! Filename = r01_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 15:35:05 2008 for A. Nonymous ! Auto-generated by XPLO2D from file r01_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue R01 ! centre C1 ! atom C1G C1 O2 C4A C3A C2A C1A C2B C3B C4B \ C1C C5B C6B N1D C1F C1E C2E C3E C6A C5A \ C2G C3G C4G C1B BR27 C5G C6G ! fragment_all C1G C1 O2 C4A C3A C2A C1A C2B C3B C4B \ C1C C5B C6B N1D C1F C1E C2E C3E C6A C5A \ C2G C3G C4G C1B BR27 C5G C6G ! fragment_sc C1G C1 O2 C4A C3A C2A C1A C2B C3B C4B \ C1C C5B C6B N1D C1F C1E C2E C3E C6A C5A \ C2G C3G C4G C1B BR27 C5G C6G ! side-chain C1G C1 O2 C4A C3A C2A C1A C2B C3B C4B \ C1C C5B C6B N1D C1F C1E C2E C3E C6A C5A \ C2G C3G C4G C1B BR27 C5G C6G ! ! connectivity ! connect_all C1G C1 O2 connect_all C1G C2G C3G C4G BR27 connect_all C1G C6G C5G C4G connect_all C1 C4A C3A C2A C1A C6A C5A C4A connect_all C1A C1B C2B C3B C4B C1C N1D C1F connect_all C4B C5B C6B C1B connect_all N1D C1E C2E C3E ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C3A C4A C1 C1G C1G O2 C2G C3G C4G BR27 C5G C6G torsion tor2 C2A C1A C1B C2B C2B C3B C4B C1C C5B C6B N1D C1F \ C1E C2E C3E torsion tor3 C3B C4B C1C N1D N1D C1F C1E C2E C3E torsion tor4 C4B C1C N1D C1F C1F C1E C2E C3E torsion tor5 C1F N1D C1E C2E C2E C3E torsion tor6 N1D C1E C2E C3E C3E ! ! bond lengths ! bond_distance C1G C1 1.477 0.020 bond_distance C1G C2G 1.397 0.020 bond_distance C1G C6G 1.396 0.020 bond_distance C1 O2 1.216 0.020 bond_distance C1 C4A 1.475 0.020 bond_distance C4A C3A 1.398 0.020 bond_distance C4A C5A 1.398 0.020 bond_distance C3A C2A 1.375 0.020 bond_distance C2A C1A 1.395 0.020 bond_distance C1A C6A 1.396 0.020 bond_distance C1A C1B 1.483 0.020 bond_distance C2B C3B 1.381 0.020 bond_distance C2B C1B 1.394 0.020 bond_distance C3B C4B 1.384 0.020 bond_distance C4B C1C 1.507 0.020 bond_distance C4B C5B 1.382 0.020 bond_distance C1C N1D 1.468 0.020 bond_distance C5B C6B 1.380 0.020 bond_distance C6B C1B 1.393 0.020 bond_distance N1D C1F 1.468 0.020 bond_distance N1D C1E 1.470 0.020 bond_distance C1E C2E 1.507 0.020 bond_distance C2E C3E 1.310 0.020 bond_distance C6A C5A 1.375 0.020 bond_distance C2G C3G 1.379 0.020 bond_distance C3G C4G 1.384 0.020 bond_distance C4G BR27 1.891 0.020 bond_distance C4G C5G 1.385 0.020 bond_distance C5G C6G 1.379 0.020 ! ! bond angles ! bond_angle C1 C1G C2G 120.11 2.00 bond_angle C1 C1G C6G 120.12 2.00 bond_angle C2G C1G C6G 119.77 2.00 bond_angle C1G C1 O2 119.99 2.00 bond_angle C1G C1 C4A 120.01 2.00 bond_angle O2 C1 C4A 120.01 2.00 bond_angle C1 C4A C3A 120.04 2.00 bond_angle C1 C4A C5A 120.08 2.00 bond_angle C3A C4A C5A 119.88 2.00 bond_angle C4A C3A C2A 120.01 2.00 bond_angle C3A C2A C1A 120.01 2.00 bond_angle C2A C1A C6A 120.07 2.00 bond_angle C2A C1A C1B 119.99 2.00 bond_angle C6A C1A C1B 119.94 2.00 bond_angle C3B C2B C1B 119.83 2.00 bond_angle C2B C3B C4B 120.12 2.00 bond_angle C3B C4B C1C 119.84 2.00 bond_angle C3B C4B C5B 120.24 2.00 bond_angle C1C C4B C5B 119.93 2.00 bond_angle C4B C1C N1D 109.47 2.00 bond_angle C4B C5B C6B 120.19 2.00 bond_angle C5B C6B C1B 119.86 2.00 bond_angle C1C N1D C1F 106.71 2.00 bond_angle C1C N1D C1E 106.66 2.00 bond_angle C1F N1D C1E 106.73 2.00 bond_angle N1D C1E C2E 109.43 2.00 bond_angle C1E C2E C3E 119.99 2.00 bond_angle C1A C6A C5A 120.00 2.00 bond_angle C4A C5A C6A 120.02 2.00 bond_angle C1G C2G C3G 119.82 2.00 bond_angle C2G C3G C4G 120.13 2.00 bond_angle C3G C4G BR27 119.83 2.00 bond_angle C3G C4G C5G 120.33 2.00 bond_angle BR27 C4G C5G 119.84 2.00 bond_angle C1A C1B C2B 120.10 2.00 bond_angle C1A C1B C6B 120.13 2.00 bond_angle C2B C1B C6B 119.77 2.00 bond_angle C4G C5G C6G 120.14 2.00 bond_angle C1G C6G C5G 119.82 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed C2G C1G C1 O2 0.00 2.00 ! CIS torsion - Actual value : -7.55 torsion_fixed C2G C1G C1 C4A 180.00 2.00 ! TRANS torsion - Actual value : 172.37 torsion_fixed C6G C1G C1 O2 180.00 2.00 ! TRANS torsion - Actual value : 172.16 torsion_fixed C6G C1G C1 C4A 0.00 2.00 ! CIS torsion - Actual value : -7.92 torsion_fixed C1 C1G C2G C3G 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C6G C1G C2G C3G 0.00 2.00 ! CIS torsion - Actual value : 0.28 torsion_fixed C1 C1G C6G C5G 180.00 2.00 ! TRANS torsion - Actual value : 179.75 torsion_fixed C2G C1G C6G C5G 0.00 2.00 ! CIS torsion - Actual value : -0.54 torsion_flexible C1G C1 C4A C3A 146.00 20.00 ! Descriptive torsion - Actual value : 145.99 torsion_flexible C1G C1 C4A C5A -34.00 20.00 ! Descriptive torsion - Actual value : -33.92 torsion_flexible O2 C1 C4A C3A -34.00 20.00 ! Descriptive torsion - Actual value : -34.08 torsion_flexible O2 C1 C4A C5A 146.00 20.00 ! Descriptive torsion - Actual value : 146.00 torsion_fixed C1 C4A C3A C2A 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_fixed C5A C4A C3A C2A 0.00 2.00 ! CIS torsion - Actual value : -0.09 torsion_fixed C1 C4A C5A C6A 180.00 2.00 ! TRANS torsion - Actual value : 179.72 torsion_fixed C3A C4A C5A C6A 0.00 2.00 ! CIS torsion - Actual value : -0.19 torsion_fixed C4A C3A C2A C1A 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_fixed C3A C2A C1A C6A 0.00 2.00 ! CIS torsion - Actual value : 0.28 torsion_fixed C3A C2A C1A C1B 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed C2A C1A C6A C5A 0.00 2.00 ! CIS torsion - Actual value : -0.57 torsion_fixed C1B C1A C6A C5A 180.00 2.00 ! TRANS torsion - Actual value : 179.75 torsion_flexible C2A C1A C1B C2B 140.00 20.00 ! Descriptive torsion - Actual value : 140.24 torsion_flexible C2A C1A C1B C6B -40.00 20.00 ! Descriptive torsion - Actual value : -39.71 torsion_flexible C6A C1A C1B C2B -40.00 20.00 ! Descriptive torsion - Actual value : -40.08 torsion_flexible C6A C1A C1B C6B 140.00 20.00 ! Descriptive torsion - Actual value : 139.97 torsion_fixed C1B C2B C3B C4B 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_fixed C3B C2B C1B C1A 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C3B C2B C1B C6B 0.00 2.00 ! CIS torsion - Actual value : -0.06 torsion_fixed C2B C3B C4B C1C 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C2B C3B C4B C5B 0.00 2.00 ! CIS torsion - Actual value : 0.23 torsion_flexible C3B C4B C1C N1D 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.98 torsion_flexible C5B C4B C1C N1D -90.00 20.00 ! 60/90/120 torsion - Actual value : -90.27 torsion_fixed C3B C4B C5B C6B 0.00 2.00 ! CIS torsion - Actual value : -0.51 torsion_fixed C1C C4B C5B C6B 180.00 2.00 ! TRANS torsion - Actual value : 179.74 torsion_flexible C4B C1C N1D C1F 60.00 20.00 ! 60/90/120 torsion - Actual value : 66.20 torsion_fixed C4B C1C N1D C1E 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C4B C5B C6B C1B 0.00 2.00 ! CIS torsion - Actual value : 0.50 torsion_fixed C5B C6B C1B C1A 180.00 2.00 ! TRANS torsion - Actual value : 179.74 torsion_fixed C5B C6B C1B C2B 0.00 2.00 ! CIS torsion - Actual value : -0.21 torsion_fixed C1C N1D C1E C2E 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_flexible C1F N1D C1E C2E -60.00 20.00 ! 60/90/120 torsion - Actual value : -66.22 torsion_flexible N1D C1E C2E C3E 120.00 20.00 ! 60/90/120 torsion - Actual value : 120.04 torsion_fixed C1A C6A C5A C4A 0.00 2.00 ! CIS torsion - Actual value : 0.52 torsion_fixed C1G C2G C3G C4G 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed C2G C3G C4G BR27 180.00 2.00 ! TRANS torsion - Actual value : -179.92 torsion_fixed C2G C3G C4G C5G 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed C3G C4G C5G C6G 0.00 2.00 ! CIS torsion - Actual value : -0.23 torsion_fixed BR27 C4G C5G C6G 180.00 2.00 ! TRANS torsion - Actual value : 179.66 torsion_fixed C4G C5G C6G C1G 0.00 2.00 ! CIS torsion - Actual value : 0.51 ! ! improper torsion angles ! torsion_fixed C1G C1 C2G C6G 0.00 2.00 ! Actual value : -0.17 torsion_fixed C1 C1G O2 C4A 0.00 2.00 ! Actual value : -0.05 torsion_fixed C4A C1 C3A C5A 0.00 2.00 ! Actual value : 0.05 torsion_fixed C1A C2A C6A C1B 0.00 2.00 ! Actual value : -0.19 torsion_fixed C4B C3B C1C C5B 0.00 2.00 ! Actual value : 0.14 torsion_fixed N1D C1C C1F C1E -35.00 2.00 ! Actual value : -39.13 torsion_fixed C4G C3G BR27 C5G 0.00 2.00 ! Actual value : -0.06 torsion_fixed C1B C1A C2B C6B 0.00 2.00 ! Actual value : 0.03 !