! Filename = ste_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 22:25:47 2008 for A. Nonymous ! Auto-generated by XPLO2D from file ste_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue STE ! centre C1 ! atom C1 O1 O2 C2 C3 C4 C5 C6 C7 C8 \ C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 ! fragment_all C1 O1 O2 C2 C3 C4 C5 C6 C7 C8 \ C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 ! fragment_sc C1 O1 O2 C2 C3 C4 C5 C6 C7 C8 \ C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 ! side-chain C1 O1 O2 C2 C3 C4 C5 C6 C7 C8 \ C9 C10 C11 C12 C13 C14 C15 C16 C17 C18 ! ! connectivity ! connect_all C1 O1 connect_all C1 O2 connect_all C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 connect_all C12 C13 C14 C15 C16 C17 C18 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! ! ! bond lengths ! bond_distance C1 O1 1.208 0.020 bond_distance C1 O2 1.341 0.020 bond_distance C1 C2 1.507 0.020 bond_distance C2 C3 1.529 0.020 bond_distance C3 C4 1.530 0.020 bond_distance C4 C5 1.530 0.020 bond_distance C5 C6 1.530 0.020 bond_distance C6 C7 1.530 0.020 bond_distance C7 C8 1.530 0.020 bond_distance C8 C9 1.528 0.020 bond_distance C9 C10 1.530 0.020 bond_distance C10 C11 1.529 0.020 bond_distance C11 C12 1.530 0.020 bond_distance C12 C13 1.530 0.020 bond_distance C13 C14 1.530 0.020 bond_distance C14 C15 1.529 0.020 bond_distance C15 C16 1.530 0.020 bond_distance C16 C17 1.529 0.020 bond_distance C17 C18 1.530 0.020 ! ! bond angles ! bond_angle O1 C1 O2 119.99 2.00 bond_angle O1 C1 C2 119.94 2.00 bond_angle O2 C1 C2 120.07 2.00 bond_angle C1 C2 C3 109.54 2.00 bond_angle C2 C3 C4 109.54 2.00 bond_angle C3 C4 C5 109.51 2.00 bond_angle C4 C5 C6 109.48 2.00 bond_angle C5 C6 C7 109.48 2.00 bond_angle C6 C7 C8 109.51 2.00 bond_angle C7 C8 C9 109.52 2.00 bond_angle C8 C9 C10 109.52 2.00 bond_angle C9 C10 C11 109.54 2.00 bond_angle C10 C11 C12 109.54 2.00 bond_angle C11 C12 C13 109.51 2.00 bond_angle C12 C13 C14 109.51 2.00 bond_angle C13 C14 C15 109.54 2.00 bond_angle C14 C15 C16 109.54 2.00 bond_angle C15 C16 C17 109.54 2.00 bond_angle C16 C17 C18 109.54 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed O1 C1 C2 C3 0.00 2.00 ! CIS torsion - Actual value : -0.07 torsion_fixed O2 C1 C2 C3 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed C1 C2 C3 C4 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_fixed C2 C3 C4 C5 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_fixed C3 C4 C5 C6 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed C4 C5 C6 C7 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C5 C6 C7 C8 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed C6 C7 C8 C9 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C7 C8 C9 C10 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed C8 C9 C10 C11 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C9 C10 C11 C12 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed C10 C11 C12 C13 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_fixed C11 C12 C13 C14 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed C12 C13 C14 C15 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C13 C14 C15 C16 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed C14 C15 C16 C17 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C15 C16 C17 C18 180.00 2.00 ! TRANS torsion - Actual value : -179.96 ! ! improper torsion angles ! torsion_fixed C1 O1 O2 C2 0.00 2.00 ! Actual value : 0.07 !