! Filename = mgr_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 19:27:41 2008 for A. Nonymous ! Auto-generated by XPLO2D from file mgr_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue MGR ! centre C1 ! atom C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 \ C11 C12 C13 C14 C15 C16 C17 C18 C19 C22 \ C23 C24 C25 N2 N3 ! fragment_all C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 \ C11 C12 C13 C14 C15 C16 C17 C18 C19 C22 \ C23 C24 C25 N2 N3 ! fragment_sc C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 \ C11 C12 C13 C14 C15 C16 C17 C18 C19 C22 \ C23 C24 C25 N2 N3 ! side-chain C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 \ C11 C12 C13 C14 C15 C16 C17 C18 C19 C22 \ C23 C24 C25 N2 N3 ! ! connectivity ! connect_all C1 C2 C3 C4 C5 C6 C7 C2 connect_all C1 C8 C9 C10 C11 C12 C13 C8 connect_all C1 C14 C15 C16 C17 C18 C19 C14 connect_all C11 N2 C22 connect_all C17 N3 C24 connect_all C23 N2 connect_all C25 N3 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C8 C1 C2 C3 C3 C4 C5 C6 C7 torsion tor2 C2 C1 C8 C9 C9 C10 C11 C12 C13 C22 C23 N2 ! ! bond lengths ! bond_distance C1 C2 1.472 0.020 bond_distance C1 C8 1.418 0.020 bond_distance C1 C14 1.418 0.020 bond_distance C2 C3 1.400 0.020 bond_distance C2 C7 1.400 0.020 bond_distance C3 C4 1.378 0.020 bond_distance C4 C5 1.385 0.020 bond_distance C5 C6 1.385 0.020 bond_distance C6 C7 1.379 0.020 bond_distance C8 C9 1.407 0.020 bond_distance C8 C13 1.407 0.020 bond_distance C9 C10 1.361 0.020 bond_distance C10 C11 1.403 0.020 bond_distance C11 C12 1.404 0.020 bond_distance C11 N2 1.359 0.020 bond_distance C12 C13 1.360 0.020 bond_distance C14 C15 1.407 0.020 bond_distance C14 C19 1.407 0.020 bond_distance C15 C16 1.361 0.020 bond_distance C16 C17 1.403 0.020 bond_distance C17 C18 1.403 0.020 bond_distance C17 N3 1.360 0.020 bond_distance C18 C19 1.361 0.020 bond_distance C22 N2 1.465 0.020 bond_distance C23 N2 1.465 0.020 bond_distance C24 N3 1.465 0.020 bond_distance C25 N3 1.465 0.020 ! ! bond angles ! bond_angle C2 C1 C8 119.99 2.00 bond_angle C2 C1 C14 120.01 2.00 bond_angle C8 C1 C14 120.00 2.00 bond_angle C1 C2 C3 120.17 2.00 bond_angle C1 C2 C7 120.17 2.00 bond_angle C3 C2 C7 119.66 2.00 bond_angle C2 C3 C4 119.83 2.00 bond_angle C3 C4 C5 120.17 2.00 bond_angle C4 C5 C6 120.37 2.00 bond_angle C5 C6 C7 120.18 2.00 bond_angle C2 C7 C6 119.78 2.00 bond_angle C1 C8 C9 120.04 2.00 bond_angle C1 C8 C13 120.05 2.00 bond_angle C9 C8 C13 119.91 2.00 bond_angle C8 C9 C10 119.95 2.00 bond_angle C9 C10 C11 120.05 2.00 bond_angle C10 C11 C12 120.08 2.00 bond_angle C10 C11 N2 119.97 2.00 bond_angle C12 C11 N2 119.96 2.00 bond_angle C11 C12 C13 120.03 2.00 bond_angle C8 C13 C12 119.98 2.00 bond_angle C1 C14 C15 120.03 2.00 bond_angle C1 C14 C19 120.02 2.00 bond_angle C15 C14 C19 119.96 2.00 bond_angle C14 C15 C16 119.93 2.00 bond_angle C15 C16 C17 120.07 2.00 bond_angle C16 C17 C18 120.08 2.00 bond_angle C16 C17 N3 119.99 2.00 bond_angle C18 C17 N3 119.92 2.00 bond_angle C17 C18 C19 120.06 2.00 bond_angle C14 C19 C18 119.90 2.00 bond_angle C11 N2 C22 120.02 2.00 bond_angle C11 N2 C23 120.03 2.00 bond_angle C22 N2 C23 119.95 2.00 bond_angle C17 N3 C24 119.97 2.00 bond_angle C17 N3 C25 120.01 2.00 bond_angle C24 N3 C25 120.01 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_flexible C8 C1 C2 C3 -120.00 20.00 ! 60/90/120 torsion - Actual value : -114.97 torsion_flexible C8 C1 C2 C7 60.00 20.00 ! 60/90/120 torsion - Actual value : 64.71 torsion_flexible C14 C1 C2 C3 60.00 20.00 ! 60/90/120 torsion - Actual value : 65.05 torsion_flexible C14 C1 C2 C7 -120.00 20.00 ! 60/90/120 torsion - Actual value : -115.27 torsion_flexible C2 C1 C8 C9 -60.00 20.00 ! 60/90/120 torsion - Actual value : -64.99 torsion_flexible C2 C1 C8 C13 120.00 20.00 ! 60/90/120 torsion - Actual value : 114.99 torsion_flexible C14 C1 C8 C9 120.00 20.00 ! 60/90/120 torsion - Actual value : 114.99 torsion_flexible C14 C1 C8 C13 -60.00 20.00 ! 60/90/120 torsion - Actual value : -65.03 torsion_fixed C2 C1 C14 C15 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C2 C1 C14 C19 180.00 2.00 ! TRANS torsion - Actual value : 179.73 torsion_fixed C8 C1 C14 C15 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C8 C1 C14 C19 0.00 2.00 ! CIS torsion - Actual value : -0.25 torsion_fixed C1 C2 C3 C4 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C7 C2 C3 C4 0.00 2.00 ! CIS torsion - Actual value : 0.33 torsion_fixed C1 C2 C7 C6 180.00 2.00 ! TRANS torsion - Actual value : 179.70 torsion_fixed C3 C2 C7 C6 0.00 2.00 ! CIS torsion - Actual value : -0.61 torsion_fixed C2 C3 C4 C5 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_fixed C3 C4 C5 C6 0.00 2.00 ! CIS torsion - Actual value : 0.04 torsion_fixed C4 C5 C6 C7 0.00 2.00 ! CIS torsion - Actual value : -0.33 torsion_fixed C5 C6 C7 C2 0.00 2.00 ! CIS torsion - Actual value : 0.61 torsion_fixed C1 C8 C9 C10 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed C13 C8 C9 C10 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C1 C8 C13 C12 180.00 2.00 ! TRANS torsion - Actual value : 179.74 torsion_fixed C9 C8 C13 C12 0.00 2.00 ! CIS torsion - Actual value : -0.29 torsion_fixed C8 C9 C10 C11 0.00 2.00 ! CIS torsion - Actual value : 0.03 torsion_fixed C9 C10 C11 C12 0.00 2.00 ! CIS torsion - Actual value : 0.22 torsion_fixed C9 C10 C11 N2 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed C10 C11 C12 C13 0.00 2.00 ! CIS torsion - Actual value : -0.51 torsion_fixed N2 C11 C12 C13 180.00 2.00 ! TRANS torsion - Actual value : 179.74 torsion_fixed C10 C11 N2 C22 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C10 C11 N2 C23 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C12 C11 N2 C22 180.00 2.00 ! TRANS torsion - Actual value : 179.73 torsion_fixed C12 C11 N2 C23 0.00 2.00 ! CIS torsion - Actual value : -0.25 torsion_fixed C11 C12 C13 C8 0.00 2.00 ! CIS torsion - Actual value : 0.54 torsion_fixed C1 C14 C15 C16 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C19 C14 C15 C16 0.00 2.00 ! CIS torsion - Actual value : 0.26 torsion_fixed C1 C14 C19 C18 180.00 2.00 ! TRANS torsion - Actual value : 179.75 torsion_fixed C15 C14 C19 C18 0.00 2.00 ! CIS torsion - Actual value : -0.50 torsion_fixed C14 C15 C16 C17 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed C15 C16 C17 C18 0.00 2.00 ! CIS torsion - Actual value : 0.04 torsion_fixed C15 C16 C17 N3 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed C16 C17 C18 C19 0.00 2.00 ! CIS torsion - Actual value : -0.28 torsion_fixed N3 C17 C18 C19 180.00 2.00 ! TRANS torsion - Actual value : 179.81 torsion_fixed C16 C17 N3 C24 0.00 2.00 ! CIS torsion - Actual value : -5.90 torsion_fixed C16 C17 N3 C25 180.00 2.00 ! TRANS torsion - Actual value : 174.00 torsion_fixed C18 C17 N3 C24 180.00 2.00 ! TRANS torsion - Actual value : 174.01 torsion_fixed C18 C17 N3 C25 0.00 2.00 ! CIS torsion - Actual value : -6.08 torsion_fixed C17 C18 C19 C14 0.00 2.00 ! CIS torsion - Actual value : 0.51 ! ! improper torsion angles ! torsion_fixed C1 C2 C8 C14 0.00 2.00 ! Actual value : 0.01 torsion_fixed C2 C1 C3 C7 0.00 2.00 ! Actual value : -0.18 torsion_fixed C8 C1 C9 C13 0.00 2.00 ! Actual value : -0.01 torsion_fixed C11 C10 C12 N2 0.00 2.00 ! Actual value : -0.14 torsion_fixed C14 C1 C15 C19 0.00 2.00 ! Actual value : -0.14 torsion_fixed C17 C16 C18 N3 0.00 2.00 ! Actual value : -0.05 torsion_fixed N2 C11 C22 C23 0.00 2.00 ! Actual value : 0.01 torsion_fixed N3 C17 C24 C25 0.00 2.00 ! Actual value : -0.05 !