! Filename = bfa_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 23:30:54 2008 for A. Nonymous ! Auto-generated by XPLO2D from file bfa_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue BFA ! centre C1 ! atom BR C4 C3 C2 C1 N9 C8 C7 C6 C5 \ C12 C11 C13 C14 N10 CD1 OD1 ND1 CD2 CD3 \ ND2 CD7 CD8 ! fragment_all BR C4 C3 C2 C1 N9 C8 C7 C6 C5 \ C12 C11 C13 C14 N10 CD1 OD1 ND1 CD2 CD3 \ ND2 CD7 CD8 ! fragment_sc BR C4 C3 C2 C1 N9 C8 C7 C6 C5 \ C12 C11 C13 C14 N10 CD1 OD1 ND1 CD2 CD3 \ ND2 CD7 CD8 ! side-chain BR C4 C3 C2 C1 N9 C8 C7 C6 C5 \ C12 C11 C13 C14 N10 CD1 OD1 ND1 CD2 CD3 \ ND2 CD7 CD8 ! ! connectivity ! connect_all BR C5 C6 C7 C8 C13 N9 C11 C1 C2 C3 C4 connect_all C4 C12 C11 connect_all C4 CD1 OD1 connect_all C5 C14 C13 connect_all C12 N10 C14 connect_all CD1 ND1 CD2 CD3 ND2 CD7 connect_all ND2 CD8 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 CD2 CD3 ND2 CD8 CD7 CD8 ! ! bond lengths ! bond_distance BR C5 1.891 0.020 bond_distance C4 C3 1.386 0.020 bond_distance C4 C12 1.465 0.020 bond_distance C4 CD1 1.474 0.020 bond_distance C3 C2 1.390 0.020 bond_distance C2 C1 1.357 0.020 bond_distance C1 C11 1.412 0.020 bond_distance N9 C11 1.329 0.020 bond_distance N9 C13 1.328 0.020 bond_distance C8 C7 1.357 0.020 bond_distance C8 C13 1.412 0.020 bond_distance C7 C6 1.396 0.020 bond_distance C6 C5 1.359 0.020 bond_distance C5 C14 1.411 0.020 bond_distance C12 C11 1.466 0.020 bond_distance C12 N10 1.325 0.020 bond_distance C13 C14 1.468 0.020 bond_distance C14 N10 1.330 0.020 bond_distance CD1 OD1 1.216 0.020 bond_distance CD1 ND1 1.348 0.020 bond_distance ND1 CD2 1.465 0.020 bond_distance CD2 CD3 1.529 0.020 bond_distance CD3 ND2 1.469 0.020 bond_distance ND2 CD7 1.469 0.020 bond_distance ND2 CD8 1.468 0.020 ! ! bond angles ! bond_angle C3 C4 C12 118.53 2.00 bond_angle C3 C4 CD1 120.73 2.00 bond_angle C12 C4 CD1 120.74 2.00 bond_angle C4 C3 C2 121.31 2.00 bond_angle C3 C2 C1 122.58 2.00 bond_angle C2 C1 C11 120.51 2.00 bond_angle C11 N9 C13 119.57 2.00 bond_angle C7 C8 C13 119.62 2.00 bond_angle C8 C7 C6 121.72 2.00 bond_angle C7 C6 C5 121.69 2.00 bond_angle BR C5 C6 120.19 2.00 bond_angle BR C5 C14 120.22 2.00 bond_angle C6 C5 C14 119.59 2.00 bond_angle C4 C12 C11 118.28 2.00 bond_angle C4 C12 N10 121.24 2.00 bond_angle C11 C12 N10 120.48 2.00 bond_angle C1 C11 N9 121.09 2.00 bond_angle C1 C11 C12 118.79 2.00 bond_angle N9 C11 C12 120.12 2.00 bond_angle N9 C13 C8 121.12 2.00 bond_angle N9 C13 C14 120.19 2.00 bond_angle C8 C13 C14 118.70 2.00 bond_angle C5 C14 C13 118.69 2.00 bond_angle C5 C14 N10 121.11 2.00 bond_angle C13 C14 N10 120.21 2.00 bond_angle C12 N10 C14 119.44 2.00 bond_angle C4 CD1 OD1 120.02 2.00 bond_angle C4 CD1 ND1 120.01 2.00 bond_angle OD1 CD1 ND1 119.98 2.00 bond_angle CD1 ND1 CD2 120.02 2.00 bond_angle ND1 CD2 CD3 109.52 2.00 bond_angle CD2 CD3 ND2 109.51 2.00 bond_angle CD3 ND2 CD7 106.67 2.00 bond_angle CD3 ND2 CD8 106.71 2.00 bond_angle CD7 ND2 CD8 106.69 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed C12 C4 C3 C2 0.00 2.00 ! CIS torsion - Actual value : 0.21 torsion_fixed CD1 C4 C3 C2 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed C3 C4 C12 C11 0.00 2.00 ! CIS torsion - Actual value : -0.50 torsion_fixed C3 C4 C12 N10 180.00 2.00 ! TRANS torsion - Actual value : -179.63 torsion_fixed CD1 C4 C12 C11 180.00 2.00 ! TRANS torsion - Actual value : 179.76 torsion_fixed CD1 C4 C12 N10 0.00 2.00 ! CIS torsion - Actual value : 0.63 torsion_fixed C3 C4 CD1 OD1 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed C3 C4 CD1 ND1 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C12 C4 CD1 OD1 0.00 2.00 ! CIS torsion - Actual value : -0.23 torsion_fixed C12 C4 CD1 ND1 180.00 2.00 ! TRANS torsion - Actual value : 179.72 torsion_fixed C4 C3 C2 C1 0.00 2.00 ! CIS torsion - Actual value : 0.06 torsion_fixed C3 C2 C1 C11 0.00 2.00 ! CIS torsion - Actual value : -0.02 torsion_fixed C2 C1 C11 N9 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed C2 C1 C11 C12 0.00 2.00 ! CIS torsion - Actual value : -0.28 torsion_fixed C13 N9 C11 C1 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed C13 N9 C11 C12 0.00 2.00 ! CIS torsion - Actual value : 0.20 torsion_fixed C11 N9 C13 C8 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C11 N9 C13 C14 0.00 2.00 ! CIS torsion - Actual value : 0.08 torsion_fixed C13 C8 C7 C6 0.00 2.00 ! CIS torsion - Actual value : 0.12 torsion_fixed C7 C8 C13 N9 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C7 C8 C13 C14 0.00 2.00 ! CIS torsion - Actual value : -0.10 torsion_fixed C8 C7 C6 C5 0.00 2.00 ! CIS torsion - Actual value : -0.09 torsion_fixed C7 C6 C5 BR 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C7 C6 C5 C14 0.00 2.00 ! CIS torsion - Actual value : 0.04 torsion_fixed BR C5 C14 C13 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed BR C5 C14 N10 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C6 C5 C14 C13 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed C6 C5 C14 N10 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C4 C12 C11 C1 0.00 2.00 ! CIS torsion - Actual value : 0.53 torsion_fixed C4 C12 C11 N9 180.00 2.00 ! TRANS torsion - Actual value : -179.69 torsion_fixed N10 C12 C11 C1 180.00 2.00 ! TRANS torsion - Actual value : 179.67 torsion_fixed N10 C12 C11 N9 0.00 2.00 ! CIS torsion - Actual value : -0.56 torsion_fixed C4 C12 N10 C14 180.00 2.00 ! TRANS torsion - Actual value : 179.71 torsion_fixed C11 C12 N10 C14 0.00 2.00 ! CIS torsion - Actual value : 0.60 torsion_fixed N9 C13 C14 C5 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed N9 C13 C14 N10 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed C8 C13 C14 C5 0.00 2.00 ! CIS torsion - Actual value : 0.04 torsion_fixed C8 C13 C14 N10 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_fixed C5 C14 N10 C12 180.00 2.00 ! TRANS torsion - Actual value : 179.68 torsion_fixed C13 C14 N10 C12 0.00 2.00 ! CIS torsion - Actual value : -0.33 torsion_fixed C4 CD1 ND1 CD2 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed OD1 CD1 ND1 CD2 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed CD1 ND1 CD2 CD3 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed ND1 CD2 CD3 ND2 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed CD2 CD3 ND2 CD7 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_flexible CD2 CD3 ND2 CD8 -60.00 20.00 ! 60/90/120 torsion - Actual value : -66.21 ! ! improper torsion angles ! torsion_fixed C4 C3 C12 CD1 0.00 2.00 ! Actual value : -0.15 torsion_fixed C5 BR C6 C14 0.00 2.00 ! Actual value : -0.01 torsion_fixed C12 C4 C11 N10 0.00 2.00 ! Actual value : 0.48 torsion_fixed C11 C1 N9 C12 0.00 2.00 ! Actual value : -0.14 torsion_fixed C13 N9 C8 C14 0.00 2.00 ! Actual value : 0.05 torsion_fixed C14 C5 C13 N10 0.00 2.00 ! Actual value : 0.00 torsion_fixed CD1 C4 OD1 ND1 0.00 2.00 ! Actual value : -0.03 torsion_fixed ND2 CD3 CD7 CD8 -35.00 2.00 ! Actual value : -39.10 !