! Filename = 4bf_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 08:35:51 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 4bf_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue 4BF ! centre CA ! atom CD1 CE1 CZ BR CE2 CD2 CG CB CA N \ C OXT O ! fragment_all CD1 CE1 CZ BR CE2 CD2 CG CB CA N \ C OXT O ! fragment_sc CD1 CE1 CZ BR CE2 CD2 CG CB CA N \ C OXT O ! side-chain CD1 CE1 CZ BR CE2 CD2 CG CB CA N \ C OXT O ! ! connectivity ! connect_all CD1 CE1 CZ BR connect_all CD1 CG CD2 CE2 CZ connect_all CG CB CA N connect_all CA C OXT connect_all C O ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 CD1 CG CB CA CA N C OXT O torsion tor2 CG CB CA N N C OXT O torsion tor3 CB CA C OXT OXT O ! ! bond lengths ! bond_distance CD1 CE1 1.383 0.020 bond_distance CD1 CG 1.383 0.020 bond_distance CE1 CZ 1.383 0.020 bond_distance CZ BR 1.892 0.020 bond_distance CZ CE2 1.384 0.020 bond_distance CE2 CD2 1.382 0.020 bond_distance CD2 CG 1.383 0.020 bond_distance CG CB 1.507 0.020 bond_distance CB CA 1.530 0.020 bond_distance CA N 1.469 0.020 bond_distance CA C 1.508 0.020 bond_distance C OXT 1.342 0.020 bond_distance C O 1.207 0.020 ! ! bond angles ! bond_angle CE1 CD1 CG 119.96 2.00 bond_angle CD1 CE1 CZ 120.00 2.00 bond_angle CE1 CZ BR 119.99 2.00 bond_angle CE1 CZ CE2 120.00 2.00 bond_angle BR CZ CE2 120.00 2.00 bond_angle CZ CE2 CD2 119.98 2.00 bond_angle CE2 CD2 CG 120.00 2.00 bond_angle CD1 CG CD2 120.04 2.00 bond_angle CD1 CG CB 119.99 2.00 bond_angle CD2 CG CB 119.97 2.00 bond_angle CG CB CA 109.44 2.00 bond_angle CB CA N 109.46 2.00 bond_angle CB CA C 109.47 2.00 bond_angle N CA C 109.41 2.00 bond_angle CA C OXT 119.95 2.00 bond_angle CA C O 120.01 2.00 bond_angle OXT C O 120.03 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed CG CD1 CE1 CZ 0.00 2.00 ! CIS torsion - Actual value : 0.45 torsion_fixed CE1 CD1 CG CD2 0.00 2.00 ! CIS torsion - Actual value : -0.50 torsion_fixed CE1 CD1 CG CB 180.00 2.00 ! TRANS torsion - Actual value : 179.78 torsion_fixed CD1 CE1 CZ BR 180.00 2.00 ! TRANS torsion - Actual value : 179.71 torsion_fixed CD1 CE1 CZ CE2 0.00 2.00 ! CIS torsion - Actual value : -0.17 torsion_fixed CE1 CZ CE2 CD2 0.00 2.00 ! CIS torsion - Actual value : -0.07 torsion_fixed BR CZ CE2 CD2 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_fixed CZ CE2 CD2 CG 0.00 2.00 ! CIS torsion - Actual value : 0.03 torsion_fixed CE2 CD2 CG CD1 0.00 2.00 ! CIS torsion - Actual value : 0.26 torsion_fixed CE2 CD2 CG CB 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_flexible CD1 CG CB CA -90.00 20.00 ! 60/90/120 torsion - Actual value : -90.22 torsion_flexible CD2 CG CB CA 90.00 20.00 ! 60/90/120 torsion - Actual value : 90.06 torsion_flexible CG CB CA N -60.00 20.00 ! 60/90/120 torsion - Actual value : -65.08 torsion_fixed CG CB CA C 180.00 2.00 ! TRANS torsion - Actual value : 175.01 torsion_flexible CB CA C OXT -90.00 20.00 ! 60/90/120 torsion - Actual value : -80.05 torsion_flexible CB CA C O 90.00 20.00 ! 60/90/120 torsion - Actual value : 99.96 torsion_flexible N CA C OXT 160.00 20.00 ! Descriptive torsion - Actual value : 160.00 torsion_flexible N CA C O -20.00 20.00 ! Descriptive torsion - Actual value : -19.99 ! ! improper torsion angles ! torsion_fixed CZ CE1 BR CE2 0.00 2.00 ! Actual value : 0.06 torsion_fixed CG CD1 CD2 CB 0.00 2.00 ! Actual value : 0.17 torsion_fixed CA CB N C 35.00 2.00 ! Actual value : 35.39 torsion_fixed C CA OXT O 0.00 2.00 ! Actual value : 0.00 !