! Filename = 501_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 09:40:43 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 501_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue 501 ! centre C1 ! atom C1 C2 C3 C4 C5 C6 N10 C11 N12 C13 \ N14 N15 N16 C17 C18 C19 N21 C22 C23 C26 \ C29 C37 CL41 C42 ! fragment_all C1 C2 C3 C4 C5 C6 N10 C11 N12 C13 \ N14 N15 N16 C17 C18 C19 N21 C22 C23 C26 \ C29 C37 CL41 C42 ! fragment_sc C1 C2 C3 C4 C5 C6 N10 C11 N12 C13 \ N14 N15 N16 C17 C18 C19 N21 C22 C23 C26 \ C29 C37 CL41 C42 ! side-chain C1 C2 C3 C4 C5 C6 N10 C11 N12 C13 \ N14 N15 N16 C17 C18 C19 N21 C22 C23 C26 \ C29 C37 CL41 C42 ! ! connectivity ! connect_all C1 C2 C3 C4 C5 C6 C1 connect_all C2 C42 connect_all C3 N10 C11 N12 C13 N14 N15 C11 connect_all C5 CL41 connect_all C13 N16 C17 C18 C19 N14 connect_all C17 C37 connect_all C19 N21 C22 C23 C26 C29 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! ! ! bond lengths ! bond_distance C1 C2 1.382 0.020 bond_distance C1 C6 1.383 0.020 bond_distance C2 C3 1.389 0.020 bond_distance C2 C42 1.507 0.020 bond_distance C3 C4 1.389 0.020 bond_distance C3 N10 1.397 0.020 bond_distance C4 C5 1.381 0.020 bond_distance C5 C6 1.384 0.020 bond_distance C5 CL41 1.736 0.020 bond_distance N10 C11 1.394 0.020 bond_distance C11 N12 1.331 0.020 bond_distance C11 N15 1.316 0.020 bond_distance N12 C13 1.329 0.020 bond_distance C13 N14 1.367 0.020 bond_distance C13 N16 1.338 0.020 bond_distance N14 N15 1.400 0.020 bond_distance N14 C19 1.365 0.020 bond_distance N16 C17 1.317 0.020 bond_distance C17 C18 1.391 0.020 bond_distance C17 C37 1.507 0.020 bond_distance C18 C19 1.382 0.020 bond_distance C19 N21 1.377 0.020 bond_distance N21 C22 1.466 0.020 bond_distance C22 C23 1.530 0.020 bond_distance C23 C26 1.530 0.020 bond_distance C26 C29 1.530 0.020 ! ! bond angles ! bond_angle C2 C1 C6 120.03 2.00 bond_angle C1 C2 C3 119.96 2.00 bond_angle C1 C2 C42 119.98 2.00 bond_angle C3 C2 C42 120.06 2.00 bond_angle C2 C3 C4 119.86 2.00 bond_angle C2 C3 N10 120.05 2.00 bond_angle C4 C3 N10 120.09 2.00 bond_angle C3 C4 C5 119.94 2.00 bond_angle C4 C5 C6 120.05 2.00 bond_angle C4 C5 CL41 120.01 2.00 bond_angle C6 C5 CL41 119.94 2.00 bond_angle C1 C6 C5 120.16 2.00 bond_angle C3 N10 C11 119.97 2.00 bond_angle N10 C11 N12 125.30 2.00 bond_angle N10 C11 N15 125.24 2.00 bond_angle N12 C11 N15 109.46 2.00 bond_angle C11 N12 C13 109.72 2.00 bond_angle N12 C13 N14 107.25 2.00 bond_angle N12 C13 N16 132.33 2.00 bond_angle N14 C13 N16 120.42 2.00 bond_angle C13 N14 N15 106.59 2.00 bond_angle C13 N14 C19 120.15 2.00 bond_angle N15 N14 C19 133.25 2.00 bond_angle C11 N15 N14 106.98 2.00 bond_angle C13 N16 C17 121.24 2.00 bond_angle N16 C17 C18 120.43 2.00 bond_angle N16 C17 C37 119.75 2.00 bond_angle C18 C17 C37 119.82 2.00 bond_angle C17 C18 C19 118.99 2.00 bond_angle N14 C19 C18 118.76 2.00 bond_angle N14 C19 N21 120.59 2.00 bond_angle C18 C19 N21 120.65 2.00 bond_angle C19 N21 C22 119.98 2.00 bond_angle N21 C22 C23 109.47 2.00 bond_angle C22 C23 C26 109.50 2.00 bond_angle C23 C26 C29 109.50 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed C6 C1 C2 C3 0.00 2.00 ! CIS torsion - Actual value : 0.50 torsion_fixed C6 C1 C2 C42 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_fixed C2 C1 C6 C5 0.00 2.00 ! CIS torsion - Actual value : -0.26 torsion_fixed C1 C2 C3 C4 0.00 2.00 ! CIS torsion - Actual value : -0.48 torsion_fixed C1 C2 C3 N10 180.00 2.00 ! TRANS torsion - Actual value : 179.75 torsion_fixed C42 C2 C3 C4 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C42 C2 C3 N10 0.00 2.00 ! CIS torsion - Actual value : 0.25 torsion_fixed C2 C3 C4 C5 0.00 2.00 ! CIS torsion - Actual value : 0.23 torsion_fixed N10 C3 C4 C5 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_fixed C2 C3 N10 C11 180.00 2.00 ! TRANS torsion - Actual value : 171.25 torsion_fixed C4 C3 N10 C11 0.00 2.00 ! CIS torsion - Actual value : -8.52 torsion_fixed C3 C4 C5 C6 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C3 C4 C5 CL41 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_fixed C4 C5 C6 C1 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed CL41 C5 C6 C1 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C3 N10 C11 N12 0.00 2.00 ! CIS torsion - Actual value : -5.89 torsion_fixed C3 N10 C11 N15 180.00 2.00 ! TRANS torsion - Actual value : 174.07 torsion_fixed N10 C11 N12 C13 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed N15 C11 N12 C13 0.00 2.00 ! CIS torsion - Actual value : 0.03 torsion_fixed N10 C11 N15 N14 180.00 2.00 ! TRANS torsion - Actual value : 179.78 torsion_fixed N12 C11 N15 N14 0.00 2.00 ! CIS torsion - Actual value : -0.26 torsion_fixed C11 N12 C13 N14 0.00 2.00 ! CIS torsion - Actual value : 0.22 torsion_fixed C11 N12 C13 N16 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed N12 C13 N14 N15 0.00 2.00 ! CIS torsion - Actual value : -0.36 torsion_fixed N12 C13 N14 C19 180.00 2.00 ! TRANS torsion - Actual value : -179.71 torsion_fixed N16 C13 N14 N15 180.00 2.00 ! TRANS torsion - Actual value : 179.83 torsion_fixed N16 C13 N14 C19 0.00 2.00 ! CIS torsion - Actual value : 0.49 torsion_fixed N12 C13 N16 C17 180.00 2.00 ! TRANS torsion - Actual value : 179.94 torsion_fixed N14 C13 N16 C17 0.00 2.00 ! CIS torsion - Actual value : -0.31 torsion_fixed C13 N14 N15 C11 0.00 2.00 ! CIS torsion - Actual value : 0.38 torsion_fixed C19 N14 N15 C11 180.00 2.00 ! TRANS torsion - Actual value : 179.60 torsion_fixed C13 N14 C19 C18 0.00 2.00 ! CIS torsion - Actual value : -0.45 torsion_fixed C13 N14 C19 N21 180.00 2.00 ! TRANS torsion - Actual value : 179.79 torsion_fixed N15 N14 C19 C18 180.00 2.00 ! TRANS torsion - Actual value : -179.58 torsion_fixed N15 N14 C19 N21 0.00 2.00 ! CIS torsion - Actual value : 0.65 torsion_fixed C13 N16 C17 C18 0.00 2.00 ! CIS torsion - Actual value : 0.10 torsion_fixed C13 N16 C17 C37 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed N16 C17 C18 C19 0.00 2.00 ! CIS torsion - Actual value : -0.07 torsion_fixed C37 C17 C18 C19 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C17 C18 C19 N14 0.00 2.00 ! CIS torsion - Actual value : 0.24 torsion_fixed C17 C18 C19 N21 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed N14 C19 N21 C22 180.00 2.00 ! TRANS torsion - Actual value : 179.77 torsion_fixed C18 C19 N21 C22 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed C19 N21 C22 C23 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed N21 C22 C23 C26 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed C22 C23 C26 C29 180.00 2.00 ! TRANS torsion - Actual value : -180.00 ! ! improper torsion angles ! torsion_fixed C2 C1 C3 C42 0.00 2.00 ! Actual value : -0.30 torsion_fixed C3 C2 C4 N10 0.00 2.00 ! Actual value : 0.13 torsion_fixed C5 C4 C6 CL41 0.00 2.00 ! Actual value : 0.02 torsion_fixed C11 N10 N12 N15 0.00 2.00 ! Actual value : -0.02 torsion_fixed C13 N12 N14 N16 0.00 2.00 ! Actual value : -0.10 torsion_fixed N14 C13 N15 C19 0.00 2.00 ! Actual value : 0.36 torsion_fixed C17 N16 C18 C37 0.00 2.00 ! Actual value : -0.04 torsion_fixed C19 N14 C18 N21 0.00 2.00 ! Actual value : 0.14 !