! Filename = 185_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 00:47:04 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 185_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue 185 ! centre C1 ! atom C1 O17 C2 C2' C3 C4 C5 C6 C6' C13 \ N12 C11 N5 N16 C15 C18 C14 C21 C22 C23 \ C24 C25 C26 C27 N27 C4' N4' O18 BR ! fragment_all C1 O17 C2 C2' C3 C4 C5 C6 C6' C13 \ N12 C11 N5 N16 C15 C18 C14 C21 C22 C23 \ C24 C25 C26 C27 N27 C4' N4' O18 BR ! fragment_sc C1 O17 C2 C2' C3 C4 C5 C6 C6' C13 \ N12 C11 N5 N16 C15 C18 C14 C21 C22 C23 \ C24 C25 C26 C27 N27 C4' N4' O18 BR ! side-chain C1 O17 C2 C2' C3 C4 C5 C6 C6' C13 \ N12 C11 N5 N16 C15 C18 C14 C21 C22 C23 \ C24 C25 C26 C27 N27 C4' N4' O18 BR ! ! connectivity ! connect_all C1 O17 C13 N12 C11 N5 C21 C22 C23 C24 C25 C26 connect_all C1 C2 C2' connect_all C1 C6 C5 C4 C3 C2 connect_all C4 C4' N4' connect_all C6 C6' connect_all C13 C14 C15 N16 C11 connect_all C15 C18 O18 connect_all C14 BR connect_all C21 C26 connect_all C24 C27 N27 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C13 O17 C1 C2 C2 C2' C3 C4 C5 C6 C6' C4' N4' torsion tor2 C3 C4 C4' N4' N4' torsion tor3 C11 N5 C21 C22 C22 C23 C24 C25 C26 C27 N27 torsion tor4 N16 C15 C18 O18 O18 torsion tor5 C23 C24 C27 N27 N27 ! ! bond lengths ! bond_distance C1 O17 1.358 0.020 bond_distance C1 C2 1.390 0.020 bond_distance C1 C6 1.390 0.020 bond_distance O17 C13 1.355 0.020 bond_distance C2 C2' 1.507 0.020 bond_distance C2 C3 1.378 0.020 bond_distance C3 C4 1.397 0.020 bond_distance C4 C5 1.397 0.020 bond_distance C4 C4' 1.432 0.020 bond_distance C5 C6 1.378 0.020 bond_distance C6 C6' 1.507 0.020 bond_distance C13 N12 1.327 0.020 bond_distance C13 C14 1.395 0.020 bond_distance N12 C11 1.324 0.020 bond_distance C11 N5 1.386 0.020 bond_distance C11 N16 1.324 0.020 bond_distance N5 C21 1.394 0.020 bond_distance N16 C15 1.325 0.020 bond_distance C15 C18 1.507 0.020 bond_distance C15 C14 1.382 0.020 bond_distance C18 O18 1.429 0.020 bond_distance C14 BR 1.891 0.020 bond_distance C21 C22 1.391 0.020 bond_distance C21 C26 1.392 0.020 bond_distance C22 C23 1.376 0.020 bond_distance C23 C24 1.398 0.020 bond_distance C24 C25 1.398 0.020 bond_distance C24 C27 1.432 0.020 bond_distance C25 C26 1.376 0.020 bond_distance C27 N27 1.136 0.020 bond_distance C4' N4' 1.136 0.020 ! ! bond angles ! bond_angle O17 C1 C2 119.90 2.00 bond_angle O17 C1 C6 119.93 2.00 bond_angle C2 C1 C6 120.17 2.00 bond_angle C1 O17 C13 106.78 2.00 bond_angle C1 C2 C2' 119.97 2.00 bond_angle C1 C2 C3 120.06 2.00 bond_angle C2' C2 C3 119.97 2.00 bond_angle C2 C3 C4 119.94 2.00 bond_angle C3 C4 C5 119.80 2.00 bond_angle C3 C4 C4' 120.11 2.00 bond_angle C5 C4 C4' 120.09 2.00 bond_angle C4 C5 C6 119.93 2.00 bond_angle C1 C6 C5 120.10 2.00 bond_angle C1 C6 C6' 119.91 2.00 bond_angle C5 C6 C6' 119.99 2.00 bond_angle O17 C13 N12 120.47 2.00 bond_angle O17 C13 C14 120.45 2.00 bond_angle N12 C13 C14 119.08 2.00 bond_angle C13 N12 C11 120.62 2.00 bond_angle N12 C11 N5 119.15 2.00 bond_angle N12 C11 N16 121.70 2.00 bond_angle N5 C11 N16 119.15 2.00 bond_angle C11 N5 C21 120.00 2.00 bond_angle C11 N16 C15 120.85 2.00 bond_angle N16 C15 C18 120.33 2.00 bond_angle N16 C15 C14 119.29 2.00 bond_angle C18 C15 C14 120.38 2.00 bond_angle C15 C18 O18 109.49 2.00 bond_angle C13 C14 C15 118.46 2.00 bond_angle C13 C14 BR 120.75 2.00 bond_angle C15 C14 BR 120.79 2.00 bond_angle N5 C21 C22 119.93 2.00 bond_angle N5 C21 C26 119.92 2.00 bond_angle C22 C21 C26 120.15 2.00 bond_angle C21 C22 C23 120.11 2.00 bond_angle C22 C23 C24 119.88 2.00 bond_angle C23 C24 C25 119.87 2.00 bond_angle C23 C24 C27 120.06 2.00 bond_angle C25 C24 C27 120.07 2.00 bond_angle C24 C25 C26 119.91 2.00 bond_angle C21 C26 C25 120.08 2.00 bond_angle C24 C27 N27 179.96 2.00 bond_angle C4 C4' N4' 179.93 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_flexible C2 C1 O17 C13 -90.00 20.00 ! 60/90/120 torsion - Actual value : -93.75 torsion_flexible C6 C1 O17 C13 90.00 20.00 ! 60/90/120 torsion - Actual value : 86.80 torsion_fixed O17 C1 C2 C2' 0.00 2.00 ! CIS torsion - Actual value : 0.34 torsion_fixed O17 C1 C2 C3 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed C6 C1 C2 C2' 180.00 2.00 ! TRANS torsion - Actual value : 179.78 torsion_fixed C6 C1 C2 C3 0.00 2.00 ! CIS torsion - Actual value : -0.59 torsion_fixed O17 C1 C6 C5 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed O17 C1 C6 C6' 0.00 2.00 ! CIS torsion - Actual value : -0.29 torsion_fixed C2 C1 C6 C5 0.00 2.00 ! CIS torsion - Actual value : 0.56 torsion_fixed C2 C1 C6 C6' 180.00 2.00 ! TRANS torsion - Actual value : -179.73 torsion_fixed C1 O17 C13 N12 0.00 2.00 ! CIS torsion - Actual value : 6.24 torsion_fixed C1 O17 C13 C14 180.00 2.00 ! TRANS torsion - Actual value : -173.92 torsion_fixed C1 C2 C3 C4 0.00 2.00 ! CIS torsion - Actual value : 0.30 torsion_fixed C2' C2 C3 C4 180.00 2.00 ! TRANS torsion - Actual value : 179.93 torsion_fixed C2 C3 C4 C5 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed C2 C3 C4 C4' 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C3 C4 C5 C6 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed C4' C4 C5 C6 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_flexible C3 C4 C4' N4' -60.00 20.00 ! 60/90/120 torsion - Actual value : -56.13 torsion_flexible C5 C4 C4' N4' 120.00 20.00 ! 60/90/120 torsion - Actual value : 123.83 torsion_fixed C4 C5 C6 C1 0.00 2.00 ! CIS torsion - Actual value : -0.25 torsion_fixed C4 C5 C6 C6' 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed O17 C13 N12 C11 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C14 C13 N12 C11 0.00 2.00 ! CIS torsion - Actual value : 0.16 torsion_fixed O17 C13 C14 C15 180.00 2.00 ! TRANS torsion - Actual value : 179.73 torsion_fixed O17 C13 C14 BR 0.00 2.00 ! CIS torsion - Actual value : 0.18 torsion_fixed N12 C13 C14 C15 0.00 2.00 ! CIS torsion - Actual value : -0.43 torsion_fixed N12 C13 C14 BR 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C13 N12 C11 N5 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_fixed C13 N12 C11 N16 0.00 2.00 ! CIS torsion - Actual value : 0.07 torsion_fixed N12 C11 N5 C21 180.00 2.00 ! TRANS torsion - Actual value : -172.49 torsion_fixed N16 C11 N5 C21 0.00 2.00 ! CIS torsion - Actual value : 7.50 torsion_fixed N12 C11 N16 C15 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed N5 C11 N16 C15 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_flexible C11 N5 C21 C22 139.00 20.00 ! Descriptive torsion - Actual value : 138.93 torsion_flexible C11 N5 C21 C26 -41.00 20.00 ! Descriptive torsion - Actual value : -41.31 torsion_fixed C11 N16 C15 C18 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed C11 N16 C15 C14 0.00 2.00 ! CIS torsion - Actual value : -0.26 torsion_flexible N16 C15 C18 O18 90.00 20.00 ! 60/90/120 torsion - Actual value : 90.00 torsion_flexible C14 C15 C18 O18 -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.70 torsion_fixed N16 C15 C14 C13 0.00 2.00 ! CIS torsion - Actual value : 0.48 torsion_fixed N16 C15 C14 BR 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C18 C15 C14 C13 180.00 2.00 ! TRANS torsion - Actual value : -179.82 torsion_fixed C18 C15 C14 BR 0.00 2.00 ! CIS torsion - Actual value : -0.27 torsion_fixed N5 C21 C22 C23 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_fixed C26 C21 C22 C23 0.00 2.00 ! CIS torsion - Actual value : 0.27 torsion_fixed N5 C21 C26 C25 180.00 2.00 ! TRANS torsion - Actual value : 179.68 torsion_fixed C22 C21 C26 C25 0.00 2.00 ! CIS torsion - Actual value : -0.55 torsion_fixed C21 C22 C23 C24 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C22 C23 C24 C25 0.00 2.00 ! CIS torsion - Actual value : 0.06 torsion_fixed C22 C23 C24 C27 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed C23 C24 C25 C26 0.00 2.00 ! CIS torsion - Actual value : -0.34 torsion_fixed C27 C24 C25 C26 180.00 2.00 ! TRANS torsion - Actual value : 179.75 torsion_flexible C23 C24 C27 N27 90.00 20.00 ! 60/90/120 torsion - Actual value : 88.22 torsion_flexible C25 C24 C27 N27 -90.00 20.00 ! 60/90/120 torsion - Actual value : -91.87 torsion_fixed C24 C25 C26 C21 0.00 2.00 ! CIS torsion - Actual value : 0.59 ! ! improper torsion angles ! torsion_fixed C1 O17 C2 C6 0.00 2.00 ! Actual value : 0.32 torsion_fixed C2 C1 C2' C3 0.00 2.00 ! Actual value : -0.21 torsion_fixed C4 C3 C5 C4' 0.00 2.00 ! Actual value : -0.02 torsion_fixed C6 C1 C5 C6' 0.00 2.00 ! Actual value : -0.17 torsion_fixed C13 O17 N12 C14 0.00 2.00 ! Actual value : -0.10 torsion_fixed C11 N12 N5 N16 0.00 2.00 ! Actual value : 0.01 torsion_fixed C15 N16 C18 C14 0.00 2.00 ! Actual value : -0.17 torsion_fixed C14 C13 C15 BR 0.00 2.00 ! Actual value : 0.28 torsion_fixed C21 N5 C22 C26 0.00 2.00 ! Actual value : -0.14 torsion_fixed C24 C23 C25 C27 0.00 2.00 ! Actual value : -0.05 !