! Filename = r17_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Sun Mar 2 15:41:39 2008 for A. Nonymous ! Auto-generated by XPLO2D from file r17_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue R17 ! centre C3A ! atom C3A C2A C1A N1 C1B C2B C3B C4B O5B C6C \ C7C C7P O1C C2C C3C C3P C4C C5C C1D C2D \ C3D C4D C5D C6D BR25 C1E ! fragment_all C3A C2A C1A N1 C1B C2B C3B C4B O5B C6C \ C7C C7P O1C C2C C3C C3P C4C C5C C1D C2D \ C3D C4D C5D C6D BR25 C1E ! fragment_sc C3A C2A C1A N1 C1B C2B C3B C4B O5B C6C \ C7C C7P O1C C2C C3C C3P C4C C5C C1D C2D \ C3D C4D C5D C6D BR25 C1E ! side-chain C3A C2A C1A N1 C1B C2B C3B C4B O5B C6C \ C7C C7P O1C C2C C3C C3P C4C C5C C1D C2D \ C3D C4D C5D C6D BR25 C1E ! ! connectivity ! connect_all C3A C2A C1A N1 C1B C2B C3B C4B O5B C6C C7C C7P connect_all N1 C1E connect_all C6C C5C C4C C3P C7P O1C C2C C3C C3P connect_all C3C C1D C2D C3D C4D C5D C6D C1D connect_all C4D BR25 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 N1 C1A C2A C3A C3A torsion tor2 C1E N1 C1A C2A C3A C2A torsion tor3 C2B C1B N1 C1E C3A C2A C1A C1E torsion tor4 C3B C2B C1B N1 C3A C2A C1A N1 C1E torsion tor5 O5B C4B C3B C2B C3A C2A C1A N1 C1B C2B C1E torsion tor6 C2C C3C C1D C2D C2D C3D C4D C5D C6D BR25 ! ! bond lengths ! bond_distance C3A C2A 1.310 0.020 bond_distance C2A C1A 1.506 0.020 bond_distance C1A N1 1.469 0.020 bond_distance N1 C1B 1.468 0.020 bond_distance N1 C1E 1.469 0.020 bond_distance C1B C2B 1.508 0.020 bond_distance C2B C3B 1.310 0.020 bond_distance C3B C4B 1.507 0.020 bond_distance C4B O5B 1.429 0.020 bond_distance O5B C6C 1.359 0.020 bond_distance C6C C7C 1.383 0.020 bond_distance C6C C5C 1.392 0.020 bond_distance C7C C7P 1.389 0.020 bond_distance C7P O1C 1.348 0.020 bond_distance C7P C3P 1.403 0.020 bond_distance O1C C2C 1.344 0.020 bond_distance C2C C3C 1.352 0.020 bond_distance C3C C3P 1.475 0.020 bond_distance C3C C1D 1.483 0.020 bond_distance C3P C4C 1.392 0.020 bond_distance C4C C5C 1.367 0.020 bond_distance C1D C2D 1.393 0.020 bond_distance C1D C6D 1.393 0.020 bond_distance C2D C3D 1.380 0.020 bond_distance C3D C4D 1.383 0.020 bond_distance C4D C5D 1.384 0.020 bond_distance C4D BR25 1.891 0.020 bond_distance C5D C6D 1.380 0.020 ! ! bond angles ! bond_angle C3A C2A C1A 120.04 2.00 bond_angle C2A C1A N1 109.55 2.00 bond_angle C1A N1 C1B 106.72 2.00 bond_angle C1A N1 C1E 106.68 2.00 bond_angle C1B N1 C1E 106.69 2.00 bond_angle N1 C1B C2B 109.45 2.00 bond_angle C1B C2B C3B 120.01 2.00 bond_angle C2B C3B C4B 119.98 2.00 bond_angle C3B C4B O5B 109.43 2.00 bond_angle C4B O5B C6C 106.78 2.00 bond_angle O5B C6C C7C 119.69 2.00 bond_angle O5B C6C C5C 119.76 2.00 bond_angle C7C C6C C5C 120.54 2.00 bond_angle C6C C7C C7P 119.77 2.00 bond_angle C7C C7P O1C 133.22 2.00 bond_angle C7C C7P C3P 119.21 2.00 bond_angle O1C C7P C3P 107.56 2.00 bond_angle C7P O1C C2C 111.12 2.00 bond_angle O1C C2C C3C 109.95 2.00 bond_angle C2C C3C C3P 105.89 2.00 bond_angle C2C C3C C1D 127.03 2.00 bond_angle C3P C3C C1D 127.08 2.00 bond_angle C7P C3P C3C 105.47 2.00 bond_angle C7P C3P C4C 120.36 2.00 bond_angle C3C C3P C4C 134.17 2.00 bond_angle C3P C4C C5C 119.77 2.00 bond_angle C6C C5C C4C 120.35 2.00 bond_angle C3C C1D C2D 120.11 2.00 bond_angle C3C C1D C6D 120.10 2.00 bond_angle C2D C1D C6D 119.79 2.00 bond_angle C1D C2D C3D 119.90 2.00 bond_angle C2D C3D C4D 120.09 2.00 bond_angle C3D C4D C5D 120.23 2.00 bond_angle C3D C4D BR25 119.90 2.00 bond_angle C5D C4D BR25 119.87 2.00 bond_angle C4D C5D C6D 120.15 2.00 bond_angle C1D C6D C5D 119.84 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_flexible C3A C2A C1A N1 120.00 20.00 ! 60/90/120 torsion - Actual value : 120.00 torsion_fixed C2A C1A N1 C1B 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_flexible C2A C1A N1 C1E -60.00 20.00 ! 60/90/120 torsion - Actual value : -66.21 torsion_fixed C1A N1 C1B C2B 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_flexible C1E N1 C1B C2B 60.00 20.00 ! 60/90/120 torsion - Actual value : 66.24 torsion_flexible N1 C1B C2B C3B 120.00 20.00 ! 60/90/120 torsion - Actual value : 119.95 torsion_fixed C1B C2B C3B C4B 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_flexible C2B C3B C4B O5B 120.00 20.00 ! 60/90/120 torsion - Actual value : 120.08 torsion_fixed C3B C4B O5B C6C 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C4B O5B C6C C7C 180.00 2.00 ! TRANS torsion - Actual value : 179.78 torsion_fixed C4B O5B C6C C5C 0.00 2.00 ! CIS torsion - Actual value : -0.06 torsion_fixed O5B C6C C7C C7P 180.00 2.00 ! TRANS torsion - Actual value : 179.75 torsion_fixed C5C C6C C7C C7P 0.00 2.00 ! CIS torsion - Actual value : -0.41 torsion_fixed O5B C6C C5C C4C 180.00 2.00 ! TRANS torsion - Actual value : -180.00 torsion_fixed C7C C6C C5C C4C 0.00 2.00 ! CIS torsion - Actual value : 0.16 torsion_fixed C6C C7C C7P O1C 180.00 2.00 ! TRANS torsion - Actual value : -179.84 torsion_fixed C6C C7C C7P C3P 0.00 2.00 ! CIS torsion - Actual value : 0.39 torsion_fixed C7C C7P O1C C2C 180.00 2.00 ! TRANS torsion - Actual value : -179.74 torsion_fixed C3P C7P O1C C2C 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_fixed C7C C7P C3P C3C 180.00 2.00 ! TRANS torsion - Actual value : 179.78 torsion_fixed C7C C7P C3P C4C 0.00 2.00 ! CIS torsion - Actual value : -0.13 torsion_fixed O1C C7P C3P C3C 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed O1C C7P C3P C4C 180.00 2.00 ! TRANS torsion - Actual value : -179.95 torsion_fixed C7P O1C C2C C3C 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed O1C C2C C3C C3P 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed O1C C2C C3C C1D 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C2C C3C C3P C7P 0.00 2.00 ! CIS torsion - Actual value : 0.02 torsion_fixed C2C C3C C3P C4C 180.00 2.00 ! TRANS torsion - Actual value : 179.91 torsion_fixed C1D C3C C3P C7P 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed C1D C3C C3P C4C 0.00 2.00 ! CIS torsion - Actual value : -0.09 torsion_flexible C2C C3C C1D C2D 60.00 20.00 ! 60/90/120 torsion - Actual value : 60.03 torsion_flexible C2C C3C C1D C6D -120.00 20.00 ! 60/90/120 torsion - Actual value : -120.31 torsion_flexible C3P C3C C1D C2D -120.00 20.00 ! 60/90/120 torsion - Actual value : -119.97 torsion_flexible C3P C3C C1D C6D 60.00 20.00 ! 60/90/120 torsion - Actual value : 59.69 torsion_fixed C7P C3P C4C C5C 0.00 2.00 ! CIS torsion - Actual value : -0.12 torsion_fixed C3C C3P C4C C5C 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed C3P C4C C5C C6C 0.00 2.00 ! CIS torsion - Actual value : 0.10 torsion_fixed C3C C1D C2D C3D 180.00 2.00 ! TRANS torsion - Actual value : 179.95 torsion_fixed C6D C1D C2D C3D 0.00 2.00 ! CIS torsion - Actual value : 0.29 torsion_fixed C3C C1D C6D C5D 180.00 2.00 ! TRANS torsion - Actual value : 179.80 torsion_fixed C2D C1D C6D C5D 0.00 2.00 ! CIS torsion - Actual value : -0.54 torsion_fixed C1D C2D C3D C4D 0.00 2.00 ! CIS torsion - Actual value : -0.03 torsion_fixed C2D C3D C4D C5D 0.00 2.00 ! CIS torsion - Actual value : 0.04 torsion_fixed C2D C3D C4D BR25 180.00 2.00 ! TRANS torsion - Actual value : 179.94 torsion_fixed C3D C4D C5D C6D 0.00 2.00 ! CIS torsion - Actual value : -0.30 torsion_fixed BR25 C4D C5D C6D 180.00 2.00 ! TRANS torsion - Actual value : 179.80 torsion_fixed C4D C5D C6D C1D 0.00 2.00 ! CIS torsion - Actual value : 0.55 ! ! improper torsion angles ! torsion_fixed N1 C1A C1B C1E -35.00 2.00 ! Actual value : -39.12 torsion_fixed C6C O5B C7C C5C 0.00 2.00 ! Actual value : 0.09 torsion_fixed C7P C7C O1C C3P 0.00 2.00 ! Actual value : 0.15 torsion_fixed C3C C2C C3P C1D 0.00 2.00 ! Actual value : 0.00 torsion_fixed C3P C7P C3C C4C 0.00 2.00 ! Actual value : 0.05 torsion_fixed C1D C3C C2D C6D 0.00 2.00 ! Actual value : -0.20 torsion_fixed C4D C3D C5D BR25 0.00 2.00 ! Actual value : -0.06 !