! Filename = 442_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 08:09:51 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 442_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue 442 ! centre C1 ! atom O3 C8 O2 C7 C5 C6 C4 C3 BR2 C2 \ C1 BR1 O4 C11 C12 C13 C14 C15 C16 O \ C17 O1 N28 C29 C30 C31 C36 C35 C32 C33 \ C34 ! fragment_all O3 C8 O2 C7 C5 C6 C4 C3 BR2 C2 \ C1 BR1 O4 C11 C12 C13 C14 C15 C16 O \ C17 O1 N28 C29 C30 C31 C36 C35 C32 C33 \ C34 ! fragment_sc O3 C8 O2 C7 C5 C6 C4 C3 BR2 C2 \ C1 BR1 O4 C11 C12 C13 C14 C15 C16 O \ C17 O1 N28 C29 C30 C31 C36 C35 C32 C33 \ C34 ! side-chain O3 C8 O2 C7 C5 C6 C4 C3 BR2 C2 \ C1 BR1 O4 C11 C12 C13 C14 C15 C16 O \ C17 O1 N28 C29 C30 C31 C36 C35 C32 C33 \ C34 ! ! connectivity ! connect_all O3 C8 O2 connect_all C8 C7 C5 C6 C1 C2 C3 C4 C5 connect_all C3 BR2 connect_all C2 O4 C11 C12 C13 C14 C15 C16 C11 connect_all C1 BR1 connect_all C13 C17 O1 connect_all C14 O connect_all C17 N28 C29 C30 C31 C36 C35 C34 C33 C32 C31 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C5 C7 C8 O2 O3 O2 torsion tor2 C6 C5 C7 C8 O3 C8 O2 torsion tor3 C11 O4 C2 C3 O3 C8 O2 C7 C5 C6 C4 C3 BR2 C1 BR1 torsion tor4 C12 C13 C17 O1 O1 N28 C29 C30 C31 C36 C35 C32 C33 \ C34 torsion tor5 C13 C17 N28 C29 C29 C30 C31 C36 C35 C32 C33 C34 torsion tor6 C29 C30 C31 C36 C36 C35 C32 C33 C34 ! ! bond lengths ! bond_distance O3 C8 1.428 0.020 bond_distance C8 O2 1.429 0.020 bond_distance C8 C7 1.529 0.020 bond_distance C7 C5 1.506 0.020 bond_distance C5 C6 1.381 0.020 bond_distance C5 C4 1.383 0.020 bond_distance C6 C1 1.383 0.020 bond_distance C4 C3 1.382 0.020 bond_distance C3 BR2 1.891 0.020 bond_distance C3 C2 1.389 0.020 bond_distance C2 C1 1.387 0.020 bond_distance C2 O4 1.359 0.020 bond_distance C1 BR1 1.892 0.020 bond_distance O4 C11 1.358 0.020 bond_distance C11 C12 1.386 0.020 bond_distance C11 C16 1.388 0.020 bond_distance C12 C13 1.381 0.020 bond_distance C13 C14 1.387 0.020 bond_distance C13 C17 1.506 0.020 bond_distance C14 C15 1.386 0.020 bond_distance C14 O 1.360 0.020 bond_distance C15 C16 1.380 0.020 bond_distance C17 O1 1.429 0.020 bond_distance C17 N28 1.468 0.020 bond_distance N28 C29 1.468 0.020 bond_distance C29 C30 1.529 0.020 bond_distance C30 C31 1.507 0.020 bond_distance C31 C36 1.383 0.020 bond_distance C31 C32 1.381 0.020 bond_distance C36 C35 1.382 0.020 bond_distance C35 C34 1.381 0.020 bond_distance C32 C33 1.382 0.020 bond_distance C33 C34 1.384 0.020 ! ! bond angles ! bond_angle O3 C8 O2 109.49 2.00 bond_angle O3 C8 C7 109.56 2.00 bond_angle O2 C8 C7 109.47 2.00 bond_angle C8 C7 C5 109.52 2.00 bond_angle C7 C5 C6 119.94 2.00 bond_angle C7 C5 C4 119.96 2.00 bond_angle C6 C5 C4 120.11 2.00 bond_angle C5 C6 C1 120.04 2.00 bond_angle C5 C4 C3 120.12 2.00 bond_angle C4 C3 BR2 120.06 2.00 bond_angle C4 C3 C2 119.90 2.00 bond_angle BR2 C3 C2 120.04 2.00 bond_angle C3 C2 C1 119.83 2.00 bond_angle C3 C2 O4 120.03 2.00 bond_angle C1 C2 O4 120.14 2.00 bond_angle C6 C1 C2 120.00 2.00 bond_angle C6 C1 BR1 120.01 2.00 bond_angle C2 C1 BR1 119.98 2.00 bond_angle C2 O4 C11 106.81 2.00 bond_angle O4 C11 C12 120.07 2.00 bond_angle O4 C11 C16 120.01 2.00 bond_angle C12 C11 C16 119.91 2.00 bond_angle C11 C12 C13 120.09 2.00 bond_angle C12 C13 C14 119.93 2.00 bond_angle C12 C13 C17 120.05 2.00 bond_angle C14 C13 C17 120.02 2.00 bond_angle C13 C14 C15 120.03 2.00 bond_angle C13 C14 O 119.94 2.00 bond_angle C15 C14 O 120.04 2.00 bond_angle C14 C15 C16 120.02 2.00 bond_angle C11 C16 C15 120.02 2.00 bond_angle C13 C17 O1 109.52 2.00 bond_angle C13 C17 N28 109.48 2.00 bond_angle O1 C17 N28 109.48 2.00 bond_angle C17 N28 C29 106.78 2.00 bond_angle N28 C29 C30 109.53 2.00 bond_angle C29 C30 C31 109.49 2.00 bond_angle C30 C31 C36 120.02 2.00 bond_angle C30 C31 C32 120.03 2.00 bond_angle C36 C31 C32 119.95 2.00 bond_angle C31 C36 C35 119.98 2.00 bond_angle C36 C35 C34 120.08 2.00 bond_angle C31 C32 C33 120.09 2.00 bond_angle C32 C33 C34 119.96 2.00 bond_angle C35 C34 C33 119.93 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed O3 C8 C7 C5 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_flexible O2 C8 C7 C5 -60.00 20.00 ! 60/90/120 torsion - Actual value : -59.97 torsion_flexible C8 C7 C5 C6 -90.00 20.00 ! 60/90/120 torsion - Actual value : -90.35 torsion_flexible C8 C7 C5 C4 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.99 torsion_fixed C7 C5 C6 C1 180.00 2.00 ! TRANS torsion - Actual value : 179.74 torsion_fixed C4 C5 C6 C1 0.00 2.00 ! CIS torsion - Actual value : -0.59 torsion_fixed C7 C5 C4 C3 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C6 C5 C4 C3 0.00 2.00 ! CIS torsion - Actual value : 0.31 torsion_fixed C5 C6 C1 C2 0.00 2.00 ! CIS torsion - Actual value : 0.56 torsion_fixed C5 C6 C1 BR1 180.00 2.00 ! TRANS torsion - Actual value : -179.67 torsion_fixed C5 C4 C3 BR2 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C5 C4 C3 C2 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C4 C3 C2 C1 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C4 C3 C2 O4 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed BR2 C3 C2 C1 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed BR2 C3 C2 O4 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C3 C2 C1 C6 0.00 2.00 ! CIS torsion - Actual value : -0.26 torsion_fixed C3 C2 C1 BR1 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed O4 C2 C1 C6 180.00 2.00 ! TRANS torsion - Actual value : 179.73 torsion_fixed O4 C2 C1 BR1 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_flexible C3 C2 O4 C11 90.00 20.00 ! 60/90/120 torsion - Actual value : 90.02 torsion_flexible C1 C2 O4 C11 -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.97 torsion_fixed C2 O4 C11 C12 180.00 2.00 ! TRANS torsion - Actual value : 179.68 torsion_fixed C2 O4 C11 C16 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed O4 C11 C12 C13 180.00 2.00 ! TRANS torsion - Actual value : 179.75 torsion_fixed C16 C11 C12 C13 0.00 2.00 ! CIS torsion - Actual value : -0.55 torsion_fixed O4 C11 C16 C15 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C12 C11 C16 C15 0.00 2.00 ! CIS torsion - Actual value : 0.29 torsion_fixed C11 C12 C13 C14 0.00 2.00 ! CIS torsion - Actual value : 0.52 torsion_fixed C11 C12 C13 C17 180.00 2.00 ! TRANS torsion - Actual value : -179.76 torsion_fixed C12 C13 C14 C15 0.00 2.00 ! CIS torsion - Actual value : -0.23 torsion_fixed C12 C13 C14 O 180.00 2.00 ! TRANS torsion - Actual value : 179.72 torsion_fixed C17 C13 C14 C15 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_fixed C17 C13 C14 O 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_flexible C12 C13 C17 O1 -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.72 torsion_flexible C12 C13 C17 N28 30.00 20.00 ! Descriptive torsion - Actual value : 30.32 torsion_flexible C14 C13 C17 O1 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.99 torsion_flexible C14 C13 C17 N28 -150.00 20.00 ! Descriptive torsion - Actual value : -149.96 torsion_fixed C13 C14 C15 C16 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed O C14 C15 C16 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C14 C15 C16 C11 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_flexible C13 C17 N28 C29 150.00 20.00 ! Descriptive torsion - Actual value : 149.98 torsion_flexible O1 C17 N28 C29 -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.95 torsion_fixed C17 N28 C29 C30 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed N28 C29 C30 C31 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_flexible C29 C30 C31 C36 -90.00 20.00 ! 60/90/120 torsion - Actual value : -90.23 torsion_flexible C29 C30 C31 C32 90.00 20.00 ! 60/90/120 torsion - Actual value : 90.06 torsion_fixed C30 C31 C36 C35 180.00 2.00 ! TRANS torsion - Actual value : 179.82 torsion_fixed C32 C31 C36 C35 0.00 2.00 ! CIS torsion - Actual value : -0.46 torsion_fixed C30 C31 C32 C33 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_fixed C36 C31 C32 C33 0.00 2.00 ! CIS torsion - Actual value : 0.32 torsion_fixed C31 C36 C35 C34 0.00 2.00 ! CIS torsion - Actual value : 0.36 torsion_fixed C36 C35 C34 C33 0.00 2.00 ! CIS torsion - Actual value : -0.11 torsion_fixed C31 C32 C33 C34 0.00 2.00 ! CIS torsion - Actual value : -0.06 torsion_fixed C32 C33 C34 C35 0.00 2.00 ! CIS torsion - Actual value : -0.04 ! ! improper torsion angles ! torsion_fixed C8 O3 O2 C7 -35.00 2.00 ! Actual value : -36.11 torsion_fixed C5 C7 C6 C4 0.00 2.00 ! Actual value : 0.19 torsion_fixed C3 C4 BR2 C2 0.00 2.00 ! Actual value : -0.01 torsion_fixed C2 C3 C1 O4 0.00 2.00 ! Actual value : 0.01 torsion_fixed C1 C6 C2 BR1 0.00 2.00 ! Actual value : -0.15 torsion_fixed C11 O4 C12 C16 0.00 2.00 ! Actual value : 0.17 torsion_fixed C13 C12 C14 C17 0.00 2.00 ! Actual value : -0.17 torsion_fixed C14 C13 C15 O 0.00 2.00 ! Actual value : -0.03 torsion_fixed C17 C13 O1 N28 -35.00 2.00 ! Actual value : -35.27 torsion_fixed C31 C30 C36 C32 0.00 2.00 ! Actual value : 0.16 !