! Filename = imz_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 10:40:27 2008 for A. Nonymous ! Auto-generated by XPLO2D from file imz_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue IMZ ! centre C4 ! atom C4 C40 C45 C44 C41 C42 C43 BR43 N3 C2 \ C20 C26 O26 C27 C28 C25 C21 C22 C23 O23 \ C24 N1 C10 O10 N10 C15 C14 N13 C13 C16 \ O17 C11 C12 C5 C50 C51 C52 C55 C54 C53 \ BR53 ! fragment_all C4 C40 C45 C44 C41 C42 C43 BR43 N3 C2 \ C20 C26 O26 C27 C28 C25 C21 C22 C23 O23 \ C24 N1 C10 O10 N10 C15 C14 N13 C13 C16 \ O17 C11 C12 C5 C50 C51 C52 C55 C54 C53 \ BR53 ! fragment_sc C4 C40 C45 C44 C41 C42 C43 BR43 N3 C2 \ C20 C26 O26 C27 C28 C25 C21 C22 C23 O23 \ C24 N1 C10 O10 N10 C15 C14 N13 C13 C16 \ O17 C11 C12 C5 C50 C51 C52 C55 C54 C53 \ BR53 ! side-chain C4 C40 C45 C44 C41 C42 C43 BR43 N3 C2 \ C20 C26 O26 C27 C28 C25 C21 C22 C23 O23 \ C24 N1 C10 O10 N10 C15 C14 N13 C13 C16 \ O17 C11 C12 C5 C50 C51 C52 C55 C54 C53 \ BR53 ! ! connectivity ! connect_all C4 C40 C45 C44 C43 C42 C41 C40 connect_all C4 N3 C2 C20 C26 O26 C27 C28 connect_all C4 C5 N1 C2 connect_all C43 BR43 connect_all C20 C21 C22 C23 C25 C26 connect_all C23 O23 C24 connect_all N1 C10 O10 connect_all C10 N10 C15 C14 N13 C13 C16 O17 connect_all N10 C11 C12 N13 connect_all C5 C50 C51 C52 C53 C54 C55 C50 connect_all C53 BR53 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 N3 C4 C40 C45 C45 C44 C41 C42 C43 BR43 torsion tor2 N3 C2 C20 C26 C26 O26 C27 C28 C25 C21 C22 C23 O23 \ C24 torsion tor3 C2 N1 C10 O10 O10 N10 C15 C14 N13 C13 C16 O17 C11 \ C12 torsion tor4 N1 C10 N10 C15 C15 C14 N13 C13 C16 O17 C11 C12 torsion tor5 C14 N13 C13 C16 C16 O17 torsion tor6 N13 C13 C16 O17 O17 torsion tor7 C4 C5 C50 C51 C51 C52 C55 C54 C53 BR53 ! ! bond lengths ! bond_distance C4 C40 1.508 0.020 bond_distance C4 N3 1.469 0.020 bond_distance C4 C5 1.541 0.020 bond_distance C40 C45 1.382 0.020 bond_distance C40 C41 1.382 0.020 bond_distance C45 C44 1.382 0.020 bond_distance C44 C43 1.383 0.020 bond_distance C41 C42 1.382 0.020 bond_distance C42 C43 1.384 0.020 bond_distance C43 BR43 1.890 0.020 bond_distance N3 C2 1.293 0.020 bond_distance C2 C20 1.477 0.020 bond_distance C2 N1 1.377 0.020 bond_distance C20 C26 1.401 0.020 bond_distance C20 C21 1.396 0.020 bond_distance C26 O26 1.358 0.020 bond_distance C26 C25 1.384 0.020 bond_distance O26 C27 1.429 0.020 bond_distance C27 C28 1.530 0.020 bond_distance C25 C23 1.387 0.020 bond_distance C21 C22 1.377 0.020 bond_distance C22 C23 1.391 0.020 bond_distance C23 O23 1.358 0.020 bond_distance O23 C24 1.429 0.020 bond_distance N1 C10 1.348 0.020 bond_distance N1 C5 1.473 0.020 bond_distance C10 O10 1.215 0.020 bond_distance C10 N10 1.348 0.020 bond_distance N10 C15 1.472 0.020 bond_distance N10 C11 1.472 0.020 bond_distance C15 C14 1.532 0.020 bond_distance C14 N13 1.467 0.020 bond_distance N13 C13 1.468 0.020 bond_distance N13 C12 1.467 0.020 bond_distance C13 C16 1.530 0.020 bond_distance C16 O17 1.429 0.020 bond_distance C11 C12 1.528 0.020 bond_distance C5 C50 1.507 0.020 bond_distance C50 C51 1.383 0.020 bond_distance C50 C55 1.383 0.020 bond_distance C51 C52 1.382 0.020 bond_distance C52 C53 1.383 0.020 bond_distance C55 C54 1.382 0.020 bond_distance C54 C53 1.383 0.020 bond_distance C53 BR53 1.891 0.020 ! ! bond angles ! bond_angle C40 C4 N3 110.47 2.00 bond_angle C40 C4 C5 110.62 2.00 bond_angle N3 C4 C5 104.19 2.00 bond_angle C4 C40 C45 119.97 2.00 bond_angle C4 C40 C41 119.95 2.00 bond_angle C45 C40 C41 120.07 2.00 bond_angle C40 C45 C44 119.95 2.00 bond_angle C45 C44 C43 120.07 2.00 bond_angle C40 C41 C42 119.99 2.00 bond_angle C41 C42 C43 119.99 2.00 bond_angle C44 C43 C42 119.93 2.00 bond_angle C44 C43 BR43 120.04 2.00 bond_angle C42 C43 BR43 120.03 2.00 bond_angle C4 N3 C2 110.16 2.00 bond_angle N3 C2 C20 122.96 2.00 bond_angle N3 C2 N1 114.09 2.00 bond_angle C20 C2 N1 122.95 2.00 bond_angle C2 C20 C26 120.12 2.00 bond_angle C2 C20 C21 120.09 2.00 bond_angle C26 C20 C21 119.79 2.00 bond_angle C20 C26 O26 120.10 2.00 bond_angle C20 C26 C25 119.79 2.00 bond_angle O26 C26 C25 120.11 2.00 bond_angle C26 O26 C27 106.75 2.00 bond_angle O26 C27 C28 109.42 2.00 bond_angle C26 C25 C23 120.04 2.00 bond_angle C20 C21 C22 119.96 2.00 bond_angle C21 C22 C23 120.20 2.00 bond_angle C25 C23 C22 120.23 2.00 bond_angle C25 C23 O23 119.92 2.00 bond_angle C22 C23 O23 119.85 2.00 bond_angle C23 O23 C24 106.79 2.00 bond_angle C2 N1 C10 125.92 2.00 bond_angle C2 N1 C5 108.23 2.00 bond_angle C10 N1 C5 125.85 2.00 bond_angle N1 C10 O10 120.00 2.00 bond_angle N1 C10 N10 119.98 2.00 bond_angle O10 C10 N10 120.02 2.00 bond_angle C10 N10 C15 121.03 2.00 bond_angle C10 N10 C11 121.11 2.00 bond_angle C15 N10 C11 117.86 2.00 bond_angle N10 C15 C14 108.39 2.00 bond_angle C15 C14 N13 109.61 2.00 bond_angle C14 N13 C13 106.71 2.00 bond_angle C14 N13 C12 107.39 2.00 bond_angle C13 N13 C12 106.73 2.00 bond_angle N13 C13 C16 109.50 2.00 bond_angle C13 C16 O17 109.46 2.00 bond_angle N10 C11 C12 108.61 2.00 bond_angle N13 C12 C11 109.71 2.00 bond_angle C4 C5 N1 103.33 2.00 bond_angle C4 C5 C50 110.63 2.00 bond_angle N1 C5 C50 110.60 2.00 bond_angle C5 C50 C51 120.00 2.00 bond_angle C5 C50 C55 120.00 2.00 bond_angle C51 C50 C55 120.00 2.00 bond_angle C50 C51 C52 119.98 2.00 bond_angle C51 C52 C53 120.01 2.00 bond_angle C50 C55 C54 120.03 2.00 bond_angle C55 C54 C53 119.97 2.00 bond_angle C52 C53 C54 120.01 2.00 bond_angle C52 C53 BR53 119.99 2.00 bond_angle C54 C53 BR53 120.00 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_flexible N3 C4 C40 C45 -141.00 20.00 ! Descriptive torsion - Actual value : -141.45 torsion_flexible N3 C4 C40 C41 38.00 20.00 ! Descriptive torsion - Actual value : 38.31 torsion_flexible C5 C4 C40 C45 104.00 20.00 ! Descriptive torsion - Actual value : 103.72 torsion_flexible C5 C4 C40 C41 -77.00 20.00 ! Descriptive torsion - Actual value : -76.53 torsion_flexible C40 C4 N3 C2 -120.00 20.00 ! 60/90/120 torsion - Actual value : -118.83 torsion_fixed C5 C4 N3 C2 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_flexible C40 C4 C5 N1 120.00 20.00 ! 60/90/120 torsion - Actual value : 118.49 torsion_fixed C40 C4 C5 C50 0.00 2.00 ! CIS torsion - Actual value : 0.09 torsion_fixed N3 C4 C5 N1 0.00 2.00 ! CIS torsion - Actual value : -0.24 torsion_flexible N3 C4 C5 C50 -120.00 20.00 ! 60/90/120 torsion - Actual value : -118.63 torsion_fixed C4 C40 C45 C44 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C41 C40 C45 C44 0.00 2.00 ! CIS torsion - Actual value : 0.23 torsion_fixed C4 C40 C41 C42 180.00 2.00 ! TRANS torsion - Actual value : 179.73 torsion_fixed C45 C40 C41 C42 0.00 2.00 ! CIS torsion - Actual value : -0.51 torsion_fixed C40 C45 C44 C43 0.00 2.00 ! CIS torsion - Actual value : 0.04 torsion_fixed C45 C44 C43 C42 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed C45 C44 C43 BR43 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C40 C41 C42 C43 0.00 2.00 ! CIS torsion - Actual value : 0.52 torsion_fixed C41 C42 C43 C44 0.00 2.00 ! CIS torsion - Actual value : -0.24 torsion_fixed C41 C42 C43 BR43 180.00 2.00 ! TRANS torsion - Actual value : 179.73 torsion_fixed C4 N3 C2 C20 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_fixed C4 N3 C2 N1 0.00 2.00 ! CIS torsion - Actual value : 0.27 torsion_flexible N3 C2 C20 C26 -46.00 20.00 ! Descriptive torsion - Actual value : -46.25 torsion_flexible N3 C2 C20 C21 134.00 20.00 ! Descriptive torsion - Actual value : 134.24 torsion_flexible N1 C2 C20 C26 133.00 20.00 ! Descriptive torsion - Actual value : 133.45 torsion_flexible N1 C2 C20 C21 -46.00 20.00 ! Descriptive torsion - Actual value : -46.06 torsion_fixed N3 C2 N1 C10 180.00 2.00 ! TRANS torsion - Actual value : 179.94 torsion_fixed N3 C2 N1 C5 0.00 2.00 ! CIS torsion - Actual value : -0.43 torsion_fixed C20 C2 N1 C10 0.00 2.00 ! CIS torsion - Actual value : 0.22 torsion_fixed C20 C2 N1 C5 180.00 2.00 ! TRANS torsion - Actual value : 179.84 torsion_fixed C2 C20 C26 O26 0.00 2.00 ! CIS torsion - Actual value : 0.27 torsion_fixed C2 C20 C26 C25 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed C21 C20 C26 O26 180.00 2.00 ! TRANS torsion - Actual value : 179.78 torsion_fixed C21 C20 C26 C25 0.00 2.00 ! CIS torsion - Actual value : -0.53 torsion_fixed C2 C20 C21 C22 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed C26 C20 C21 C22 0.00 2.00 ! CIS torsion - Actual value : 0.54 torsion_fixed C20 C26 O26 C27 180.00 2.00 ! TRANS torsion - Actual value : 179.72 torsion_fixed C25 C26 O26 C27 0.00 2.00 ! CIS torsion - Actual value : 0.03 torsion_fixed C20 C26 C25 C23 0.00 2.00 ! CIS torsion - Actual value : 0.26 torsion_fixed O26 C26 C25 C23 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed C26 O26 C27 C28 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed C26 C25 C23 C22 0.00 2.00 ! CIS torsion - Actual value : 0.02 torsion_fixed C26 C25 C23 O23 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C20 C21 C22 C23 0.00 2.00 ! CIS torsion - Actual value : -0.26 torsion_fixed C21 C22 C23 C25 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C21 C22 C23 O23 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C25 C23 O23 C24 180.00 2.00 ! TRANS torsion - Actual value : 177.41 torsion_fixed C22 C23 O23 C24 0.00 2.00 ! CIS torsion - Actual value : -2.63 torsion_flexible C2 N1 C10 O10 -26.00 20.00 ! Descriptive torsion - Actual value : -25.89 torsion_flexible C2 N1 C10 N10 154.00 20.00 ! Descriptive torsion - Actual value : 154.08 torsion_flexible C5 N1 C10 O10 155.00 20.00 ! Descriptive torsion - Actual value : 154.55 torsion_flexible C5 N1 C10 N10 -25.00 20.00 ! Descriptive torsion - Actual value : -25.48 torsion_fixed C2 N1 C5 C4 0.00 2.00 ! CIS torsion - Actual value : 0.39 torsion_flexible C2 N1 C5 C50 120.00 20.00 ! 60/90/120 torsion - Actual value : 118.81 torsion_fixed C10 N1 C5 C4 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_flexible C10 N1 C5 C50 -60.00 20.00 ! 60/90/120 torsion - Actual value : -61.57 torsion_flexible N1 C10 N10 C15 159.00 20.00 ! Descriptive torsion - Actual value : 159.15 torsion_flexible N1 C10 N10 C11 -21.00 20.00 ! Descriptive torsion - Actual value : -21.20 torsion_flexible O10 C10 N10 C15 -21.00 20.00 ! Descriptive torsion - Actual value : -20.88 torsion_flexible O10 C10 N10 C11 159.00 20.00 ! Descriptive torsion - Actual value : 158.77 torsion_flexible C10 N10 C15 C14 131.00 20.00 ! Descriptive torsion - Actual value : 130.99 torsion_flexible C11 N10 C15 C14 -49.00 20.00 ! Descriptive torsion - Actual value : -48.68 torsion_flexible C10 N10 C11 C12 -131.00 20.00 ! Descriptive torsion - Actual value : -131.03 torsion_flexible C15 N10 C11 C12 49.00 20.00 ! Descriptive torsion - Actual value : 48.63 torsion_flexible N10 C15 C14 N13 60.00 20.00 ! 60/90/120 torsion - Actual value : 55.95 torsion_fixed C15 C14 N13 C13 180.00 2.00 ! TRANS torsion - Actual value : 179.01 torsion_flexible C15 C14 N13 C12 -60.00 20.00 ! 60/90/120 torsion - Actual value : -66.85 torsion_flexible C14 N13 C13 C16 -164.00 20.00 ! Descriptive torsion - Actual value : -164.18 torsion_flexible C12 N13 C13 C16 90.00 20.00 ! 60/90/120 torsion - Actual value : 81.23 torsion_flexible C14 N13 C12 C11 60.00 20.00 ! 60/90/120 torsion - Actual value : 66.75 torsion_fixed C13 N13 C12 C11 180.00 2.00 ! TRANS torsion - Actual value : -179.13 torsion_flexible N13 C13 C16 O17 60.00 20.00 ! 60/90/120 torsion - Actual value : 62.15 torsion_flexible N10 C11 C12 N13 -60.00 20.00 ! 60/90/120 torsion - Actual value : -55.75 torsion_flexible C4 C5 C50 C51 -90.00 20.00 ! 60/90/120 torsion - Actual value : -91.23 torsion_flexible C4 C5 C50 C55 90.00 20.00 ! 60/90/120 torsion - Actual value : 88.52 torsion_flexible N1 C5 C50 C51 155.00 20.00 ! Descriptive torsion - Actual value : 154.90 torsion_flexible N1 C5 C50 C55 -25.00 20.00 ! Descriptive torsion - Actual value : -25.35 torsion_fixed C5 C50 C51 C52 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_fixed C55 C50 C51 C52 0.00 2.00 ! CIS torsion - Actual value : 0.29 torsion_fixed C5 C50 C55 C54 180.00 2.00 ! TRANS torsion - Actual value : 179.71 torsion_fixed C51 C50 C55 C54 0.00 2.00 ! CIS torsion - Actual value : -0.55 torsion_fixed C50 C51 C52 C53 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed C51 C52 C53 C54 0.00 2.00 ! CIS torsion - Actual value : 0.03 torsion_fixed C51 C52 C53 BR53 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_fixed C50 C55 C54 C53 0.00 2.00 ! CIS torsion - Actual value : 0.55 torsion_fixed C55 C54 C53 C52 0.00 2.00 ! CIS torsion - Actual value : -0.29 torsion_fixed C55 C54 C53 BR53 180.00 2.00 ! TRANS torsion - Actual value : 179.71 ! ! improper torsion angles ! torsion_fixed C4 C40 N3 C5 35.00 2.00 ! Actual value : 38.35 torsion_fixed C40 C4 C45 C41 0.00 2.00 ! Actual value : -0.14 torsion_fixed C43 C44 C42 BR43 0.00 2.00 ! Actual value : 0.02 torsion_fixed C2 N3 C20 N1 0.00 2.00 ! Actual value : 0.17 torsion_fixed C20 C2 C26 C21 0.00 2.00 ! Actual value : 0.28 torsion_fixed C26 C20 O26 C25 0.00 2.00 ! Actual value : -0.18 torsion_fixed C23 C25 C22 O23 0.00 2.00 ! Actual value : -0.02 torsion_fixed N1 C2 C10 C5 0.00 2.00 ! Actual value : -0.25 torsion_fixed C10 N1 O10 N10 0.00 2.00 ! Actual value : -0.01 torsion_fixed N10 C10 C15 C11 0.00 2.00 ! Actual value : -0.20 torsion_fixed N13 C14 C13 C12 -35.00 2.00 ! Actual value : -38.66 torsion_fixed C5 C4 N1 C50 35.00 2.00 ! Actual value : 34.73 torsion_fixed C50 C5 C51 C55 0.00 2.00 ! Actual value : -0.15 torsion_fixed C53 C52 C54 BR53 0.00 2.00 ! Actual value : 0.00 !