! Filename = byp_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 02:55:09 2008 for A. Nonymous ! Auto-generated by XPLO2D from file byp_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue BYP ! centre C22 ! atom C22 N1 C2 C6 C4 C3 N5 C11 C10 C9 \ C8 C12 C17 C16 C13 C15 C18 C19 C20 O21 \ N7 N14 BR C23 C24 N25 C26 C27 O28 ! fragment_all C22 N1 C2 C6 C4 C3 N5 C11 C10 C9 \ C8 C12 C17 C16 C13 C15 C18 C19 C20 O21 \ N7 N14 BR C23 C24 N25 C26 C27 O28 ! fragment_sc C22 N1 C2 C6 C4 C3 N5 C11 C10 C9 \ C8 C12 C17 C16 C13 C15 C18 C19 C20 O21 \ N7 N14 BR C23 C24 N25 C26 C27 O28 ! side-chain C22 N1 C2 C6 C4 C3 N5 C11 C10 C9 \ C8 C12 C17 C16 C13 C15 C18 C19 C20 O21 \ N7 N14 BR C23 C24 N25 C26 C27 O28 ! ! connectivity ! connect_all C22 O21 C18 C17 C16 C15 C20 C19 C18 connect_all C22 C23 C24 N25 C26 connect_all N1 C2 C3 C4 N5 C6 N1 connect_all C6 N14 C15 connect_all C4 N7 C8 C9 C10 C11 C12 C13 C8 connect_all C3 BR connect_all C23 O28 connect_all N25 C27 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 O21 C22 C23 O28 C24 N25 C26 C27 O28 torsion tor2 C4 N7 C8 C9 C11 C10 C9 C12 C13 torsion tor3 C6 N14 C15 C16 C22 C17 C16 C18 C19 C20 O21 C23 C24 \ N25 C26 C27 O28 torsion tor4 O28 C23 C24 N25 N25 C26 C27 torsion tor5 C23 C24 N25 C26 C26 C27 ! ! bond lengths ! bond_distance C22 O21 1.428 0.020 bond_distance C22 C23 1.530 0.020 bond_distance N1 C2 1.325 0.020 bond_distance N1 C6 1.324 0.020 bond_distance C2 C3 1.382 0.020 bond_distance C6 N5 1.325 0.020 bond_distance C6 N14 1.385 0.020 bond_distance C4 C3 1.397 0.020 bond_distance C4 N5 1.328 0.020 bond_distance C4 N7 1.387 0.020 bond_distance C3 BR 1.890 0.020 bond_distance C11 C10 1.383 0.020 bond_distance C11 C12 1.383 0.020 bond_distance C10 C9 1.381 0.020 bond_distance C9 C8 1.388 0.020 bond_distance C8 C13 1.390 0.020 bond_distance C8 N7 1.398 0.020 bond_distance C12 C13 1.380 0.020 bond_distance C17 C16 1.381 0.020 bond_distance C17 C18 1.386 0.020 bond_distance C16 C15 1.388 0.020 bond_distance C15 C20 1.389 0.020 bond_distance C15 N14 1.399 0.020 bond_distance C18 C19 1.386 0.020 bond_distance C18 O21 1.360 0.020 bond_distance C19 C20 1.381 0.020 bond_distance C23 C24 1.528 0.020 bond_distance C23 O28 1.429 0.020 bond_distance C24 N25 1.468 0.020 bond_distance N25 C26 1.468 0.020 bond_distance N25 C27 1.469 0.020 ! ! bond angles ! bond_angle O21 C22 C23 109.54 2.00 bond_angle C2 N1 C6 120.91 2.00 bond_angle N1 C2 C3 119.31 2.00 bond_angle N1 C6 N5 121.67 2.00 bond_angle N1 C6 N14 119.16 2.00 bond_angle N5 C6 N14 119.18 2.00 bond_angle C3 C4 N5 119.04 2.00 bond_angle C3 C4 N7 120.44 2.00 bond_angle N5 C4 N7 120.52 2.00 bond_angle C2 C3 C4 118.44 2.00 bond_angle C2 C3 BR 120.77 2.00 bond_angle C4 C3 BR 120.79 2.00 bond_angle C6 N5 C4 120.64 2.00 bond_angle C10 C11 C12 120.12 2.00 bond_angle C11 C10 C9 120.09 2.00 bond_angle C10 C9 C8 119.95 2.00 bond_angle C9 C8 C13 119.85 2.00 bond_angle C9 C8 N7 120.11 2.00 bond_angle C13 C8 N7 120.03 2.00 bond_angle C11 C12 C13 120.08 2.00 bond_angle C16 C17 C18 120.03 2.00 bond_angle C17 C16 C15 120.00 2.00 bond_angle C8 C13 C12 119.91 2.00 bond_angle C16 C15 C20 119.89 2.00 bond_angle C16 C15 N14 120.05 2.00 bond_angle C20 C15 N14 120.05 2.00 bond_angle C17 C18 C19 120.06 2.00 bond_angle C17 C18 O21 119.97 2.00 bond_angle C19 C18 O21 119.97 2.00 bond_angle C18 C19 C20 119.98 2.00 bond_angle C15 C20 C19 120.03 2.00 bond_angle C22 O21 C18 106.81 2.00 bond_angle C4 N7 C8 120.00 2.00 bond_angle C6 N14 C15 120.00 2.00 bond_angle C22 C23 C24 109.59 2.00 bond_angle C22 C23 O28 109.45 2.00 bond_angle C24 C23 O28 109.52 2.00 bond_angle C23 C24 N25 109.55 2.00 bond_angle C24 N25 C26 106.71 2.00 bond_angle C24 N25 C27 106.74 2.00 bond_angle C26 N25 C27 106.68 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed C23 C22 O21 C18 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed O21 C22 C23 C24 180.00 2.00 ! TRANS torsion - Actual value : 179.94 torsion_flexible O21 C22 C23 O28 -60.00 20.00 ! 60/90/120 torsion - Actual value : -59.95 torsion_fixed C6 N1 C2 C3 0.00 2.00 ! CIS torsion - Actual value : -0.12 torsion_fixed C2 N1 C6 N5 0.00 2.00 ! CIS torsion - Actual value : 0.37 torsion_fixed C2 N1 C6 N14 180.00 2.00 ! TRANS torsion - Actual value : -179.94 torsion_fixed N1 C2 C3 C4 0.00 2.00 ! CIS torsion - Actual value : 0.10 torsion_fixed N1 C2 C3 BR 180.00 2.00 ! TRANS torsion - Actual value : -179.91 torsion_fixed N1 C6 N5 C4 0.00 2.00 ! CIS torsion - Actual value : -0.62 torsion_fixed N14 C6 N5 C4 180.00 2.00 ! TRANS torsion - Actual value : 179.70 torsion_fixed N1 C6 N14 C15 0.00 2.00 ! CIS torsion - Actual value : 5.01 torsion_fixed N5 C6 N14 C15 180.00 2.00 ! TRANS torsion - Actual value : -175.31 torsion_fixed N5 C4 C3 C2 0.00 2.00 ! CIS torsion - Actual value : -0.34 torsion_fixed N5 C4 C3 BR 180.00 2.00 ! TRANS torsion - Actual value : 179.67 torsion_fixed N7 C4 C3 C2 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed N7 C4 C3 BR 0.00 2.00 ! CIS torsion - Actual value : 0.03 torsion_fixed C3 C4 N5 C6 0.00 2.00 ! CIS torsion - Actual value : 0.59 torsion_fixed N7 C4 N5 C6 180.00 2.00 ! TRANS torsion - Actual value : -179.77 torsion_fixed C3 C4 N7 C8 180.00 2.00 ! TRANS torsion - Actual value : 174.37 torsion_fixed N5 C4 N7 C8 0.00 2.00 ! CIS torsion - Actual value : -5.26 torsion_fixed C12 C11 C10 C9 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed C10 C11 C12 C13 0.00 2.00 ! CIS torsion - Actual value : -0.20 torsion_fixed C11 C10 C9 C8 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed C10 C9 C8 C13 0.00 2.00 ! CIS torsion - Actual value : 0.31 torsion_fixed C10 C9 C8 N7 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_fixed C9 C8 C13 C12 0.00 2.00 ! CIS torsion - Actual value : -0.55 torsion_fixed N7 C8 C13 C12 180.00 2.00 ! TRANS torsion - Actual value : 179.76 torsion_flexible C9 C8 N7 C4 147.00 20.00 ! Descriptive torsion - Actual value : 146.98 torsion_flexible C13 C8 N7 C4 -33.00 20.00 ! Descriptive torsion - Actual value : -33.33 torsion_fixed C11 C12 C13 C8 0.00 2.00 ! CIS torsion - Actual value : 0.50 torsion_fixed C18 C17 C16 C15 0.00 2.00 ! CIS torsion - Actual value : -0.08 torsion_fixed C16 C17 C18 C19 0.00 2.00 ! CIS torsion - Actual value : 0.29 torsion_fixed C16 C17 C18 O21 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C17 C16 C15 C20 0.00 2.00 ! CIS torsion - Actual value : 0.09 torsion_fixed C17 C16 C15 N14 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed C16 C15 C20 C19 0.00 2.00 ! CIS torsion - Actual value : -0.32 torsion_fixed N14 C15 C20 C19 180.00 2.00 ! TRANS torsion - Actual value : 179.74 torsion_flexible C16 C15 N14 C6 35.00 20.00 ! Descriptive torsion - Actual value : 34.76 torsion_flexible C20 C15 N14 C6 -145.00 20.00 ! Descriptive torsion - Actual value : -145.30 torsion_fixed C17 C18 C19 C20 0.00 2.00 ! CIS torsion - Actual value : -0.52 torsion_fixed O21 C18 C19 C20 180.00 2.00 ! TRANS torsion - Actual value : 179.77 torsion_fixed C17 C18 O21 C22 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_fixed C19 C18 O21 C22 0.00 2.00 ! CIS torsion - Actual value : -0.25 torsion_fixed C18 C19 C20 C15 0.00 2.00 ! CIS torsion - Actual value : 0.53 torsion_fixed C22 C23 C24 N25 180.00 2.00 ! TRANS torsion - Actual value : -177.66 torsion_flexible O28 C23 C24 N25 60.00 20.00 ! 60/90/120 torsion - Actual value : 62.26 torsion_flexible C23 C24 N25 C26 76.00 20.00 ! Descriptive torsion - Actual value : 76.33 torsion_flexible C23 C24 N25 C27 -170.00 20.00 ! Descriptive torsion - Actual value : -169.89 ! ! improper torsion angles ! torsion_fixed C6 N1 N5 N14 0.00 2.00 ! Actual value : -0.19 torsion_fixed C4 C3 N5 N7 0.00 2.00 ! Actual value : 0.21 torsion_fixed C3 C2 C4 BR 0.00 2.00 ! Actual value : -0.01 torsion_fixed C8 C9 C13 N7 0.00 2.00 ! Actual value : -0.18 torsion_fixed C15 C16 C20 N14 0.00 2.00 ! Actual value : -0.03 torsion_fixed C18 C17 C19 O21 0.00 2.00 ! Actual value : -0.16 torsion_fixed C23 C22 C24 O28 -35.00 2.00 ! Actual value : -34.31 torsion_fixed N25 C24 C26 C27 -35.00 2.00 ! Actual value : -39.10 !