! Filename = r13_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 15:39:15 2008 for A. Nonymous ! Auto-generated by XPLO2D from file r13_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue R13 ! centre C1 ! atom C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 \ C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 \ C21 C22 C23 O1 O2 ! fragment_all C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 \ C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 \ C21 C22 C23 O1 O2 ! fragment_sc C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 \ C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 \ C21 C22 C23 O1 O2 ! side-chain C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 \ C11 C12 C13 C14 C15 C16 C17 C18 C19 C20 \ C21 C22 C23 O1 O2 ! ! connectivity ! connect_all C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C1 C20 connect_all C1 C21 connect_all C4 C18 connect_all C4 C19 connect_all C5 C10 connect_all C8 C11 C12 C13 C14 C15 C16 C17 O1 connect_all C11 C22 connect_all C15 C23 connect_all C17 O2 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C7 C8 C11 C12 C12 C13 C14 C15 C16 C17 C22 C23 O1 \ O2 torsion tor2 C14 C15 C16 C17 C17 O1 O2 ! ! bond lengths ! bond_distance C1 C2 1.527 0.020 bond_distance C1 C10 1.507 0.020 bond_distance C1 C20 1.529 0.020 bond_distance C1 C21 1.529 0.020 bond_distance C2 C3 1.533 0.020 bond_distance C3 C4 1.526 0.020 bond_distance C4 C5 1.507 0.020 bond_distance C4 C18 1.530 0.020 bond_distance C4 C19 1.529 0.020 bond_distance C5 C6 1.392 0.020 bond_distance C5 C10 1.378 0.020 bond_distance C6 C7 1.374 0.020 bond_distance C7 C8 1.399 0.020 bond_distance C8 C9 1.396 0.020 bond_distance C8 C11 1.469 0.020 bond_distance C9 C10 1.385 0.020 bond_distance C11 C12 1.354 0.020 bond_distance C11 C22 1.508 0.020 bond_distance C12 C13 1.409 0.020 bond_distance C13 C14 1.360 0.020 bond_distance C14 C15 1.406 0.020 bond_distance C15 C16 1.361 0.020 bond_distance C15 C23 1.507 0.020 bond_distance C16 C17 1.411 0.020 bond_distance C17 O1 1.216 0.020 bond_distance C17 O2 1.350 0.020 ! ! bond angles ! bond_angle C2 C1 C10 110.63 2.00 bond_angle C2 C1 C20 109.24 2.00 bond_angle C2 C1 C21 109.26 2.00 bond_angle C10 C1 C20 109.22 2.00 bond_angle C10 C1 C21 109.21 2.00 bond_angle C20 C1 C21 109.26 2.00 bond_angle C1 C2 C3 108.35 2.00 bond_angle C2 C3 C4 108.40 2.00 bond_angle C3 C4 C5 110.63 2.00 bond_angle C3 C4 C18 109.28 2.00 bond_angle C3 C4 C19 109.23 2.00 bond_angle C5 C4 C18 109.20 2.00 bond_angle C5 C4 C19 109.28 2.00 bond_angle C18 C4 C19 109.19 2.00 bond_angle C4 C5 C6 117.57 2.00 bond_angle C4 C5 C10 122.48 2.00 bond_angle C6 C5 C10 119.94 2.00 bond_angle C5 C6 C7 120.78 2.00 bond_angle C6 C7 C8 119.62 2.00 bond_angle C7 C8 C9 119.35 2.00 bond_angle C7 C8 C11 120.31 2.00 bond_angle C9 C8 C11 120.33 2.00 bond_angle C8 C9 C10 120.41 2.00 bond_angle C1 C10 C5 122.50 2.00 bond_angle C1 C10 C9 117.62 2.00 bond_angle C5 C10 C9 119.88 2.00 bond_angle C8 C11 C12 120.03 2.00 bond_angle C8 C11 C22 119.99 2.00 bond_angle C12 C11 C22 119.98 2.00 bond_angle C11 C12 C13 120.04 2.00 bond_angle C12 C13 C14 120.07 2.00 bond_angle C13 C14 C15 120.10 2.00 bond_angle C14 C15 C16 120.06 2.00 bond_angle C14 C15 C23 119.95 2.00 bond_angle C16 C15 C23 119.99 2.00 bond_angle C15 C16 C17 119.99 2.00 bond_angle C16 C17 O1 120.04 2.00 bond_angle C16 C17 O2 120.00 2.00 bond_angle O1 C17 O2 119.97 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_flexible C10 C1 C2 C3 60.00 20.00 ! 60/90/120 torsion - Actual value : 51.22 torsion_flexible C20 C1 C2 C3 -60.00 20.00 ! 60/90/120 torsion - Actual value : -69.04 torsion_fixed C21 C1 C2 C3 180.00 2.00 ! TRANS torsion - Actual value : 171.48 torsion_flexible C2 C1 C10 C5 -18.00 20.00 ! Descriptive torsion - Actual value : -18.06 torsion_flexible C2 C1 C10 C9 162.00 20.00 ! Descriptive torsion - Actual value : 162.40 torsion_flexible C20 C1 C10 C5 102.00 20.00 ! Descriptive torsion - Actual value : 102.21 torsion_flexible C20 C1 C10 C9 -77.00 20.00 ! Descriptive torsion - Actual value : -77.33 torsion_flexible C21 C1 C10 C5 -138.00 20.00 ! Descriptive torsion - Actual value : -138.35 torsion_flexible C21 C1 C10 C9 42.00 20.00 ! Descriptive torsion - Actual value : 42.11 torsion_flexible C1 C2 C3 C4 -60.00 20.00 ! 60/90/120 torsion - Actual value : -69.90 torsion_flexible C2 C3 C4 C5 60.00 20.00 ! 60/90/120 torsion - Actual value : 51.20 torsion_flexible C2 C3 C4 C18 -60.00 20.00 ! 60/90/120 torsion - Actual value : -69.07 torsion_fixed C2 C3 C4 C19 180.00 2.00 ! TRANS torsion - Actual value : 171.53 torsion_flexible C3 C4 C5 C6 162.00 20.00 ! Descriptive torsion - Actual value : 162.31 torsion_flexible C3 C4 C5 C10 -18.00 20.00 ! Descriptive torsion - Actual value : -18.00 torsion_flexible C18 C4 C5 C6 -77.00 20.00 ! Descriptive torsion - Actual value : -77.37 torsion_flexible C18 C4 C5 C10 102.00 20.00 ! Descriptive torsion - Actual value : 102.32 torsion_flexible C19 C4 C5 C6 42.00 20.00 ! Descriptive torsion - Actual value : 42.01 torsion_flexible C19 C4 C5 C10 -138.00 20.00 ! Descriptive torsion - Actual value : -138.30 torsion_fixed C4 C5 C6 C7 180.00 2.00 ! TRANS torsion - Actual value : 179.34 torsion_fixed C10 C5 C6 C7 0.00 2.00 ! CIS torsion - Actual value : -0.36 torsion_fixed C4 C5 C10 C1 0.00 2.00 ! CIS torsion - Actual value : 1.06 torsion_fixed C4 C5 C10 C9 180.00 2.00 ! TRANS torsion - Actual value : -179.41 torsion_fixed C6 C5 C10 C1 180.00 2.00 ! TRANS torsion - Actual value : -179.26 torsion_fixed C6 C5 C10 C9 0.00 2.00 ! CIS torsion - Actual value : 0.27 torsion_fixed C5 C6 C7 C8 0.00 2.00 ! CIS torsion - Actual value : 0.02 torsion_fixed C6 C7 C8 C9 0.00 2.00 ! CIS torsion - Actual value : 0.41 torsion_fixed C6 C7 C8 C11 180.00 2.00 ! TRANS torsion - Actual value : -179.89 torsion_fixed C7 C8 C9 C10 0.00 2.00 ! CIS torsion - Actual value : -0.50 torsion_fixed C11 C8 C9 C10 180.00 2.00 ! TRANS torsion - Actual value : 179.80 torsion_flexible C7 C8 C11 C12 60.00 20.00 ! 60/90/120 torsion - Actual value : 60.05 torsion_flexible C7 C8 C11 C22 -120.00 20.00 ! 60/90/120 torsion - Actual value : -119.98 torsion_flexible C9 C8 C11 C12 -120.00 20.00 ! 60/90/120 torsion - Actual value : -120.25 torsion_flexible C9 C8 C11 C22 60.00 20.00 ! 60/90/120 torsion - Actual value : 59.72 torsion_fixed C8 C9 C10 C1 180.00 2.00 ! TRANS torsion - Actual value : 179.71 torsion_fixed C8 C9 C10 C5 0.00 2.00 ! CIS torsion - Actual value : 0.16 torsion_fixed C8 C11 C12 C13 180.00 2.00 ! TRANS torsion - Actual value : 174.18 torsion_fixed C22 C11 C12 C13 0.00 2.00 ! CIS torsion - Actual value : -5.78 torsion_fixed C11 C12 C13 C14 180.00 2.00 ! TRANS torsion - Actual value : -174.50 torsion_fixed C12 C13 C14 C15 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C13 C14 C15 C16 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C13 C14 C15 C23 0.00 2.00 ! CIS torsion - Actual value : -0.11 torsion_flexible C14 C15 C16 C17 -163.00 20.00 ! Descriptive torsion - Actual value : -162.52 torsion_flexible C23 C15 C16 C17 18.00 20.00 ! Descriptive torsion - Actual value : 17.60 torsion_fixed C15 C16 C17 O1 0.00 2.00 ! CIS torsion - Actual value : 6.73 torsion_fixed C15 C16 C17 O2 180.00 2.00 ! TRANS torsion - Actual value : -173.29 ! ! improper torsion angles ! torsion_fixed C1 C2 C10 C20 35.00 2.00 ! Actual value : 35.50 torsion_fixed C4 C3 C5 C18 35.00 2.00 ! Actual value : 35.49 torsion_fixed C5 C4 C6 C10 0.00 2.00 ! Actual value : -0.17 torsion_fixed C8 C7 C9 C11 0.00 2.00 ! Actual value : -0.18 torsion_fixed C10 C1 C5 C9 0.00 2.00 ! Actual value : 0.27 torsion_fixed C11 C8 C12 C22 0.00 2.00 ! Actual value : -0.02 torsion_fixed C15 C14 C16 C23 0.00 2.00 ! Actual value : -0.07 torsion_fixed C17 C16 O1 O2 0.00 2.00 ! Actual value : -0.01 !