! Filename = btr_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 02:24:24 2008 for A. Nonymous ! Auto-generated by XPLO2D from file btr_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue BTR ! centre CA ! atom N CA C O OXT CB CG CD1 NE1 CE2 \ CD2 CE3 CZ3 CH2 BR2 CZ2 ! fragment_all N CA C O OXT CB CG CD1 NE1 CE2 \ CD2 CE3 CZ3 CH2 BR2 CZ2 ! fragment_sc N CA C O OXT CB CG CD1 NE1 CE2 \ CD2 CE3 CZ3 CH2 BR2 CZ2 ! side-chain N CA C O OXT CB CG CD1 NE1 CE2 \ CD2 CE3 CZ3 CH2 BR2 CZ2 ! ! connectivity ! connect_all N CA C O connect_all CA CB CG CD1 NE1 CE2 CD2 CG connect_all C OXT connect_all CE2 CZ2 CH2 CZ3 CE3 CD2 connect_all CH2 BR2 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 N CA C O O OXT torsion tor2 CG CB CA N N C O OXT torsion tor3 CD1 CG CB CA N CA C O OXT ! ! bond lengths ! bond_distance N CA 1.469 0.020 bond_distance CA C 1.507 0.020 bond_distance CA CB 1.529 0.020 bond_distance C O 1.208 0.020 bond_distance C OXT 1.341 0.020 bond_distance CB CG 1.507 0.020 bond_distance CG CD1 1.341 0.020 bond_distance CG CD2 1.464 0.020 bond_distance CD1 NE1 1.368 0.020 bond_distance NE1 CE2 1.377 0.020 bond_distance CE2 CD2 1.406 0.020 bond_distance CE2 CZ2 1.391 0.020 bond_distance CD2 CE3 1.395 0.020 bond_distance CE3 CZ3 1.367 0.020 bond_distance CZ3 CH2 1.389 0.020 bond_distance CH2 BR2 1.891 0.020 bond_distance CH2 CZ2 1.378 0.020 ! ! bond angles ! bond_angle N CA C 109.45 2.00 bond_angle N CA CB 109.50 2.00 bond_angle C CA CB 109.54 2.00 bond_angle CA C O 119.96 2.00 bond_angle CA C OXT 120.00 2.00 bond_angle O C OXT 120.04 2.00 bond_angle CA CB CG 109.54 2.00 bond_angle CB CG CD1 126.49 2.00 bond_angle CB CG CD2 126.49 2.00 bond_angle CD1 CG CD2 107.02 2.00 bond_angle CG CD1 NE1 109.95 2.00 bond_angle CD1 NE1 CE2 109.81 2.00 bond_angle NE1 CE2 CD2 107.19 2.00 bond_angle NE1 CE2 CZ2 133.46 2.00 bond_angle CD2 CE2 CZ2 119.35 2.00 bond_angle CG CD2 CE2 106.02 2.00 bond_angle CG CD2 CE3 134.00 2.00 bond_angle CE2 CD2 CE3 119.97 2.00 bond_angle CD2 CE3 CZ3 119.75 2.00 bond_angle CE3 CZ3 CH2 120.53 2.00 bond_angle CZ3 CH2 BR2 119.68 2.00 bond_angle CZ3 CH2 CZ2 120.60 2.00 bond_angle BR2 CH2 CZ2 119.71 2.00 bond_angle CE2 CZ2 CH2 119.79 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_flexible N CA C O -30.00 20.00 ! Descriptive torsion - Actual value : -30.06 torsion_flexible N CA C OXT 150.00 20.00 ! Descriptive torsion - Actual value : 149.96 torsion_flexible CB CA C O 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.99 torsion_flexible CB CA C OXT -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.99 torsion_flexible N CA CB CG -60.00 20.00 ! 60/90/120 torsion - Actual value : -59.97 torsion_fixed C CA CB CG 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_flexible CA CB CG CD1 90.00 20.00 ! 60/90/120 torsion - Actual value : 90.00 torsion_flexible CA CB CG CD2 -90.00 20.00 ! 60/90/120 torsion - Actual value : -90.28 torsion_fixed CB CG CD1 NE1 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed CD2 CG CD1 NE1 0.00 2.00 ! CIS torsion - Actual value : 0.27 torsion_fixed CB CG CD2 CE2 180.00 2.00 ! TRANS torsion - Actual value : 179.80 torsion_fixed CB CG CD2 CE3 0.00 2.00 ! CIS torsion - Actual value : 0.76 torsion_fixed CD1 CG CD2 CE2 0.00 2.00 ! CIS torsion - Actual value : -0.44 torsion_fixed CD1 CG CD2 CE3 180.00 2.00 ! TRANS torsion - Actual value : -179.47 torsion_fixed CG CD1 NE1 CE2 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed CD1 NE1 CE2 CD2 0.00 2.00 ! CIS torsion - Actual value : -0.28 torsion_fixed CD1 NE1 CE2 CZ2 180.00 2.00 ! TRANS torsion - Actual value : -179.89 torsion_fixed NE1 CE2 CD2 CG 0.00 2.00 ! CIS torsion - Actual value : 0.43 torsion_fixed NE1 CE2 CD2 CE3 180.00 2.00 ! TRANS torsion - Actual value : 179.63 torsion_fixed CZ2 CE2 CD2 CG 180.00 2.00 ! TRANS torsion - Actual value : -179.89 torsion_fixed CZ2 CE2 CD2 CE3 0.00 2.00 ! CIS torsion - Actual value : -0.69 torsion_fixed NE1 CE2 CZ2 CH2 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed CD2 CE2 CZ2 CH2 0.00 2.00 ! CIS torsion - Actual value : 0.44 torsion_fixed CG CD2 CE3 CZ3 180.00 2.00 ! TRANS torsion - Actual value : 179.61 torsion_fixed CE2 CD2 CE3 CZ3 0.00 2.00 ! CIS torsion - Actual value : 0.68 torsion_fixed CD2 CE3 CZ3 CH2 0.00 2.00 ! CIS torsion - Actual value : -0.41 torsion_fixed CE3 CZ3 CH2 BR2 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed CE3 CZ3 CH2 CZ2 0.00 2.00 ! CIS torsion - Actual value : 0.15 torsion_fixed CZ3 CH2 CZ2 CE2 0.00 2.00 ! CIS torsion - Actual value : -0.17 torsion_fixed BR2 CH2 CZ2 CE2 180.00 2.00 ! TRANS torsion - Actual value : -179.97 ! ! improper torsion angles ! torsion_fixed CA N C CB 35.00 2.00 ! Actual value : 35.57 torsion_fixed C CA O OXT 0.00 2.00 ! Actual value : 0.01 torsion_fixed CG CB CD1 CD2 0.00 2.00 ! Actual value : -0.16 torsion_fixed CE2 NE1 CD2 CZ2 0.00 2.00 ! Actual value : 0.18 torsion_fixed CD2 CG CE2 CE3 0.00 2.00 ! Actual value : 0.43 torsion_fixed CH2 CZ3 BR2 CZ2 0.00 2.00 ! Actual value : 0.11 !