 106.55 2.00 bond_angle C4 C6 C11 133.39 2.00 bond_angle C7 C6 C11 120.06 2.00 bond_angle N0 C7 C6 108.38 2.00 bond_angle N0 C7 C8 132.28 2.00 bond_angle C6 C7 C8 119.34 2.00 bond_angle C7 C8 C9 120.06 2.00 bond_angle C8 C9 C10 120.58 2.00 bond_angle C9 C10 C11 120.16 2.00 bond_angle C9 C10 BR1 119.91 2.00 bond_angle C11 C10 BR1 119.92 2.00 bond_angle C6 C11 C10 119.79 2.00 bond_angle N0 C12 C13 109.48 2.00 bond_angle O0 C13 C12 109.46 2.00 bond_angle O0 C13 C14 109.49 2.00 bond_angle C12 C13 C14 109.49 2.00 bond_angle N1 C14 C13 109.48 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed C5 C0 C1 C2 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_fixed BR2 C0 C1 C2 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C1 C0 C5 C4 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_fixed BR2 C0 C5 C4 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C7 N0 C3 C2 180.00 2.00 ! TRANS torsion - Actual value : -179.78 torsion_fixed C7 N0 C3 C4 0.00 2.00 ! CIS torsion - Actual value : 0.24 torsion_fixed C12 N0 C3 C2 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed C12 N0 C3 C4 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C3 N0 C7 C6 0.00 2.00 ! CIS torsion - Actual value : -0.36 torsion_fixed C3 N0 C7 C8 180.00 2.00 ! TRANS torsion - Actual value : -179.71 torsion_fixed C12 N0 C7 C6 180.00 2.00 ! TRANS torsion - Actual value : 179.88 torsion_fixed C12 N0 C7 C8 0.00 2.00 ! CIS torsion - Actual value : 0.54 torsion_flexible C3 N0 C12 C13 90.00 20.00 ! 60/90/120 torsion - Actual value : 90.01 torsion_flexible C7 N0 C12 C13 -90.00 20.00 ! 60/90/120 torsion - Actual value : -90.27 torsion_fixed C0 C1 C2 C3 0.00 2.00 ! CIS torsion - Actual value : 0.02 torsion_fixed C15 N1 C14 C13 180.00 2.00 ! TRANS torsion - Actual value : 170.03 torsion_flexible C16 N1 C14 C13 -76.00 20.00 ! Descriptive torsion - Actual value : -76.27 torsion_fixed C1 C2 C3 N0 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_fixed C1 C2 C3 C4 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed N0 C3 C4 C5 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed N0 C3 C4 C6 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C2 C3 C4 C5 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed C2 C3 C4 C6 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C3 C4 C5 C0 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C6 C4 C5 C0 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C3 C4 C6 C7 0.00 2.00 ! CIS torsion - Actual value : -0.19 torsion_fixed C3 C4 C6 C11 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C5 C4 C6 C7 180.00 2.00 ! TRANS torsion - Actual value : 179.81 torsion_fixed C5 C4 C6 C11 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C4 C6 C7 N0 0.00 2.00 ! CIS torsion - Actual value : 0.34 torsion_fixed C4 C6 C7 C8 180.00 2.00 ! TRANS torsion - Actual value : 179.78 torsion_fixed C11 C6 C7 N0 180.00 2.00 ! TRANS torsion - Actual value : -179.81 torsion_fixed C11 C6 C7 C8 0.00 2.00 ! CIS torsion - Actual value : -0.36 torsion_fixed C4 C6 C11 C10 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C7 C6 C11 C10 0.00 2.00 ! CIS torsion - Actual value : 0.20 torsion_fixed N0 C7 C8 C9 180.00 2.00 ! TRANS torsion - Actual value : 179.66 torsion_fixed C6 C7 C8 C9 0.00 2.00 ! CIS torsion - Actual value : 0.38 torsion_fixed C7 C8 C9 C10 0.00 2.00 ! CIS torsion - Actual value : -0.23 torsion_fixed C8 C9 C10 C11 0.00 2.00 ! CIS torsion - Actual value : 0.07 torsion_fixed C8 C9 C10 BR1 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C9 C10 C11 C6 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_fixed BR1 C10 C11 C6 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_flexible N0 C12 C13 O0 60.00 20.00 ! 60/90/120 torsion - Actual value : 64.95 torsion_fixed N0 C12 C13 C14 180.00 2.00 ! TRANS torsion - Actual value : -175.02 torsion_flexible O0 C13 C14 N1 -60.00 20.00 ! 60/90/120 torsion - Actual value : -59.95 torsion_fixed C12 C13 C14 N1 180.00 2.00 ! TRANS torsion - Actual value : -179.96 ! ! improper torsion angles ! torsion_fixed C0 C1 C5 BR2 0.00 2.00 ! Actual value : 0.05 torsion_fixed N0 C3 C7 C12 0.00 2.00 ! Actual value : -0.13 torsion_fixed N1 C14 C15 C16 -35.00 2.00 ! Actual value : -39.17 torsion_fixed C3 N0 C2 C4 0.00 2.00 ! Actual value : 0.01 torsion_fixed C4 C3 C5 C6 0.00 2.00 ! Actual value : 0.00 torsion_fixed C6 C4 C7 C11 0.00 2.00 ! Actual value : 0.08 torsion_fixed C7 N0 C6 C8 0.00 2.00 ! Actual value : 0.31 torsion_fixed C10 C9 C11 BR1 0.00 2.00 ! Actual value : -0.05 torsion_fixed C13 O0 C12 C14 35.00 2.00 ! Actual value : 35.71 !