! Filename = and_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 19:08:08 2008 for A. Nonymous ! Auto-generated by XPLO2D from file and_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue AND ! centre C1 ! atom C1 C2 C3 O3 C4 C5 C6 C7 C8 C9 \ C10 C11 C12 C13 C14 C15 C16 C17 O17 C18 \ C19 ! fragment_all C1 C2 C3 O3 C4 C5 C6 C7 C8 C9 \ C10 C11 C12 C13 C14 C15 C16 C17 O17 C18 \ C19 ! fragment_sc C1 C2 C3 O3 C4 C5 C6 C7 C8 C9 \ C10 C11 C12 C13 C14 C15 C16 C17 O17 C18 \ C19 ! side-chain C1 C2 C3 O3 C4 C5 C6 C7 C8 C9 \ C10 C11 C12 C13 C14 C15 C16 C17 O17 C18 \ C19 ! ! connectivity ! connect_all C1 C2 C3 O3 connect_all C1 C10 C5 C4 C3 connect_all C5 C6 C7 C8 C9 C10 C19 connect_all C8 C14 C13 C12 C11 C9 connect_all C13 C17 C16 C15 C14 connect_all C13 C18 connect_all C17 O17 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! ! ! bond lengths ! bond_distance C1 C2 1.530 0.020 bond_distance C1 C10 1.537 0.020 bond_distance C2 C3 1.529 0.020 bond_distance C3 O3 1.429 0.020 bond_distance C3 C4 1.531 0.020 bond_distance C4 C5 1.520 0.020 bond_distance C5 C6 1.300 0.020 bond_distance C5 C10 1.482 0.020 bond_distance C6 C7 1.501 0.020 bond_distance C7 C8 1.532 0.020 bond_distance C8 C9 1.533 0.020 bond_distance C8 C14 1.530 0.020 bond_distance C9 C10 1.519 0.020 bond_distance C9 C11 1.526 0.020 bond_distance C10 C19 1.530 0.020 bond_distance C11 C12 1.537 0.020 bond_distance C12 C13 1.516 0.020 bond_distance C13 C14 1.551 0.020 bond_distance C13 C17 1.501 0.020 bond_distance C13 C18 1.529 0.020 bond_distance C14 C15 1.534 0.020 bond_distance C15 C16 1.553 0.020 bond_distance C16 C17 1.537 0.020 bond_distance C17 O17 1.207 0.020 ! ! bond angles ! bond_angle C2 C1 C10 109.30 2.00 bond_angle C1 C2 C3 109.71 2.00 bond_angle C2 C3 O3 109.48 2.00 bond_angle C2 C3 C4 109.45 2.00 bond_angle O3 C3 C4 109.49 2.00 bond_angle C3 C4 C5 108.38 2.00 bond_angle C4 C5 C6 118.27 2.00 bond_angle C4 C5 C10 118.15 2.00 bond_angle C6 C5 C10 123.58 2.00 bond_angle C5 C6 C7 123.02 2.00 bond_angle C6 C7 C8 109.23 2.00 bond_angle C7 C8 C9 108.27 2.00 bond_angle C7 C8 C14 110.05 2.00 bond_angle C9 C8 C14 107.04 2.00 bond_angle C8 C9 C10 110.06 2.00 bond_angle C8 C9 C11 111.88 2.00 bond_angle C10 C9 C11 109.71 2.00 bond_angle C1 C10 C5 110.01 2.00 bond_angle C1 C10 C9 109.79 2.00 bond_angle C1 C10 C19 108.07 2.00 bond_angle C5 C10 C9 114.37 2.00 bond_angle C5 C10 C19 106.69 2.00 bond_angle C9 C10 C19 107.66 2.00 bond_angle C9 C11 C12 111.70 2.00 bond_angle C11 C12 C13 107.14 2.00 bond_angle C12 C13 C14 107.17 2.00 bond_angle C12 C13 C17 116.80 2.00 bond_angle C12 C13 C18 109.70 2.00 bond_angle C14 C13 C17 103.43 2.00 bond_angle C14 C13 C18 109.74 2.00 bond_angle C17 C13 C18 109.67 2.00 bond_angle C8 C14 C13 107.01 2.00 bond_angle C8 C14 C15 115.59 2.00 bond_angle C13 C14 C15 101.80 2.00 bond_angle C14 C15 C16 102.50 2.00 bond_angle C15 C16 C17 106.39 2.00 bond_angle C13 C17 C16 106.11 2.00 bond_angle C13 C17 O17 126.86 2.00 bond_angle C16 C17 O17 127.03 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_flexible C10 C1 C2 C3 -60.00 20.00 ! 60/90/120 torsion - Actual value : -62.08 torsion_flexible C2 C1 C10 C5 60.00 20.00 ! 60/90/120 torsion - Actual value : 53.48 torsion_fixed C2 C1 C10 C9 180.00 2.00 ! TRANS torsion - Actual value : -179.80 torsion_flexible C2 C1 C10 C19 -60.00 20.00 ! 60/90/120 torsion - Actual value : -62.64 torsion_fixed C1 C2 C3 O3 180.00 2.00 ! TRANS torsion - Actual value : -176.22 torsion_flexible C1 C2 C3 C4 60.00 20.00 ! 60/90/120 torsion - Actual value : 63.76 torsion_flexible C2 C3 C4 C5 -60.00 20.00 ! 60/90/120 torsion - Actual value : -55.20 torsion_fixed O3 C3 C4 C5 180.00 2.00 ! TRANS torsion - Actual value : -175.21 torsion_flexible C3 C4 C5 C6 -120.00 20.00 ! 60/90/120 torsion - Actual value : -128.73 torsion_flexible C3 C4 C5 C10 60.00 20.00 ! 60/90/120 torsion - Actual value : 51.22 torsion_fixed C4 C5 C6 C7 180.00 2.00 ! TRANS torsion - Actual value : 179.66 torsion_fixed C10 C5 C6 C7 0.00 2.00 ! CIS torsion - Actual value : -0.29 torsion_flexible C4 C5 C10 C1 -60.00 20.00 ! 60/90/120 torsion - Actual value : -50.51 torsion_fixed C4 C5 C10 C9 180.00 2.00 ! TRANS torsion - Actual value : -174.61 torsion_flexible C4 C5 C10 C19 60.00 20.00 ! 60/90/120 torsion - Actual value : 66.47 torsion_flexible C6 C5 C10 C1 120.00 20.00 ! 60/90/120 torsion - Actual value : 129.43 torsion_fixed C6 C5 C10 C9 0.00 2.00 ! CIS torsion - Actual value : 5.34 torsion_flexible C6 C5 C10 C19 -120.00 20.00 ! 60/90/120 torsion - Actual value : -113.58 torsion_flexible C5 C6 C7 C8 26.00 20.00 ! Descriptive torsion - Actual value : 26.41 torsion_flexible C6 C7 C8 C9 -60.00 20.00 ! 60/90/120 torsion - Actual value : -55.96 torsion_fixed C6 C7 C8 C14 180.00 2.00 ! TRANS torsion - Actual value : -172.64 torsion_flexible C7 C8 C9 C10 60.00 20.00 ! 60/90/120 torsion - Actual value : 62.07 torsion_fixed C7 C8 C9 C11 180.00 2.00 ! TRANS torsion - Actual value : -175.68 torsion_fixed C14 C8 C9 C10 180.00 2.00 ! TRANS torsion - Actual value : -179.32 torsion_flexible C14 C8 C9 C11 -60.00 20.00 ! 60/90/120 torsion - Actual value : -57.08 torsion_fixed C7 C8 C14 C13 180.00 2.00 ! TRANS torsion - Actual value : -178.18 torsion_flexible C7 C8 C14 C15 -60.00 20.00 ! 60/90/120 torsion - Actual value : -65.62 torsion_flexible C9 C8 C14 C13 60.00 20.00 ! 60/90/120 torsion - Actual value : 64.38 torsion_fixed C9 C8 C14 C15 180.00 2.00 ! TRANS torsion - Actual value : 176.94 torsion_flexible C8 C9 C10 C1 -161.00 20.00 ! Descriptive torsion - Actual value : -160.52 torsion_flexible C8 C9 C10 C5 -36.00 20.00 ! Descriptive torsion - Actual value : -36.31 torsion_flexible C8 C9 C10 C19 90.00 20.00 ! 60/90/120 torsion - Actual value : 82.06 torsion_flexible C11 C9 C10 C1 76.00 20.00 ! Descriptive torsion - Actual value : 75.96 torsion_flexible C11 C9 C10 C5 -160.00 20.00 ! Descriptive torsion - Actual value : -159.83 torsion_flexible C11 C9 C10 C19 -41.00 20.00 ! Descriptive torsion - Actual value : -41.46 torsion_flexible C8 C9 C11 C12 60.00 20.00 ! 60/90/120 torsion - Actual value : 54.37 torsion_fixed C10 C9 C11 C12 180.00 2.00 ! TRANS torsion - Actual value : 176.81 torsion_flexible C9 C11 C12 C13 -60.00 20.00 ! 60/90/120 torsion - Actual value : -57.34 torsion_flexible C11 C12 C13 C14 60.00 20.00 ! 60/90/120 torsion - Actual value : 64.89 torsion_fixed C11 C12 C13 C17 180.00 2.00 ! TRANS torsion - Actual value : -179.75 torsion_flexible C11 C12 C13 C18 -60.00 20.00 ! 60/90/120 torsion - Actual value : -54.20 torsion_flexible C12 C13 C14 C8 -70.00 20.00 ! Descriptive torsion - Actual value : -70.45 torsion_flexible C12 C13 C14 C15 168.00 20.00 ! Descriptive torsion - Actual value : 167.85 torsion_flexible C17 C13 C14 C8 166.00 20.00 ! Descriptive torsion - Actual value : 165.56 torsion_flexible C17 C13 C14 C15 44.00 20.00 ! Descriptive torsion - Actual value : 43.87 torsion_flexible C18 C13 C14 C8 49.00 20.00 ! Descriptive torsion - Actual value : 48.61 torsion_flexible C18 C13 C14 C15 -73.00 20.00 ! Descriptive torsion - Actual value : -73.09 torsion_flexible C12 C13 C17 C16 -147.00 20.00 ! Descriptive torsion - Actual value : -146.64 torsion_flexible C12 C13 C17 O17 33.00 20.00 ! Descriptive torsion - Actual value : 33.11 torsion_flexible C14 C13 C17 C16 -29.00 20.00 ! Descriptive torsion - Actual value : -29.21 torsion_flexible C14 C13 C17 O17 151.00 20.00 ! Descriptive torsion - Actual value : 150.54 torsion_flexible C18 C13 C17 C16 90.00 20.00 ! 60/90/120 torsion - Actual value : 87.80 torsion_flexible C18 C13 C17 O17 -90.00 20.00 ! 60/90/120 torsion - Actual value : -92.46 torsion_flexible C8 C14 C15 C16 -156.00 20.00 ! Descriptive torsion - Actual value : -156.16 torsion_flexible C13 C14 C15 C16 -41.00 20.00 ! Descriptive torsion - Actual value : -40.60 torsion_flexible C14 C15 C16 C17 23.00 20.00 ! Descriptive torsion - Actual value : 23.25 torsion_fixed C15 C16 C17 C13 0.00 2.00 ! CIS torsion - Actual value : 3.81 torsion_fixed C15 C16 C17 O17 180.00 2.00 ! TRANS torsion - Actual value : -175.93 ! ! improper torsion angles ! torsion_fixed C3 C2 O3 C4 35.00 2.00 ! Actual value : 35.75 torsion_fixed C5 C4 C6 C10 0.00 2.00 ! Actual value : -0.03 torsion_fixed C8 C7 C9 C14 35.00 2.00 ! Actual value : 36.61 torsion_fixed C9 C8 C10 C11 -35.00 2.00 ! Actual value : -33.35 torsion_fixed C10 C1 C5 C9 -35.00 2.00 ! Actual value : -31.62 torsion_fixed C13 C12 C14 C17 -35.00 2.00 ! Actual value : -34.29 torsion_fixed C14 C8 C13 C15 -35.00 2.00 ! Actual value : -36.33 torsion_fixed C17 C13 C16 O17 0.00 2.00 ! Actual value : -0.12 !