! Filename = 5sc_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 10:54:55 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 5sc_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue 5SC ! centre C01 ! atom C01 C02 N03 N04 C05 N06 C07 C08 C09 N10 \ C11 C12 C13 C14 N15 C16 C17 C18 C19 C20 \ C21 C22 C23 BR24 C25 O26 ! fragment_all C01 C02 N03 N04 C05 N06 C07 C08 C09 N10 \ C11 C12 C13 C14 N15 C16 C17 C18 C19 C20 \ C21 C22 C23 BR24 C25 O26 ! fragment_sc C01 C02 N03 N04 C05 N06 C07 C08 C09 N10 \ C11 C12 C13 C14 N15 C16 C17 C18 C19 C20 \ C21 C22 C23 BR24 C25 O26 ! side-chain C01 C02 N03 N04 C05 N06 C07 C08 C09 N10 \ C11 C12 C13 C14 N15 C16 C17 C18 C19 C20 \ C21 C22 C23 BR24 C25 O26 ! ! connectivity ! connect_all C01 C02 N03 N04 C05 C01 BR24 connect_all C02 N06 C07 C08 C09 N03 connect_all C07 C11 C19 C20 C21 C22 C23 C11 connect_all C09 N10 C12 C13 C14 N15 C16 C17 C18 C13 connect_all N15 O26 connect_all C19 C25 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 N06 C07 C11 C19 C19 C20 C21 C22 C23 C25 torsion tor2 N10 C12 C13 C14 C14 N15 C16 C17 C18 O26 ! ! bond lengths ! bond_distance C01 C02 1.390 0.020 bond_distance C01 C05 1.388 0.020 bond_distance C01 BR24 1.891 0.020 bond_distance C02 N03 1.372 0.020 bond_distance C02 N06 1.338 0.020 bond_distance N03 N04 1.400 0.020 bond_distance N03 C09 1.372 0.020 bond_distance N04 C05 1.313 0.020 bond_distance N06 C07 1.324 0.020 bond_distance C07 C08 1.406 0.020 bond_distance C07 C11 1.482 0.020 bond_distance C08 C09 1.365 0.020 bond_distance C09 N10 1.379 0.020 bond_distance N10 C12 1.465 0.020 bond_distance C11 C19 1.394 0.020 bond_distance C11 C23 1.395 0.020 bond_distance C12 C13 1.506 0.020 bond_distance C13 C14 1.382 0.020 bond_distance C13 C18 1.387 0.020 bond_distance C14 N15 1.320 0.020 bond_distance N15 C16 1.320 0.020 bond_distance N15 O26 1.416 0.020 bond_distance C16 C17 1.382 0.020 bond_distance C17 C18 1.386 0.020 bond_distance C19 C20 1.380 0.020 bond_distance C19 C25 1.508 0.020 bond_distance C20 C21 1.384 0.020 bond_distance C21 C22 1.383 0.020 bond_distance C22 C23 1.380 0.020 ! ! bond angles ! bond_angle C02 C01 C05 107.64 2.00 bond_angle C02 C01 BR24 126.16 2.00 bond_angle C05 C01 BR24 126.19 2.00 bond_angle C01 C02 N03 106.82 2.00 bond_angle C01 C02 N06 132.46 2.00 bond_angle N03 C02 N06 120.72 2.00 bond_angle C02 N03 N04 107.68 2.00 bond_angle C02 N03 C09 119.89 2.00 bond_angle N04 N03 C09 132.43 2.00 bond_angle N03 N04 C05 108.86 2.00 bond_angle C01 C05 N04 109.00 2.00 bond_angle C02 N06 C07 120.91 2.00 bond_angle N06 C07 C08 120.13 2.00 bond_angle N06 C07 C11 119.90 2.00 bond_angle C08 C07 C11 119.97 2.00 bond_angle C07 C08 C09 119.33 2.00 bond_angle N03 C09 C08 119.02 2.00 bond_angle N03 C09 N10 120.49 2.00 bond_angle C08 C09 N10 120.50 2.00 bond_angle C09 N10 C12 120.03 2.00 bond_angle C07 C11 C19 120.17 2.00 bond_angle C07 C11 C23 120.11 2.00 bond_angle C19 C11 C23 119.73 2.00 bond_angle N10 C12 C13 109.49 2.00 bond_angle C12 C13 C14 120.43 2.00 bond_angle C12 C13 C18 120.41 2.00 bond_angle C14 C13 C18 119.16 2.00 bond_angle C13 C14 N15 120.76 2.00 bond_angle C14 N15 C16 121.68 2.00 bond_angle C14 N15 O26 119.14 2.00 bond_angle C16 N15 O26 119.18 2.00 bond_angle N15 C16 C17 120.77 2.00 bond_angle C16 C17 C18 119.16 2.00 bond_angle C13 C18 C17 118.46 2.00 bond_angle C11 C19 C20 119.93 2.00 bond_angle C11 C19 C25 120.01 2.00 bond_angle C20 C19 C25 120.06 2.00 bond_angle C19 C20 C21 120.09 2.00 bond_angle C20 C21 C22 120.26 2.00 bond_angle C21 C22 C23 120.19 2.00 bond_angle C11 C23 C22 119.81 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed C05 C01 C02 N03 0.00 2.00 ! CIS torsion - Actual value : 0.28 torsion_fixed C05 C01 C02 N06 180.00 2.00 ! TRANS torsion - Actual value : -179.78 torsion_fixed BR24 C01 C02 N03 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed BR24 C01 C02 N06 0.00 2.00 ! CIS torsion - Actual value : -0.08 torsion_fixed C02 C01 C05 N04 0.00 2.00 ! CIS torsion - Actual value : -0.47 torsion_fixed BR24 C01 C05 N04 180.00 2.00 ! TRANS torsion - Actual value : 179.82 torsion_fixed C01 C02 N03 N04 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C01 C02 N03 C09 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed N06 C02 N03 N04 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_fixed N06 C02 N03 C09 0.00 2.00 ! CIS torsion - Actual value : 0.03 torsion_fixed C01 C02 N06 C07 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_fixed N03 C02 N06 C07 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed C02 N03 N04 C05 0.00 2.00 ! CIS torsion - Actual value : -0.30 torsion_fixed C09 N03 N04 C05 180.00 2.00 ! TRANS torsion - Actual value : 179.73 torsion_fixed C02 N03 C09 C08 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed C02 N03 C09 N10 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed N04 N03 C09 C08 180.00 2.00 ! TRANS torsion - Actual value : 179.94 torsion_fixed N04 N03 C09 N10 0.00 2.00 ! CIS torsion - Actual value : -0.07 torsion_fixed N03 N04 C05 C01 0.00 2.00 ! CIS torsion - Actual value : 0.47 torsion_fixed C02 N06 C07 C08 0.00 2.00 ! CIS torsion - Actual value : 0.06 torsion_fixed C02 N06 C07 C11 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed N06 C07 C08 C09 0.00 2.00 ! CIS torsion - Actual value : -0.06 torsion_fixed C11 C07 C08 C09 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_flexible N06 C07 C11 C19 120.00 20.00 ! 60/90/120 torsion - Actual value : 114.81 torsion_flexible N06 C07 C11 C23 -60.00 20.00 ! 60/90/120 torsion - Actual value : -65.60 torsion_flexible C08 C07 C11 C19 -60.00 20.00 ! 60/90/120 torsion - Actual value : -65.22 torsion_flexible C08 C07 C11 C23 120.00 20.00 ! 60/90/120 torsion - Actual value : 114.38 torsion_fixed C07 C08 C09 N03 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_fixed C07 C08 C09 N10 180.00 2.00 ! TRANS torsion - Actual value : -179.94 torsion_fixed N03 C09 N10 C12 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed C08 C09 N10 C12 0.00 2.00 ! CIS torsion - Actual value : -0.06 torsion_fixed C09 N10 C12 C13 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_fixed C07 C11 C19 C20 180.00 2.00 ! TRANS torsion - Actual value : 179.94 torsion_fixed C07 C11 C19 C25 0.00 2.00 ! CIS torsion - Actual value : -0.12 torsion_fixed C23 C11 C19 C20 0.00 2.00 ! CIS torsion - Actual value : 0.34 torsion_fixed C23 C11 C19 C25 180.00 2.00 ! TRANS torsion - Actual value : -179.72 torsion_fixed C07 C11 C23 C22 180.00 2.00 ! TRANS torsion - Actual value : 179.80 torsion_fixed C19 C11 C23 C22 0.00 2.00 ! CIS torsion - Actual value : -0.60 torsion_flexible N10 C12 C13 C14 -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.69 torsion_flexible N10 C12 C13 C18 90.00 20.00 ! 60/90/120 torsion - Actual value : 90.07 torsion_fixed C12 C13 C14 N15 180.00 2.00 ! TRANS torsion - Actual value : 179.74 torsion_fixed C18 C13 C14 N15 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C12 C13 C18 C17 180.00 2.00 ! TRANS torsion - Actual value : -179.78 torsion_fixed C14 C13 C18 C17 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C13 C14 N15 C16 0.00 2.00 ! CIS torsion - Actual value : 0.04 torsion_fixed C13 C14 N15 O26 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed C14 N15 C16 C17 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed O26 N15 C16 C17 180.00 2.00 ! TRANS torsion - Actual value : -179.93 torsion_fixed N15 C16 C17 C18 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C16 C17 C18 C13 0.00 2.00 ! CIS torsion - Actual value : 0.04 torsion_fixed C11 C19 C20 C21 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed C25 C19 C20 C21 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C19 C20 C21 C22 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed C20 C21 C22 C23 0.00 2.00 ! CIS torsion - Actual value : -0.28 torsion_fixed C21 C22 C23 C11 0.00 2.00 ! CIS torsion - Actual value : 0.57 ! ! improper torsion angles ! torsion_fixed C01 C02 C05 BR24 0.00 2.00 ! Actual value : -0.16 torsion_fixed C02 C01 N03 N06 0.00 2.00 ! Actual value : -0.03 torsion_fixed N03 C02 N04 C09 0.00 2.00 ! Actual value : -0.01 torsion_fixed C07 N06 C08 C11 0.00 2.00 ! Actual value : -0.01 torsion_fixed C09 N03 C08 N10 0.00 2.00 ! Actual value : -0.01 torsion_fixed C11 C07 C19 C23 0.00 2.00 ! Actual value : -0.23 torsion_fixed C13 C12 C14 C18 0.00 2.00 ! Actual value : -0.14 torsion_fixed N15 C14 C16 O26 0.00 2.00 ! Actual value : -0.05 torsion_fixed C19 C11 C20 C25 0.00 2.00 ! Actual value : -0.03 !