! Filename = mfp_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sat Mar 1 19:13:28 2008 for A. Nonymous ! Auto-generated by XPLO2D from file mfp_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue MFP ! centre C1 ! atom C22 C1 C5 C4 C3 C11 C10 C9 C8 C12 \ C17 C16 C13 C15 C20 N2 N6 N7 BR N18 \ N19 C21 C23 C24 C25 O26 C27 C28 C29 N30 \ C31 C32 O33 ! fragment_all C22 C1 C5 C4 C3 C11 C10 C9 C8 C12 \ C17 C16 C13 C15 C20 N2 N6 N7 BR N18 \ N19 C21 C23 C24 C25 O26 C27 C28 C29 N30 \ C31 C32 O33 ! fragment_sc C22 C1 C5 C4 C3 C11 C10 C9 C8 C12 \ C17 C16 C13 C15 C20 N2 N6 N7 BR N18 \ N19 C21 C23 C24 C25 O26 C27 C28 C29 N30 \ C31 C32 O33 ! side-chain C22 C1 C5 C4 C3 C11 C10 C9 C8 C12 \ C17 C16 C13 C15 C20 N2 N6 N7 BR N18 \ N19 C21 C23 C24 C25 O26 C27 C28 C29 N30 \ C31 C32 O33 ! ! connectivity ! connect_all C22 C21 C20 N19 C5 C4 C3 N2 C1 N6 C5 connect_all C22 C23 C24 C25 C20 connect_all C3 N7 C8 C9 C10 C11 C12 C13 C8 connect_all C11 C15 connect_all C9 BR connect_all C17 C16 N7 connect_all C17 N18 connect_all C23 O26 C27 C28 C29 N30 C31 connect_all C28 O33 connect_all N30 C32 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 N7 C16 C17 N18 N18 torsion tor2 C3 N7 C8 C9 C11 C10 C9 C12 C13 C15 BR torsion tor3 C3 N7 C16 C17 C17 N18 torsion tor4 C5 N19 C20 C21 C22 C21 C23 C24 C25 O26 C27 C28 C29 \ N30 C31 C32 O33 torsion tor5 O26 C27 C28 O33 C29 N30 C31 C32 O33 torsion tor6 O33 C28 C29 N30 N30 C31 C32 torsion tor7 C28 C29 N30 C31 C31 C32 ! ! bond lengths ! bond_distance C22 C21 1.381 0.020 bond_distance C22 C23 1.387 0.020 bond_distance C1 N2 1.316 0.020 bond_distance C1 N6 1.317 0.020 bond_distance C5 C4 1.392 0.020 bond_distance C5 N6 1.331 0.020 bond_distance C5 N19 1.386 0.020 bond_distance C4 C3 1.390 0.020 bond_distance C3 N2 1.333 0.020 bond_distance C3 N7 1.388 0.020 bond_distance C11 C10 1.382 0.020 bond_distance C11 C12 1.384 0.020 bond_distance C11 C15 1.507 0.020 bond_distance C10 C9 1.382 0.020 bond_distance C9 C8 1.389 0.020 bond_distance C9 BR 1.890 0.020 bond_distance C8 C13 1.388 0.020 bond_distance C8 N7 1.398 0.020 bond_distance C12 C13 1.380 0.020 bond_distance C17 C16 1.472 0.020 bond_distance C17 N18 1.136 0.020 bond_distance C16 N7 1.465 0.020 bond_distance C20 N19 1.400 0.020 bond_distance C20 C21 1.388 0.020 bond_distance C20 C25 1.388 0.020 bond_distance C23 C24 1.386 0.020 bond_distance C23 O26 1.360 0.020 bond_distance C24 C25 1.381 0.020 bond_distance O26 C27 1.430 0.020 bond_distance C27 C28 1.530 0.020 bond_distance C28 C29 1.530 0.020 bond_distance C28 O33 1.429 0.020 bond_distance C29 N30 1.469 0.020 bond_distance N30 C31 1.467 0.020 bond_distance N30 C32 1.469 0.020 ! ! bond angles ! bond_angle C21 C22 C23 120.06 2.00 bond_angle N2 C1 N6 122.01 2.00 bond_angle C4 C5 N6 119.01 2.00 bond_angle C4 C5 N19 120.47 2.00 bond_angle N6 C5 N19 120.52 2.00 bond_angle C5 C4 C3 118.29 2.00 bond_angle C4 C3 N2 119.03 2.00 bond_angle C4 C3 N7 120.55 2.00 bond_angle N2 C3 N7 120.42 2.00 bond_angle C10 C11 C12 120.06 2.00 bond_angle C10 C11 C15 120.01 2.00 bond_angle C12 C11 C15 119.92 2.00 bond_angle C11 C10 C9 120.11 2.00 bond_angle C10 C9 C8 119.90 2.00 bond_angle C10 C9 BR 120.04 2.00 bond_angle C8 C9 BR 120.06 2.00 bond_angle C9 C8 C13 119.85 2.00 bond_angle C9 C8 N7 120.05 2.00 bond_angle C13 C8 N7 120.09 2.00 bond_angle C11 C12 C13 120.12 2.00 bond_angle C16 C17 N18 179.95 2.00 bond_angle C17 C16 N7 109.51 2.00 bond_angle C8 C13 C12 119.96 2.00 bond_angle N19 C20 C21 119.98 2.00 bond_angle N19 C20 C25 120.01 2.00 bond_angle C21 C20 C25 120.01 2.00 bond_angle C1 N2 C3 120.82 2.00 bond_angle C1 N6 C5 120.84 2.00 bond_angle C3 N7 C8 120.07 2.00 bond_angle C3 N7 C16 119.93 2.00 bond_angle C8 N7 C16 120.00 2.00 bond_angle C5 N19 C20 119.98 2.00 bond_angle C22 C21 C20 119.94 2.00 bond_angle C22 C23 C24 120.02 2.00 bond_angle C22 C23 O26 120.01 2.00 bond_angle C24 C23 O26 119.97 2.00 bond_angle C23 C24 C25 120.02 2.00 bond_angle C20 C25 C24 119.95 2.00 bond_angle C23 O26 C27 106.80 2.00 bond_angle O26 C27 C28 109.42 2.00 bond_angle C27 C28 C29 109.46 2.00 bond_angle C27 C28 O33 109.51 2.00 bond_angle C29 C28 O33 109.43 2.00 bond_angle C28 C29 N30 109.48 2.00 bond_angle C29 N30 C31 106.75 2.00 bond_angle C29 N30 C32 106.69 2.00 bond_angle C31 N30 C32 106.68 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed C23 C22 C21 C20 0.00 2.00 ! CIS torsion - Actual value : 0.03 torsion_fixed C21 C22 C23 C24 0.00 2.00 ! CIS torsion - Actual value : 0.25 torsion_fixed C21 C22 C23 O26 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed N6 C1 N2 C3 0.00 2.00 ! CIS torsion - Actual value : -0.39 torsion_fixed N2 C1 N6 C5 0.00 2.00 ! CIS torsion - Actual value : 0.69 torsion_fixed N6 C5 C4 C3 0.00 2.00 ! CIS torsion - Actual value : 0.31 torsion_fixed N19 C5 C4 C3 180.00 2.00 ! TRANS torsion - Actual value : 179.93 torsion_fixed C4 C5 N6 C1 0.00 2.00 ! CIS torsion - Actual value : -0.63 torsion_fixed N19 C5 N6 C1 180.00 2.00 ! TRANS torsion - Actual value : 179.74 torsion_fixed C4 C5 N19 C20 180.00 2.00 ! TRANS torsion - Actual value : -174.78 torsion_fixed N6 C5 N19 C20 0.00 2.00 ! CIS torsion - Actual value : 4.84 torsion_fixed C5 C4 C3 N2 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed C5 C4 C3 N7 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C4 C3 N2 C1 0.00 2.00 ! CIS torsion - Actual value : 0.06 torsion_fixed N7 C3 N2 C1 180.00 2.00 ! TRANS torsion - Actual value : -179.94 torsion_fixed C4 C3 N7 C8 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C4 C3 N7 C16 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed N2 C3 N7 C8 0.00 2.00 ! CIS torsion - Actual value : 0.02 torsion_fixed N2 C3 N7 C16 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C12 C11 C10 C9 0.00 2.00 ! CIS torsion - Actual value : -0.20 torsion_fixed C15 C11 C10 C9 180.00 2.00 ! TRANS torsion - Actual value : 179.68 torsion_fixed C10 C11 C12 C13 0.00 2.00 ! CIS torsion - Actual value : -0.07 torsion_fixed C15 C11 C12 C13 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_fixed C11 C10 C9 C8 0.00 2.00 ! CIS torsion - Actual value : 0.53 torsion_fixed C11 C10 C9 BR 180.00 2.00 ! TRANS torsion - Actual value : 179.91 torsion_fixed C10 C9 C8 C13 0.00 2.00 ! CIS torsion - Actual value : -0.60 torsion_fixed C10 C9 C8 N7 180.00 2.00 ! TRANS torsion - Actual value : 179.68 torsion_fixed BR C9 C8 C13 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed BR C9 C8 N7 0.00 2.00 ! CIS torsion - Actual value : 0.30 torsion_fixed C9 C8 C13 C12 0.00 2.00 ! CIS torsion - Actual value : 0.33 torsion_fixed N7 C8 C13 C12 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_flexible C9 C8 N7 C3 -90.00 20.00 ! 60/90/120 torsion - Actual value : -90.29 torsion_flexible C9 C8 N7 C16 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.72 torsion_flexible C13 C8 N7 C3 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.99 torsion_flexible C13 C8 N7 C16 -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.99 torsion_fixed C11 C12 C13 C8 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_flexible N18 C17 C16 N7 39.00 20.00 ! Descriptive torsion - Actual value : 38.94 torsion_flexible C17 C16 N7 C3 60.00 20.00 ! 60/90/120 torsion - Actual value : 60.00 torsion_flexible C17 C16 N7 C8 -120.00 20.00 ! 60/90/120 torsion - Actual value : -120.02 torsion_flexible C21 C20 N19 C5 33.00 20.00 ! Descriptive torsion - Actual value : 33.14 torsion_flexible C25 C20 N19 C5 -147.00 20.00 ! Descriptive torsion - Actual value : -146.84 torsion_fixed N19 C20 C21 C22 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C25 C20 C21 C22 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed N19 C20 C25 C24 180.00 2.00 ! TRANS torsion - Actual value : 179.76 torsion_fixed C21 C20 C25 C24 0.00 2.00 ! CIS torsion - Actual value : -0.22 torsion_fixed C22 C23 C24 C25 0.00 2.00 ! CIS torsion - Actual value : -0.52 torsion_fixed O26 C23 C24 C25 180.00 2.00 ! TRANS torsion - Actual value : 179.79 torsion_fixed C22 C23 O26 C27 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C24 C23 O26 C27 0.00 2.00 ! CIS torsion - Actual value : -0.32 torsion_fixed C23 C24 C25 C20 0.00 2.00 ! CIS torsion - Actual value : 0.50 torsion_fixed C23 O26 C27 C28 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed O26 C27 C28 C29 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_flexible O26 C27 C28 O33 -60.00 20.00 ! 60/90/120 torsion - Actual value : -60.01 torsion_fixed C27 C28 C29 N30 180.00 2.00 ! TRANS torsion - Actual value : -178.83 torsion_flexible O33 C28 C29 N30 60.00 20.00 ! 60/90/120 torsion - Actual value : 61.16 torsion_flexible C28 C29 N30 C31 76.00 20.00 ! Descriptive torsion - Actual value : 75.86 torsion_fixed C28 C29 N30 C32 180.00 2.00 ! TRANS torsion - Actual value : -170.37 ! ! improper torsion angles ! torsion_fixed C5 C4 N6 N19 0.00 2.00 ! Actual value : -0.22 torsion_fixed C3 C4 N2 N7 0.00 2.00 ! Actual value : 0.00 torsion_fixed C11 C10 C12 C15 0.00 2.00 ! Actual value : -0.07 torsion_fixed C9 C10 C8 BR 0.00 2.00 ! Actual value : -0.39 torsion_fixed C8 C9 C13 N7 0.00 2.00 ! Actual value : 0.16 torsion_fixed C20 N19 C21 C25 0.00 2.00 ! Actual value : 0.01 torsion_fixed N7 C3 C8 C16 0.00 2.00 ! Actual value : -0.01 torsion_fixed C23 C22 C24 O26 0.00 2.00 ! Actual value : -0.17 torsion_fixed C28 C27 C29 O33 -35.00 2.00 ! Actual value : -34.34 torsion_fixed N30 C29 C31 C32 -35.00 2.00 ! Actual value : -39.14 !