! Filename = bde_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 22:59:15 2008 for A. Nonymous ! Auto-generated by XPLO2D from file bde_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue BDE ! centre CAE ! atom CAE CAF CAA NAB CAC CAD CAG OAU NAH NAI \ CAJ CAK CAL CAM BRAT CAN OAS CAO BRAR CAP \ OAQ ! fragment_all CAE CAF CAA NAB CAC CAD CAG OAU NAH NAI \ CAJ CAK CAL CAM BRAT CAN OAS CAO BRAR CAP \ OAQ ! fragment_sc CAE CAF CAA NAB CAC CAD CAG OAU NAH NAI \ CAJ CAK CAL CAM BRAT CAN OAS CAO BRAR CAP \ OAQ ! side-chain CAE CAF CAA NAB CAC CAD CAG OAU NAH NAI \ CAJ CAK CAL CAM BRAT CAN OAS CAO BRAR CAP \ OAQ ! ! connectivity ! connect_all CAE CAF CAA NAB CAC CAD CAE connect_all CAD CAG OAU connect_all CAG NAH NAI CAJ CAK CAL CAM BRAT connect_all CAK CAP CAO CAN CAM connect_all CAN OAS connect_all CAO BRAR connect_all CAP OAQ ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! ! ! bond lengths ! bond_distance CAE CAF 1.384 0.020 bond_distance CAE CAD 1.401 0.020 bond_distance CAF CAA 1.384 0.020 bond_distance CAA NAB 1.319 0.020 bond_distance NAB CAC 1.317 0.020 bond_distance CAC CAD 1.396 0.020 bond_distance CAD CAG 1.479 0.020 bond_distance CAG OAU 1.216 0.020 bond_distance CAG NAH 1.347 0.020 bond_distance NAH NAI 1.401 0.020 bond_distance NAI CAJ 1.299 0.020 bond_distance CAJ CAK 1.473 0.020 bond_distance CAK CAL 1.398 0.020 bond_distance CAK CAP 1.401 0.020 bond_distance CAL CAM 1.379 0.020 bond_distance CAM BRAT 1.891 0.020 bond_distance CAM CAN 1.391 0.020 bond_distance CAN OAS 1.358 0.020 bond_distance CAN CAO 1.388 0.020 bond_distance CAO BRAR 1.891 0.020 bond_distance CAO CAP 1.384 0.020 bond_distance CAP OAQ 1.359 0.020 ! ! bond angles ! bond_angle CAF CAE CAD 118.25 2.00 bond_angle CAE CAF CAA 119.31 2.00 bond_angle CAF CAA NAB 121.09 2.00 bond_angle CAA NAB CAC 121.88 2.00 bond_angle NAB CAC CAD 120.54 2.00 bond_angle CAE CAD CAC 118.92 2.00 bond_angle CAE CAD CAG 120.54 2.00 bond_angle CAC CAD CAG 120.54 2.00 bond_angle CAD CAG OAU 119.99 2.00 bond_angle CAD CAG NAH 120.00 2.00 bond_angle OAU CAG NAH 120.01 2.00 bond_angle CAG NAH NAI 120.02 2.00 bond_angle NAH NAI CAJ 120.03 2.00 bond_angle NAI CAJ CAK 119.97 2.00 bond_angle CAJ CAK CAL 120.07 2.00 bond_angle CAJ CAK CAP 120.18 2.00 bond_angle CAL CAK CAP 119.75 2.00 bond_angle CAK CAL CAM 119.93 2.00 bond_angle CAL CAM BRAT 119.91 2.00 bond_angle CAL CAM CAN 120.22 2.00 bond_angle BRAT CAM CAN 119.87 2.00 bond_angle CAM CAN OAS 119.90 2.00 bond_angle CAM CAN CAO 120.25 2.00 bond_angle OAS CAN CAO 119.85 2.00 bond_angle CAN CAO BRAR 119.97 2.00 bond_angle CAN CAO CAP 120.04 2.00 bond_angle BRAR CAO CAP 119.99 2.00 bond_angle CAK CAP CAO 119.82 2.00 bond_angle CAK CAP OAQ 120.08 2.00 bond_angle CAO CAP OAQ 120.10 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed CAD CAE CAF CAA 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed CAF CAE CAD CAC 0.00 2.00 ! CIS torsion - Actual value : 0.32 torsion_fixed CAF CAE CAD CAG 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_fixed CAE CAF CAA NAB 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed CAF CAA NAB CAC 0.00 2.00 ! CIS torsion - Actual value : -0.27 torsion_fixed CAA NAB CAC CAD 0.00 2.00 ! CIS torsion - Actual value : 0.56 torsion_fixed NAB CAC CAD CAE 0.00 2.00 ! CIS torsion - Actual value : -0.58 torsion_fixed NAB CAC CAD CAG 180.00 2.00 ! TRANS torsion - Actual value : 179.74 torsion_fixed CAE CAD CAG OAU 0.00 2.00 ! CIS torsion - Actual value : 0.08 torsion_fixed CAE CAD CAG NAH 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed CAC CAD CAG OAU 180.00 2.00 ! TRANS torsion - Actual value : 179.75 torsion_fixed CAC CAD CAG NAH 0.00 2.00 ! CIS torsion - Actual value : -0.29 torsion_fixed CAD CAG NAH NAI 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed OAU CAG NAH NAI 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed CAG NAH NAI CAJ 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_fixed NAH NAI CAJ CAK 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed NAI CAJ CAK CAL 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed NAI CAJ CAK CAP 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed CAJ CAK CAL CAM 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed CAP CAK CAL CAM 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed CAJ CAK CAP CAO 180.00 2.00 ! TRANS torsion - Actual value : 179.76 torsion_fixed CAJ CAK CAP OAQ 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed CAL CAK CAP CAO 0.00 2.00 ! CIS torsion - Actual value : -0.24 torsion_fixed CAL CAK CAP OAQ 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_fixed CAK CAL CAM BRAT 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed CAK CAL CAM CAN 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed CAL CAM CAN OAS 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed CAL CAM CAN CAO 0.00 2.00 ! CIS torsion - Actual value : 0.24 torsion_fixed BRAT CAM CAN OAS 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed BRAT CAM CAN CAO 180.00 2.00 ! TRANS torsion - Actual value : -179.75 torsion_fixed CAM CAN CAO BRAR 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed CAM CAN CAO CAP 0.00 2.00 ! CIS torsion - Actual value : -0.48 torsion_fixed OAS CAN CAO BRAR 0.00 2.00 ! CIS torsion - Actual value : 0.26 torsion_fixed OAS CAN CAO CAP 180.00 2.00 ! TRANS torsion - Actual value : 179.81 torsion_fixed CAN CAO CAP CAK 0.00 2.00 ! CIS torsion - Actual value : 0.48 torsion_fixed CAN CAO CAP OAQ 180.00 2.00 ! TRANS torsion - Actual value : -179.76 torsion_fixed BRAR CAO CAP CAK 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed BRAR CAO CAP OAQ 0.00 2.00 ! CIS torsion - Actual value : -0.21 ! ! improper torsion angles ! torsion_fixed CAD CAE CAC CAG 0.00 2.00 ! Actual value : -0.19 torsion_fixed CAG CAD OAU NAH 0.00 2.00 ! Actual value : -0.02 torsion_fixed CAK CAJ CAL CAP 0.00 2.00 ! Actual value : 0.00 torsion_fixed CAM CAL BRAT CAN 0.00 2.00 ! Actual value : 0.01 torsion_fixed CAN CAM OAS CAO 0.00 2.00 ! Actual value : 0.17 torsion_fixed CAO CAN BRAR CAP 0.00 2.00 ! Actual value : -0.25 torsion_fixed CAP CAK CAO OAQ 0.00 2.00 ! Actual value : 0.13 !