! Filename = ceh_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 05:56:52 2008 for A. Nonymous ! Auto-generated by XPLO2D from file ceh_exp.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue CEH ! centre C1 ! atom S1 C1 C2 C3 N1 C4 C5 C6 O1 O2 \ O3 N2 C7 C8 C9 C10 C11 C12 C13 C14 \ C15 C16 O11 C17 C18 C19 N4 O4 N3 C24 \ O7 C20 C25 C27 C28 C29 O8 N6 C30 C31 \ O9 O10 C21 C22 C23 N5 C26 O5 O6 C32 \ O12 ! fragment_all S1 C1 C2 C3 N1 C4 C5 C6 O1 O2 \ O3 N2 C7 C8 C9 C10 C11 C12 C13 C14 \ C15 C16 O11 C17 C18 C19 N4 O4 N3 C24 \ O7 C20 C25 C27 C28 C29 O8 N6 C30 C31 \ O9 O10 C21 C22 C23 N5 C26 O5 O6 C32 \ O12 ! fragment_sc S1 C1 C2 C3 N1 C4 C5 C6 O1 O2 \ O3 N2 C7 C8 C9 C10 C11 C12 C13 C14 \ C15 C16 O11 C17 C18 C19 N4 O4 N3 C24 \ O7 C20 C25 C27 C28 C29 O8 N6 C30 C31 \ O9 O10 C21 C22 C23 N5 C26 O5 O6 C32 \ O12 ! side-chain S1 C1 C2 C3 N1 C4 C5 C6 O1 O2 \ O3 N2 C7 C8 C9 C10 C11 C12 C13 C14 \ C15 C16 O11 C17 C18 C19 N4 O4 N3 C24 \ O7 C20 C25 C27 C28 C29 O8 N6 C30 C31 \ O9 O10 C21 C22 C23 N5 C26 O5 O6 C32 \ O12 ! ! connectivity ! connect_all S1 C1 C2 C3 N1 C4 S1 connect_all C2 C5 C17 C18 C19 O4 connect_all C3 C6 O1 connect_all C4 C7 N2 C9 C10 C11 C12 C13 C14 C15 C16 C11 connect_all C6 O2 connect_all O3 C8 C7 connect_all C9 O11 connect_all C18 N4 C24 O7 connect_all C19 N3 C27 C28 connect_all C24 C20 C21 C22 C23 O5 connect_all C25 C30 N6 C29 C27 connect_all C29 O8 connect_all C30 C31 O9 connect_all C31 O10 connect_all C22 N5 C26 C32 connect_all C23 O6 connect_all C26 O12 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C2 C3 C6 O1 O1 O2 torsion tor2 S1 C4 C7 N2 O3 N2 C8 C9 C10 C11 C12 C13 C14 C15 \ C16 O11 torsion tor3 C17 C5 C2 C1 S1 C1 C3 N1 C4 C6 O1 O2 O3 N2 C7 C8 \ C9 C10 C11 C12 C13 C14 C15 C16 O11 torsion tor4 C4 C7 N2 C9 C9 C10 C11 C12 C13 C14 C15 C16 O11 torsion tor5 C4 C7 C8 O3 O3 torsion tor6 N2 C9 C10 C11 C11 C12 C13 C14 C15 C16 torsion tor7 C18 C17 C5 C2 S1 C1 C2 C3 N1 C4 C6 O1 O2 O3 N2 C7 \ C8 C9 C10 C11 C12 C13 C14 C15 C16 O11 torsion tor8 N4 C18 C17 C5 S1 C1 C2 C3 N1 C4 C5 C6 O1 O2 O3 N2 \ C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 O11 torsion tor9 C17 C18 C19 O4 O4 N3 C25 C27 C28 C29 O8 N6 C30 C31 \ O9 O10 torsion tor10 C17 C18 N4 C24 C24 O7 C20 C21 C22 C23 N5 C26 O5 \ O6 C32 O12 torsion tor11 C18 C19 N3 C27 C25 C27 C28 C29 O8 N6 C30 C31 O9 \ O10 torsion tor12 C19 N3 C27 C28 C25 C28 C29 O8 N6 C30 C31 O9 O10 torsion tor13 N3 C27 C29 O8 C25 O8 N6 C30 C31 O9 O10 torsion tor14 C29 N6 C30 C31 C25 C31 O9 O10 torsion tor15 C25 C30 C31 O9 O9 O10 torsion tor16 C20 C21 C22 C23 C23 N5 C26 O5 O6 C32 O12 torsion tor17 C21 C22 C23 O5 O5 O6 torsion tor18 C21 C22 N5 C26 C26 C32 O12 torsion tor19 C22 N5 C26 C32 C32 O12 ! ! bond lengths ! bond_distance S1 C1 1.831 0.020 bond_distance S1 C4 1.736 0.020 bond_distance C1 C2 1.341 0.020 bond_distance C2 C3 1.676 0.020 bond_distance C2 C5 1.472 0.020 bond_distance C3 N1 1.104 0.020 bond_distance C3 C6 1.513 0.020 bond_distance N1 C4 1.419 0.020 bond_distance C4 C7 1.553 0.020 bond_distance C5 C17 1.497 0.020 bond_distance C6 O1 1.240 0.020 bond_distance C6 O2 1.247 0.020 bond_distance O3 C8 1.193 0.020 bond_distance N2 C7 1.380 0.020 bond_distance N2 C9 1.412 0.020 bond_distance C7 C8 1.600 0.020 bond_distance C9 C10 1.249 0.020 bond_distance C9 O11 1.375 0.020 bond_distance C10 C11 1.639 0.020 bond_distance C11 C12 1.370 0.020 bond_distance C11 C16 1.354 0.020 bond_distance C12 C13 1.386 0.020 bond_distance C13 C14 1.389 0.020 bond_distance C14 C15 1.390 0.020 bond_distance C15 C16 1.385 0.020 bond_distance C17 C18 1.506 0.020 bond_distance C18 C19 1.505 0.020 bond_distance C18 N4 1.470 0.020 bond_distance C19 O4 1.225 0.020 bond_distance C19 N3 1.399 0.020 bond_distance N4 C24 1.409 0.020 bond_distance N3 C27 1.467 0.020 bond_distance C24 O7 1.247 0.020 bond_distance C24 C20 1.519 0.020 bond_distance C20 C21 1.543 0.020 bond_distance C25 C30 1.540 0.020 bond_distance C27 C28 1.533 0.020 bond_distance C27 C29 1.498 0.020 bond_distance C29 O8 1.183 0.020 bond_distance C29 N6 1.390 0.020 bond_distance N6 C30 1.447 0.020 bond_distance C30 C31 1.510 0.020 bond_distance C31 O9 1.250 0.020 bond_distance C31 O10 1.228 0.020 bond_distance C21 C22 1.561 0.020 bond_distance C22 C23 1.558 0.020 bond_distance C22 N5 1.441 0.020 bond_distance C23 O5 1.256 0.020 bond_distance C23 O6 1.252 0.020 bond_distance N5 C26 1.359 0.020 bond_distance C26 C32 1.533 0.020 bond_distance C26 O12 1.220 0.020 ! ! bond angles ! bond_angle C1 S1 C4 94.80 2.00 bond_angle S1 C1 C2 111.75 2.00 bond_angle C1 C2 C3 122.25 2.00 bond_angle C1 C2 C5 119.57 2.00 bond_angle C3 C2 C5 118.10 2.00 bond_angle C2 C3 N1 125.66 2.00 bond_angle C2 C3 C6 115.52 2.00 bond_angle N1 C3 C6 118.81 2.00 bond_angle C3 N1 C4 117.92 2.00 bond_angle S1 C4 N1 119.94 2.00 bond_angle S1 C4 C7 108.86 2.00 bond_angle N1 C4 C7 108.86 2.00 bond_angle C2 C5 C17 95.50 2.00 bond_angle C3 C6 O1 118.24 2.00 bond_angle C3 C6 O2 125.47 2.00 bond_angle O1 C6 O2 116.26 2.00 bond_angle C7 N2 C9 129.80 2.00 bond_angle C4 C7 N2 112.84 2.00 bond_angle C4 C7 C8 105.74 2.00 bond_angle N2 C7 C8 110.32 2.00 bond_angle O3 C8 C7 122.75 2.00 bond_angle N2 C9 C10 126.46 2.00 bond_angle N2 C9 O11 107.47 2.00 bond_angle C10 C9 O11 126.07 2.00 bond_angle C9 C10 C11 114.95 2.00 bond_angle C10 C11 C12 114.15 2.00 bond_angle C10 C11 C16 122.87 2.00 bond_angle C12 C11 C16 122.96 2.00 bond_angle C11 C12 C13 118.40 2.00 bond_angle C12 C13 C14 119.86 2.00 bond_angle C13 C14 C15 119.95 2.00 bond_angle C14 C15 C16 119.45 2.00 bond_angle C11 C16 C15 119.01 2.00 bond_angle C5 C17 C18 119.74 2.00 bond_angle C17 C18 C19 100.55 2.00 bond_angle C17 C18 N4 110.29 2.00 bond_angle C19 C18 N4 118.82 2.00 bond_angle C18 C19 O4 123.08 2.00 bond_angle C18 C19 N3 117.90 2.00 bond_angle O4 C19 N3 119.00 2.00 bond_angle C18 N4 C24 119.30 2.00 bond_angle C19 N3 C27 117.35 2.00 bond_angle N4 C24 O7 106.56 2.00 bond_angle N4 C24 C20 105.71 2.00 bond_angle O7 C24 C20 147.73 2.00 bond_angle C24 C20 C21 111.01 2.00 bond_angle N3 C27 C28 105.05 2.00 bond_angle N3 C27 C29 109.16 2.00 bond_angle C28 C27 C29 113.06 2.00 bond_angle C27 C29 O8 121.91 2.00 bond_angle C27 C29 N6 111.23 2.00 bond_angle O8 C29 N6 126.85 2.00 bond_angle C29 N6 C30 118.75 2.00 bond_angle C25 C30 N6 113.32 2.00 bond_angle C25 C30 C31 99.39 2.00 bond_angle N6 C30 C31 112.88 2.00 bond_angle C30 C31 O9 119.15 2.00 bond_angle C30 C31 O10 115.06 2.00 bond_angle O9 C31 O10 125.65 2.00 bond_angle C20 C21 C22 107.64 2.00 bond_angle C21 C22 C23 104.78 2.00 bond_angle C21 C22 N5 114.03 2.00 bond_angle C23 C22 N5 112.56 2.00 bond_angle C22 C23 O5 117.12 2.00 bond_angle C22 C23 O6 115.64 2.00 bond_angle O5 C23 O6 127.24 2.00 bond_angle C22 N5 C26 132.71 2.00 bond_angle N5 C26 C32 118.16 2.00 bond_angle N5 C26 O12 118.67 2.00 bond_angle C32 C26 O12 113.54 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_flexible C4 S1 C1 C2 -44.00 20.00 ! Descriptive torsion - Actual value : -44.11 torsion_flexible C1 S1 C4 N1 60.00 20.00 ! 60/90/120 torsion - Actual value : 58.86 torsion_fixed C1 S1 C4 C7 180.00 2.00 ! TRANS torsion - Actual value : -174.91 torsion_flexible S1 C1 C2 C3 23.00 20.00 ! Descriptive torsion - Actual value : 22.82 torsion_flexible S1 C1 C2 C5 -154.00 20.00 ! Descriptive torsion - Actual value : -153.75 torsion_fixed C1 C2 C3 N1 0.00 2.00 ! CIS torsion - Actual value : 2.15 torsion_fixed C1 C2 C3 C6 180.00 2.00 ! TRANS torsion - Actual value : -178.76 torsion_fixed C5 C2 C3 N1 180.00 2.00 ! TRANS torsion - Actual value : 178.77 torsion_fixed C5 C2 C3 C6 0.00 2.00 ! CIS torsion - Actual value : -2.14 torsion_flexible C1 C2 C5 C17 78.00 20.00 ! Descriptive torsion - Actual value : 77.70 torsion_flexible C3 C2 C5 C17 -90.00 20.00 ! 60/90/120 torsion - Actual value : -99.01 torsion_fixed C2 C3 N1 C4 0.00 2.00 ! CIS torsion - Actual value : 6.36 torsion_fixed C6 C3 N1 C4 180.00 2.00 ! TRANS torsion - Actual value : -172.70 torsion_flexible C2 C3 C6 O1 -153.00 20.00 ! Descriptive torsion - Actual value : -153.33 torsion_flexible C2 C3 C6 O2 29.00 20.00 ! Descriptive torsion - Actual value : 28.64 torsion_flexible N1 C3 C6 O1 26.00 20.00 ! Descriptive torsion - Actual value : 25.82 torsion_flexible N1 C3 C6 O2 -152.00 20.00 ! Descriptive torsion - Actual value : -152.20 torsion_flexible C3 N1 C4 S1 -44.00 20.00 ! Descriptive torsion - Actual value : -43.76 torsion_flexible C3 N1 C4 C7 -170.00 20.00 ! Descriptive torsion - Actual value : -169.99 torsion_flexible S1 C4 C7 N2 -60.00 20.00 ! 60/90/120 torsion - Actual value : -55.95 torsion_fixed S1 C4 C7 C8 180.00 2.00 ! TRANS torsion - Actual value : -176.63 torsion_flexible N1 C4 C7 N2 76.00 20.00 ! Descriptive torsion - Actual value : 76.43 torsion_flexible N1 C4 C7 C8 -44.00 20.00 ! Descriptive torsion - Actual value : -44.25 torsion_flexible C2 C5 C17 C18 -158.00 20.00 ! Descriptive torsion - Actual value : -157.60 torsion_flexible C9 N2 C7 C4 120.00 20.00 ! 60/90/120 torsion - Actual value : 115.44 torsion_flexible C9 N2 C7 C8 -120.00 20.00 ! 60/90/120 torsion - Actual value : -126.54 torsion_fixed C7 N2 C9 C10 180.00 2.00 ! TRANS torsion - Actual value : -179.51 torsion_fixed C7 N2 C9 O11 0.00 2.00 ! CIS torsion - Actual value : -0.17 torsion_flexible C4 C7 C8 O3 107.00 20.00 ! Descriptive torsion - Actual value : 106.70 torsion_flexible N2 C7 C8 O3 -16.00 20.00 ! Descriptive torsion - Actual value : -15.60 torsion_flexible N2 C9 C10 C11 120.00 20.00 ! 60/90/120 torsion - Actual value : 113.07 torsion_flexible O11 C9 C10 C11 -60.00 20.00 ! 60/90/120 torsion - Actual value : -66.14 torsion_fixed C9 C10 C11 C12 0.00 2.00 ! CIS torsion - Actual value : 7.29 torsion_fixed C9 C10 C11 C16 180.00 2.00 ! TRANS torsion - Actual value : -171.06 torsion_fixed C10 C11 C12 C13 180.00 2.00 ! TRANS torsion - Actual value : -179.20 torsion_fixed C16 C11 C12 C13 0.00 2.00 ! CIS torsion - Actual value : -0.85 torsion_fixed C10 C11 C16 C15 180.00 2.00 ! TRANS torsion - Actual value : -176.85 torsion_fixed C12 C11 C16 C15 0.00 2.00 ! CIS torsion - Actual value : 4.94 torsion_fixed C11 C12 C13 C14 0.00 2.00 ! CIS torsion - Actual value : -0.67 torsion_fixed C12 C13 C14 C15 0.00 2.00 ! CIS torsion - Actual value : -1.95 torsion_fixed C13 C14 C15 C16 0.00 2.00 ! CIS torsion - Actual value : 6.02 torsion_fixed C14 C15 C16 C11 0.00 2.00 ! CIS torsion - Actual value : -7.44 torsion_fixed C5 C17 C18 C19 180.00 2.00 ! TRANS torsion - Actual value : -179.36 torsion_flexible C5 C17 C18 N4 -60.00 20.00 ! 60/90/120 torsion - Actual value : -53.08 torsion_flexible C17 C18 C19 O4 -72.00 20.00 ! Descriptive torsion - Actual value : -72.29 torsion_flexible C17 C18 C19 N3 107.00 20.00 ! Descriptive torsion - Actual value : 106.59 torsion_flexible N4 C18 C19 O4 167.00 20.00 ! Descriptive torsion - Actual value : 167.38 torsion_flexible N4 C18 C19 N3 -14.00 20.00 ! Descriptive torsion - Actual value : -13.75 torsion_flexible C17 C18 N4 C24 168.00 20.00 ! Descriptive torsion - Actual value : 167.83 torsion_flexible C19 C18 N4 C24 -77.00 20.00 ! Descriptive torsion - Actual value : -76.94 torsion_flexible C18 C19 N3 C27 -169.00 20.00 ! Descriptive torsion - Actual value : -169.04 torsion_fixed O4 C19 N3 C27 0.00 2.00 ! CIS torsion - Actual value : 9.89 torsion_fixed C18 N4 C24 O7 0.00 2.00 ! CIS torsion - Actual value : 7.18 torsion_fixed C18 N4 C24 C20 180.00 2.00 ! TRANS torsion - Actual value : -173.28 torsion_flexible C19 N3 C27 C28 -170.00 20.00 ! Descriptive torsion - Actual value : -169.65 torsion_flexible C19 N3 C27 C29 60.00 20.00 ! 60/90/120 torsion - Actual value : 68.82 torsion_fixed N4 C24 C20 C21 180.00 2.00 ! TRANS torsion - Actual value : 171.00 torsion_fixed O7 C24 C20 C21 0.00 2.00 ! CIS torsion - Actual value : -9.83 torsion_fixed C24 C20 C21 C22 180.00 2.00 ! TRANS torsion - Actual value : -178.03 torsion_flexible N3 C27 C29 O8 27.00 20.00 ! Descriptive torsion - Actual value : 27.01 torsion_flexible N3 C27 C29 N6 -152.00 20.00 ! Descriptive torsion - Actual value : -151.93 torsion_flexible C28 C27 C29 O8 -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.53 torsion_flexible C28 C27 C29 N6 90.00 20.00 ! 60/90/120 torsion - Actual value : 91.54 torsion_fixed C27 C29 N6 C30 180.00 2.00 ! TRANS torsion - Actual value : -171.45 torsion_fixed O8 C29 N6 C30 0.00 2.00 ! CIS torsion - Actual value : 9.68 torsion_fixed C29 N6 C30 C25 180.00 2.00 ! TRANS torsion - Actual value : -179.58 torsion_flexible C29 N6 C30 C31 60.00 20.00 ! 60/90/120 torsion - Actual value : 68.41 torsion_flexible C25 C30 C31 O9 -120.00 20.00 ! 60/90/120 torsion - Actual value : -111.83 torsion_flexible C25 C30 C31 O10 60.00 20.00 ! 60/90/120 torsion - Actual value : 64.21 torsion_fixed N6 C30 C31 O9 0.00 2.00 ! CIS torsion - Actual value : 8.52 torsion_fixed N6 C30 C31 O10 180.00 2.00 ! TRANS torsion - Actual value : -175.44 torsion_flexible C20 C21 C22 C23 -45.00 20.00 ! Descriptive torsion - Actual value : -44.66 torsion_flexible C20 C21 C22 N5 -168.00 20.00 ! Descriptive torsion - Actual value : -168.17 torsion_flexible C21 C22 C23 O5 -46.00 20.00 ! Descriptive torsion - Actual value : -46.20 torsion_flexible C21 C22 C23 O6 133.00 20.00 ! Descriptive torsion - Actual value : 133.49 torsion_flexible N5 C22 C23 O5 78.00 20.00 ! Descriptive torsion - Actual value : 78.25 torsion_flexible N5 C22 C23 O6 -102.00 20.00 ! Descriptive torsion - Actual value : -102.06 torsion_flexible C21 C22 N5 C26 90.00 20.00 ! 60/90/120 torsion - Actual value : 97.22 torsion_flexible C23 C22 N5 C26 -22.00 20.00 ! Descriptive torsion - Actual value : -21.96 torsion_flexible C22 N5 C26 C32 136.00 20.00 ! Descriptive torsion - Actual value : 136.41 torsion_flexible C22 N5 C26 O12 -80.00 20.00 ! Descriptive torsion - Actual value : -79.60 ! ! improper torsion angles ! torsion_fixed C2 C1 C3 C5 0.00 2.00 ! Actual value : 2.01 torsion_fixed C3 C2 N1 C6 0.00 2.00 ! Actual value : -0.59 torsion_fixed C4 S1 N1 C7 -35.00 2.00 ! Actual value : -33.64 torsion_fixed C6 C3 O1 O2 0.00 2.00 ! Actual value : 1.04 torsion_fixed C7 C4 N2 C8 35.00 2.00 ! Actual value : 37.85 torsion_fixed C9 N2 C10 O11 0.00 2.00 ! Actual value : -0.44 torsion_fixed C11 C10 C12 C16 0.00 2.00 ! Actual value : 0.87 torsion_fixed C18 C17 C19 N4 -35.00 2.00 ! Actual value : -30.13 torsion_fixed C19 C18 O4 N3 0.00 2.00 ! Actual value : -0.68 torsion_fixed C24 N4 O7 C20 0.00 2.00 ! Actual value : -0.30 torsion_fixed C27 N3 C28 C29 35.00 2.00 ! Actual value : 33.87 torsion_fixed C29 C27 O8 N6 0.00 2.00 ! Actual value : 0.68 torsion_fixed C30 C25 N6 C31 -35.00 2.00 ! Actual value : -39.19 torsion_fixed C31 C30 O9 O10 0.00 2.00 ! Actual value : -2.29 torsion_fixed C22 C21 C23 N5 35.00 2.00 ! Actual value : 30.20 torsion_fixed C23 C22 O5 O6 0.00 2.00 ! Actual value : -0.18 torsion_fixed C26 N5 C32 O12 -35.00 2.00 ! Actual value : -19.42 !