! Filename = ads_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 16:46:48 2008 for A. Nonymous ! Auto-generated by XPLO2D from file ads_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue ADS ! centre P ! atom P O1P S2P S3P O5' C5' C4' O4' C3' O3' \ C2' O2' C1' N9 C8 N7 C5 C6 N6 N1 \ C2 N3 C4 ! fragment_all P O1P S2P S3P O5' C5' C4' O4' C3' O3' \ C2' O2' C1' N9 C8 N7 C5 C6 N6 N1 \ C2 N3 C4 ! fragment_sc P O1P S2P S3P O5' C5' C4' O4' C3' O3' \ C2' O2' C1' N9 C8 N7 C5 C6 N6 N1 \ C2 N3 C4 ! side-chain P O1P S2P S3P O5' C5' C4' O4' C3' O3' \ C2' O2' C1' N9 C8 N7 C5 C6 N6 N1 \ C2 N3 C4 ! ! connectivity ! connect_all P O1P connect_all P S2P connect_all P S3P connect_all P O5' C5' C4' O4' C1' C2' C3' C4' connect_all C3' O3' connect_all C2' O2' connect_all C1' N9 C8 N7 C5 C6 N6 connect_all N9 C4 C5 connect_all C6 N1 C2 N3 C4 ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C5' O5' P S2P O1P S2P S3P torsion tor2 C4' C5' O5' P P O1P S2P S3P torsion tor3 O4' C4' C5' O5' P O1P S2P S3P O5' torsion tor4 O4' C1' N9 C8 C8 N7 C5 C6 N6 N1 C2 N3 C4 ! ! bond lengths ! bond_distance P O1P 1.509 0.020 bond_distance P S2P 2.107 0.020 bond_distance P S3P 2.107 0.020 bond_distance P O5' 1.627 0.020 bond_distance O5' C5' 1.417 0.020 bond_distance C5' C4' 1.519 0.020 bond_distance C4' O4' 1.436 0.020 bond_distance C4' C3' 1.519 0.020 bond_distance O4' C1' 1.444 0.020 bond_distance C3' O3' 1.412 0.020 bond_distance C3' C2' 1.517 0.020 bond_distance C2' O2' 1.427 0.020 bond_distance C2' C1' 1.529 0.020 bond_distance C1' N9 1.464 0.020 bond_distance N9 C8 1.371 0.020 bond_distance N9 C4 1.367 0.020 bond_distance C8 N7 1.317 0.020 bond_distance N7 C5 1.372 0.020 bond_distance C5 C6 1.391 0.020 bond_distance C5 C4 1.386 0.020 bond_distance C6 N6 1.406 0.020 bond_distance C6 N1 1.355 0.020 bond_distance N1 C2 1.355 0.020 bond_distance C2 N3 1.351 0.020 bond_distance N3 C4 1.342 0.020 ! ! bond angles ! bond_angle O1P P S2P 108.78 2.00 bond_angle O1P P S3P 108.60 2.00 bond_angle O1P P O5' 110.19 2.00 bond_angle S2P P S3P 109.76 2.00 bond_angle S2P P O5' 109.86 2.00 bond_angle S3P P O5' 109.64 2.00 bond_angle P O5' C5' 120.24 2.00 bond_angle O5' C5' C4' 108.65 2.00 bond_angle C5' C4' O4' 109.77 2.00 bond_angle C5' C4' C3' 113.49 2.00 bond_angle O4' C4' C3' 105.19 2.00 bond_angle C4' O4' C1' 108.34 2.00 bond_angle C4' C3' O3' 112.08 2.00 bond_angle C4' C3' C2' 102.27 2.00 bond_angle O3' C3' C2' 113.51 2.00 bond_angle C3' C2' O2' 111.17 2.00 bond_angle C3' C2' C1' 102.83 2.00 bond_angle O2' C2' C1' 109.22 2.00 bond_angle O4' C1' C2' 107.61 2.00 bond_angle O4' C1' N9 109.44 2.00 bond_angle C2' C1' N9 113.60 2.00 bond_angle C1' N9 C8 126.14 2.00 bond_angle C1' N9 C4 126.92 2.00 bond_angle C8 N9 C4 106.94 2.00 bond_angle N9 C8 N7 112.22 2.00 bond_angle C8 N7 C5 104.83 2.00 bond_angle N7 C5 C6 132.39 2.00 bond_angle N7 C5 C4 110.77 2.00 bond_angle C6 C5 C4 116.84 2.00 bond_angle C5 C6 N6 120.66 2.00 bond_angle C5 C6 N1 119.13 2.00 bond_angle N6 C6 N1 120.21 2.00 bond_angle C6 N1 C2 117.48 2.00 bond_angle N1 C2 N3 128.86 2.00 bond_angle C2 N3 C4 110.42 2.00 bond_angle N9 C4 C5 105.24 2.00 bond_angle N9 C4 N3 127.49 2.00 bond_angle C5 C4 N3 127.27 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed O1P P O5' C5' 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_flexible S2P P O5' C5' -60.00 20.00 ! 60/90/120 torsion - Actual value : -60.18 torsion_flexible S3P P O5' C5' 60.00 20.00 ! 60/90/120 torsion - Actual value : 60.52 torsion_flexible P O5' C5' C4' -150.00 20.00 ! Descriptive torsion - Actual value : -150.00 torsion_flexible O5' C5' C4' O4' 60.00 20.00 ! 60/90/120 torsion - Actual value : 62.15 torsion_fixed O5' C5' C4' C3' 180.00 2.00 ! TRANS torsion - Actual value : 179.52 torsion_flexible C5' C4' O4' C1' 149.00 20.00 ! Descriptive torsion - Actual value : 148.93 torsion_flexible C3' C4' O4' C1' 26.00 20.00 ! Descriptive torsion - Actual value : 26.48 torsion_flexible C5' C4' C3' O3' 90.00 20.00 ! 60/90/120 torsion - Actual value : 80.97 torsion_flexible C5' C4' C3' C2' -157.00 20.00 ! Descriptive torsion - Actual value : -157.11 torsion_flexible O4' C4' C3' O3' -159.00 20.00 ! Descriptive torsion - Actual value : -159.02 torsion_flexible O4' C4' C3' C2' -37.00 20.00 ! Descriptive torsion - Actual value : -37.09 torsion_fixed C4' O4' C1' C2' 0.00 2.00 ! CIS torsion - Actual value : -5.14 torsion_flexible C4' O4' C1' N9 -120.00 20.00 ! 60/90/120 torsion - Actual value : -129.01 torsion_flexible C4' C3' C2' O2' -90.00 20.00 ! 60/90/120 torsion - Actual value : -84.00 torsion_flexible C4' C3' C2' C1' 33.00 20.00 ! Descriptive torsion - Actual value : 32.76 torsion_flexible O3' C3' C2' O2' 37.00 20.00 ! Descriptive torsion - Actual value : 36.94 torsion_flexible O3' C3' C2' C1' 154.00 20.00 ! Descriptive torsion - Actual value : 153.70 torsion_flexible C3' C2' C1' O4' -18.00 20.00 ! Descriptive torsion - Actual value : -18.05 torsion_flexible C3' C2' C1' N9 103.00 20.00 ! Descriptive torsion - Actual value : 103.26 torsion_flexible O2' C2' C1' O4' 100.00 20.00 ! Descriptive torsion - Actual value : 100.10 torsion_flexible O2' C2' C1' N9 -139.00 20.00 ! Descriptive torsion - Actual value : -138.60 torsion_flexible O4' C1' N9 C8 34.00 20.00 ! Descriptive torsion - Actual value : 33.84 torsion_flexible O4' C1' N9 C4 -146.00 20.00 ! Descriptive torsion - Actual value : -146.07 torsion_flexible C2' C1' N9 C8 -90.00 20.00 ! 60/90/120 torsion - Actual value : -86.44 torsion_flexible C2' C1' N9 C4 90.00 20.00 ! 60/90/120 torsion - Actual value : 93.65 torsion_fixed C1' N9 C8 N7 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_fixed C4 N9 C8 N7 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed C1' N9 C4 C5 180.00 2.00 ! TRANS torsion - Actual value : 179.97 torsion_fixed C1' N9 C4 N3 0.00 2.00 ! CIS torsion - Actual value : -0.11 torsion_fixed C8 N9 C4 C5 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_fixed C8 N9 C4 N3 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed N9 C8 N7 C5 0.00 2.00 ! CIS torsion - Actual value : 0.02 torsion_fixed C8 N7 C5 C6 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C8 N7 C5 C4 0.00 2.00 ! CIS torsion - Actual value : 0.02 torsion_fixed N7 C5 C6 N6 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_fixed N7 C5 C6 N1 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C4 C5 C6 N6 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed C4 C5 C6 N1 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_fixed N7 C5 C4 N9 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed N7 C5 C4 N3 180.00 2.00 ! TRANS torsion - Actual value : -179.97 torsion_fixed C6 C5 C4 N9 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_fixed C6 C5 C4 N3 0.00 2.00 ! CIS torsion - Actual value : 0.06 torsion_fixed C5 C6 N1 C2 0.00 2.00 ! CIS torsion - Actual value : 0.00 torsion_fixed N6 C6 N1 C2 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed C6 N1 C2 N3 0.00 2.00 ! CIS torsion - Actual value : 0.06 torsion_fixed N1 C2 N3 C4 0.00 2.00 ! CIS torsion - Actual value : -0.06 torsion_fixed C2 N3 C4 N9 180.00 2.00 ! TRANS torsion - Actual value : -179.92 torsion_fixed C2 N3 C4 C5 0.00 2.00 ! CIS torsion - Actual value : -0.01 ! ! improper torsion angles ! torsion_fixed P O1P S2P S3P 35.00 2.00 ! Actual value : 38.40 torsion_fixed C4' C5' O4' C3' -35.00 2.00 ! Actual value : -35.75 torsion_fixed C3' C4' O3' C2' -35.00 2.00 ! Actual value : -37.30 torsion_fixed C2' C3' O2' C1' -35.00 2.00 ! Actual value : -40.14 torsion_fixed C1' O4' C2' N9 35.00 2.00 ! Actual value : 32.71 torsion_fixed N9 C1' C8 C4 0.00 2.00 ! Actual value : 0.05 torsion_fixed C5 N7 C6 C4 0.00 2.00 ! Actual value : 0.02 torsion_fixed C6 C5 N6 N1 0.00 2.00 ! Actual value : 0.00 torsion_fixed C4 N9 C5 N3 0.00 2.00 ! Actual value : -0.04 !