! Filename = hm2_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 06:44:28 2008 for A. Nonymous ! Auto-generated by XPLO2D from file hm2_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue HM2 ! centre C1 ! atom N1 N2 N3 N4 C1 C2 C3 C4 C5 C6 \ C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 \ C17 C18 CL1 ! fragment_all N1 N2 N3 N4 C1 C2 C3 C4 C5 C6 \ C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 \ C17 C18 CL1 ! fragment_sc N1 N2 N3 N4 C1 C2 C3 C4 C5 C6 \ C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 \ C17 C18 CL1 ! side-chain N1 N2 N3 N4 C1 C2 C3 C4 C5 C6 \ C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 \ C17 C18 CL1 ! ! connectivity ! connect_all N1 C1 C2 C3 C4 C5 N1 connect_all N2 C6 N3 C8 C9 C7 N2 connect_all N4 C7 connect_all N4 C10 C11 C12 C13 C14 C15 C16 C17 C12 connect_all C5 C6 connect_all C8 C18 connect_all C9 CL1 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C10 C11 C12 C13 C13 C14 C15 C16 C17 ! ! bond lengths ! bond_distance N1 C1 1.316 0.020 bond_distance N1 C5 1.327 0.020 bond_distance N2 C6 1.326 0.020 bond_distance N2 C7 1.327 0.020 bond_distance N3 C6 1.325 0.020 bond_distance N3 C8 1.324 0.020 bond_distance N4 C7 1.386 0.020 bond_distance N4 C10 1.465 0.020 bond_distance C1 C2 1.384 0.020 bond_distance C2 C3 1.387 0.020 bond_distance C3 C4 1.384 0.020 bond_distance C4 C5 1.392 0.020 bond_distance C5 C6 1.484 0.020 bond_distance C7 C9 1.399 0.020 bond_distance C8 C9 1.382 0.020 bond_distance C8 C18 1.507 0.020 bond_distance C9 CL1 1.736 0.020 bond_distance C10 C11 1.530 0.020 bond_distance C11 C12 1.507 0.020 bond_distance C12 C13 1.383 0.020 bond_distance C12 C17 1.383 0.020 bond_distance C13 C14 1.383 0.020 bond_distance C14 C15 1.382 0.020 bond_distance C15 C16 1.382 0.020 bond_distance C16 C17 1.382 0.020 ! ! bond angles ! bond_angle C1 N1 C5 121.67 2.00 bond_angle C6 N2 C7 120.65 2.00 bond_angle C6 N3 C8 120.93 2.00 bond_angle C7 N4 C10 119.97 2.00 bond_angle N1 C1 C2 120.85 2.00 bond_angle C1 C2 C3 119.37 2.00 bond_angle C2 C3 C4 118.47 2.00 bond_angle C3 C4 C5 119.13 2.00 bond_angle N1 C5 C4 120.51 2.00 bond_angle N1 C5 C6 119.70 2.00 bond_angle C4 C5 C6 119.79 2.00 bond_angle N2 C6 N3 121.67 2.00 bond_angle N2 C6 C5 119.21 2.00 bond_angle N3 C6 C5 119.12 2.00 bond_angle N2 C7 N4 120.53 2.00 bond_angle N2 C7 C9 118.99 2.00 bond_angle N4 C7 C9 120.48 2.00 bond_angle N3 C8 C9 119.27 2.00 bond_angle N3 C8 C18 120.34 2.00 bond_angle C9 C8 C18 120.39 2.00 bond_angle C7 C9 C8 118.48 2.00 bond_angle C7 C9 CL1 120.76 2.00 bond_angle C8 C9 CL1 120.76 2.00 bond_angle N4 C10 C11 109.45 2.00 bond_angle C10 C11 C12 109.45 2.00 bond_angle C11 C12 C13 119.95 2.00 bond_angle C11 C12 C17 120.02 2.00 bond_angle C13 C12 C17 120.03 2.00 bond_angle C12 C13 C14 119.95 2.00 bond_angle C13 C14 C15 120.02 2.00 bond_angle C14 C15 C16 119.98 2.00 bond_angle C15 C16 C17 120.04 2.00 bond_angle C12 C17 C16 119.98 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed C5 N1 C1 C2 0.00 2.00 ! CIS torsion - Actual value : 0.67 torsion_fixed C1 N1 C5 C4 0.00 2.00 ! CIS torsion - Actual value : -0.67 torsion_fixed C1 N1 C5 C6 180.00 2.00 ! TRANS torsion - Actual value : 179.68 torsion_fixed C7 N2 C6 N3 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C7 N2 C6 C5 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_fixed C6 N2 C7 N4 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_fixed C6 N2 C7 C9 0.00 2.00 ! CIS torsion - Actual value : -0.33 torsion_fixed C8 N3 C6 N2 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C8 N3 C6 C5 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed C6 N3 C8 C9 0.00 2.00 ! CIS torsion - Actual value : 0.33 torsion_fixed C6 N3 C8 C18 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C10 N4 C7 N2 0.00 2.00 ! CIS torsion - Actual value : -0.10 torsion_fixed C10 N4 C7 C9 180.00 2.00 ! TRANS torsion - Actual value : -179.71 torsion_fixed C7 N4 C10 C11 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_fixed N1 C1 C2 C3 0.00 2.00 ! CIS torsion - Actual value : -0.35 torsion_fixed C1 C2 C3 C4 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_fixed C2 C3 C4 C5 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_fixed C3 C4 C5 N1 0.00 2.00 ! CIS torsion - Actual value : 0.35 torsion_fixed C3 C4 C5 C6 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed N1 C5 C6 N2 0.00 2.00 ! CIS torsion - Actual value : -0.35 torsion_fixed N1 C5 C6 N3 180.00 2.00 ! TRANS torsion - Actual value : 179.70 torsion_fixed C4 C5 C6 N2 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C4 C5 C6 N3 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_fixed N2 C7 C9 C8 0.00 2.00 ! CIS torsion - Actual value : 0.65 torsion_fixed N2 C7 C9 CL1 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed N4 C7 C9 C8 180.00 2.00 ! TRANS torsion - Actual value : -179.73 torsion_fixed N4 C7 C9 CL1 0.00 2.00 ! CIS torsion - Actual value : -0.34 torsion_fixed N3 C8 C9 C7 0.00 2.00 ! CIS torsion - Actual value : -0.65 torsion_fixed N3 C8 C9 CL1 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed C18 C8 C9 C7 180.00 2.00 ! TRANS torsion - Actual value : 179.69 torsion_fixed C18 C8 C9 CL1 0.00 2.00 ! CIS torsion - Actual value : 0.30 torsion_fixed N4 C10 C11 C12 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_flexible C10 C11 C12 C13 90.00 20.00 ! 60/90/120 torsion - Actual value : 90.00 torsion_flexible C10 C11 C12 C17 -90.00 20.00 ! 60/90/120 torsion - Actual value : -90.27 torsion_fixed C11 C12 C13 C14 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed C17 C12 C13 C14 0.00 2.00 ! CIS torsion - Actual value : 0.24 torsion_fixed C11 C12 C17 C16 180.00 2.00 ! TRANS torsion - Actual value : 179.81 torsion_fixed C13 C12 C17 C16 0.00 2.00 ! CIS torsion - Actual value : -0.47 torsion_fixed C12 C13 C14 C15 0.00 2.00 ! CIS torsion - Actual value : 0.03 torsion_fixed C13 C14 C15 C16 0.00 2.00 ! CIS torsion - Actual value : -0.07 torsion_fixed C14 C15 C16 C17 0.00 2.00 ! CIS torsion - Actual value : -0.17 torsion_fixed C15 C16 C17 C12 0.00 2.00 ! CIS torsion - Actual value : 0.44 ! ! improper torsion angles ! torsion_fixed C5 N1 C4 C6 0.00 2.00 ! Actual value : 0.21 torsion_fixed C6 N2 N3 C5 0.00 2.00 ! Actual value : 0.03 torsion_fixed C7 N2 N4 C9 0.00 2.00 ! Actual value : -0.22 torsion_fixed C8 N3 C9 C18 0.00 2.00 ! Actual value : -0.20 torsion_fixed C9 C7 C8 CL1 0.00 2.00 ! Actual value : -0.37 torsion_fixed C12 C11 C13 C17 0.00 2.00 ! Actual value : -0.16 !