! Filename = anp_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 19:18:17 2008 for A. Nonymous ! Auto-generated by XPLO2D from file anp_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue ANP ! centre PG ! atom PG O1G O2G O3G PB O1B O2B N3B PA O1A \ O2A O3A O5' C5' C4' O4' C3' O3' C2' O2' \ C1' N9 C8 N7 C5 C6 N6 N1 C2 N3 \ C4 ! fragment_all PG O1G O2G O3G PB O1B O2B N3B PA O1A \ O2A O3A O5' C5' C4' O4' C3' O3' C2' O2' \ C1' N9 C8 N7 C5 C6 N6 N1 C2 N3 \ C4 ! fragment_sc PG O1G O2G O3G PB O1B O2B N3B PA O1A \ O2A O3A O5' C5' C4' O4' C3' O3' C2' O2' \ C1' N9 C8 N7 C5 C6 N6 N1 C2 N3 \ C4 ! side-chain PG O1G O2G O3G PB O1B O2B N3B PA O1A \ O2A O3A O5' C5' C4' O4' C3' O3' C2' O2' \ C1' N9 C8 N7 C5 C6 N6 N1 C2 N3 \ C4 ! ! connectivity ! connect_all PG O1G connect_all PG O2G connect_all PG O3G connect_all PG N3B PB O1B connect_all PB O2B connect_all PB O3A PA O1A connect_all PA O2A connect_all PA 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 O1B PB N3B PG PG O1G O2G O3G torsion tor2 PB N3B PG O1G O1G O2G O3G torsion tor3 O1A PA O3A PB PG O1G O2G O3G PB O1B O2B N3B torsion tor4 PA O3A PB O1B PG O1G O2G O3G O1B O2B N3B torsion tor5 C5' O5' PA O1A PG O1G O2G O3G PB O1B O2B N3B O1A \ O2A O3A torsion tor6 O4' C4' C5' O5' PG O1G O2G O3G PB O1B O2B N3B PA \ O1A O2A O3A O5' torsion tor7 O4' C1' N9 C8 C8 N7 C5 C6 N6 N1 C2 N3 C4 ! ! bond lengths ! bond_distance PG O1G 1.480 0.020 bond_distance PG O2G 1.609 0.020 bond_distance PG O3G 1.609 0.020 bond_distance PG N3B 1.683 0.020 bond_distance PB O1B 1.479 0.020 bond_distance PB O2B 1.610 0.020 bond_distance PB N3B 1.683 0.020 bond_distance PB O3A 1.610 0.020 bond_distance PA O1A 1.480 0.020 bond_distance PA O2A 1.610 0.020 bond_distance PA O3A 1.609 0.020 bond_distance PA O5' 1.610 0.020 bond_distance O5' C5' 1.428 0.020 bond_distance C5' C4' 1.529 0.020 bond_distance C4' O4' 1.444 0.020 bond_distance C4' C3' 1.544 0.020 bond_distance O4' C1' 1.444 0.020 bond_distance C3' O3' 1.429 0.020 bond_distance C3' C2' 1.547 0.020 bond_distance C2' O2' 1.429 0.020 bond_distance C2' C1' 1.544 0.020 bond_distance C1' N9 1.464 0.020 bond_distance N9 C8 1.363 0.020 bond_distance N9 C4 1.372 0.020 bond_distance C8 N7 1.302 0.020 bond_distance N7 C5 1.355 0.020 bond_distance C5 C6 1.405 0.020 bond_distance C5 C4 1.404 0.020 bond_distance C6 N6 1.384 0.020 bond_distance C6 N1 1.328 0.020 bond_distance N1 C2 1.320 0.020 bond_distance C2 N3 1.317 0.020 bond_distance N3 C4 1.329 0.020 ! ! bond angles ! bond_angle O1G PG O2G 109.46 2.00 bond_angle O1G PG O3G 109.46 2.00 bond_angle O1G PG N3B 109.46 2.00 bond_angle O2G PG O3G 109.48 2.00 bond_angle O2G PG N3B 109.49 2.00 bond_angle O3G PG N3B 109.47 2.00 bond_angle O1B PB O2B 109.49 2.00 bond_angle O1B PB N3B 109.50 2.00 bond_angle O1B PB O3A 109.43 2.00 bond_angle O2B PB N3B 109.46 2.00 bond_angle O2B PB O3A 109.47 2.00 bond_angle N3B PB O3A 109.47 2.00 bond_angle PG N3B PB 106.70 2.00 bond_angle O1A PA O2A 109.45 2.00 bond_angle O1A PA O3A 109.48 2.00 bond_angle O1A PA O5' 109.47 2.00 bond_angle O2A PA O3A 109.46 2.00 bond_angle O2A PA O5' 109.45 2.00 bond_angle O3A PA O5' 109.51 2.00 bond_angle PB O3A PA 106.83 2.00 bond_angle PA O5' C5' 106.81 2.00 bond_angle O5' C5' C4' 109.49 2.00 bond_angle C5' C4' O4' 110.40 2.00 bond_angle C5' C4' C3' 110.52 2.00 bond_angle O4' C4' C3' 104.81 2.00 bond_angle C4' O4' C1' 105.30 2.00 bond_angle C4' C3' O3' 110.54 2.00 bond_angle C4' C3' C2' 104.08 2.00 bond_angle O3' C3' C2' 110.56 2.00 bond_angle C3' C2' O2' 110.50 2.00 bond_angle C3' C2' C1' 103.99 2.00 bond_angle O2' C2' C1' 110.79 2.00 bond_angle O4' C1' C2' 104.92 2.00 bond_angle O4' C1' N9 110.39 2.00 bond_angle C2' C1' N9 110.41 2.00 bond_angle C1' N9 C8 126.29 2.00 bond_angle C1' N9 C4 126.32 2.00 bond_angle C8 N9 C4 107.40 2.00 bond_angle N9 C8 N7 110.00 2.00 bond_angle C8 N7 C5 109.42 2.00 bond_angle N7 C5 C6 134.67 2.00 bond_angle N7 C5 C4 107.12 2.00 bond_angle C6 C5 C4 118.20 2.00 bond_angle C5 C6 N6 120.73 2.00 bond_angle C5 C6 N1 118.45 2.00 bond_angle N6 C6 N1 120.81 2.00 bond_angle C6 N1 C2 121.23 2.00 bond_angle N1 C2 N3 122.41 2.00 bond_angle C2 N3 C4 120.67 2.00 bond_angle N9 C4 C5 106.06 2.00 bond_angle N9 C4 N3 134.91 2.00 bond_angle C5 C4 N3 119.03 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_flexible O1G PG N3B PB 60.00 20.00 ! 60/90/120 torsion - Actual value : 59.98 torsion_fixed O2G PG N3B PB 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_flexible O3G PG N3B PB -60.00 20.00 ! 60/90/120 torsion - Actual value : -60.00 torsion_flexible O1B PB N3B PG -60.00 20.00 ! 60/90/120 torsion - Actual value : -60.02 torsion_flexible O2B PB N3B PG 60.00 20.00 ! 60/90/120 torsion - Actual value : 60.01 torsion_fixed O3A PB N3B PG 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_flexible O1B PB O3A PA 60.00 20.00 ! 60/90/120 torsion - Actual value : 60.01 torsion_flexible O2B PB O3A PA -60.00 20.00 ! 60/90/120 torsion - Actual value : -60.00 torsion_fixed N3B PB O3A PA 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_flexible O1A PA O3A PB -60.00 20.00 ! 60/90/120 torsion - Actual value : -60.00 torsion_flexible O2A PA O3A PB 60.00 20.00 ! 60/90/120 torsion - Actual value : 59.98 torsion_fixed O5' PA O3A PB 180.00 2.00 ! TRANS torsion - Actual value : 179.98 torsion_flexible O1A PA O5' C5' 60.00 20.00 ! 60/90/120 torsion - Actual value : 59.99 torsion_flexible O2A PA O5' C5' -60.00 20.00 ! 60/90/120 torsion - Actual value : -59.97 torsion_fixed O3A PA O5' C5' 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_fixed PA O5' C5' C4' 180.00 2.00 ! TRANS torsion - Actual value : -179.98 torsion_flexible O5' C5' C4' O4' 60.00 20.00 ! 60/90/120 torsion - Actual value : 61.39 torsion_fixed O5' C5' C4' C3' 180.00 2.00 ! TRANS torsion - Actual value : 176.89 torsion_flexible C5' C4' O4' C1' 159.00 20.00 ! Descriptive torsion - Actual value : 159.46 torsion_flexible C3' C4' O4' C1' 40.00 20.00 ! Descriptive torsion - Actual value : 40.43 torsion_flexible C5' C4' C3' O3' 90.00 20.00 ! 60/90/120 torsion - Actual value : 98.32 torsion_flexible C5' C4' C3' C2' -143.00 20.00 ! Descriptive torsion - Actual value : -142.96 torsion_flexible O4' C4' C3' O3' -143.00 20.00 ! Descriptive torsion - Actual value : -142.74 torsion_flexible O4' C4' C3' C2' -24.00 20.00 ! Descriptive torsion - Actual value : -24.02 torsion_flexible C4' O4' C1' C2' -40.00 20.00 ! Descriptive torsion - Actual value : -40.39 torsion_flexible C4' O4' C1' N9 -159.00 20.00 ! Descriptive torsion - Actual value : -159.35 torsion_flexible C4' C3' C2' O2' -120.00 20.00 ! 60/90/120 torsion - Actual value : -118.79 torsion_fixed C4' C3' C2' C1' 0.00 2.00 ! CIS torsion - Actual value : 0.13 torsion_fixed O3' C3' C2' O2' 0.00 2.00 ! CIS torsion - Actual value : -0.08 torsion_flexible O3' C3' C2' C1' 120.00 20.00 ! 60/90/120 torsion - Actual value : 118.83 torsion_flexible C3' C2' C1' O4' 24.00 20.00 ! Descriptive torsion - Actual value : 23.82 torsion_flexible C3' C2' C1' N9 143.00 20.00 ! Descriptive torsion - Actual value : 142.76 torsion_flexible O2' C2' C1' O4' 143.00 20.00 ! Descriptive torsion - Actual value : 142.54 torsion_flexible O2' C2' C1' N9 -90.00 20.00 ! 60/90/120 torsion - Actual value : -98.52 torsion_flexible O4' C1' N9 C8 27.00 20.00 ! Descriptive torsion - Actual value : 27.10 torsion_flexible O4' C1' N9 C4 -153.00 20.00 ! Descriptive torsion - Actual value : -152.97 torsion_flexible C2' C1' N9 C8 -90.00 20.00 ! 60/90/120 torsion - Actual value : -88.46 torsion_flexible C2' C1' N9 C4 90.00 20.00 ! 60/90/120 torsion - Actual value : 91.46 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 : 0.02 torsion_fixed C1' N9 C4 C5 180.00 2.00 ! TRANS torsion - Actual value : -179.71 torsion_fixed C1' N9 C4 N3 0.00 2.00 ! CIS torsion - Actual value : 0.08 torsion_fixed C8 N9 C4 C5 0.00 2.00 ! CIS torsion - Actual value : 0.23 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 : -0.28 torsion_fixed C8 N7 C5 C6 180.00 2.00 ! TRANS torsion - Actual value : 179.41 torsion_fixed C8 N7 C5 C4 0.00 2.00 ! CIS torsion - Actual value : 0.42 torsion_fixed N7 C5 C6 N6 0.00 2.00 ! CIS torsion - Actual value : 0.83 torsion_fixed N7 C5 C6 N1 180.00 2.00 ! TRANS torsion - Actual value : -179.53 torsion_fixed C4 C5 C6 N6 180.00 2.00 ! TRANS torsion - Actual value : 179.74 torsion_fixed C4 C5 C6 N1 0.00 2.00 ! CIS torsion - Actual value : -0.62 torsion_fixed N7 C5 C4 N9 0.00 2.00 ! CIS torsion - Actual value : -0.39 torsion_fixed N7 C5 C4 N3 180.00 2.00 ! TRANS torsion - Actual value : 179.78 torsion_fixed C6 C5 C4 N9 180.00 2.00 ! TRANS torsion - Actual value : -179.58 torsion_fixed C6 C5 C4 N3 0.00 2.00 ! CIS torsion - Actual value : 0.59 torsion_fixed C5 C6 N1 C2 0.00 2.00 ! CIS torsion - Actual value : 0.36 torsion_fixed N6 C6 N1 C2 180.00 2.00 ! TRANS torsion - Actual value : 180.00 torsion_fixed C6 N1 C2 N3 0.00 2.00 ! CIS torsion - Actual value : -0.04 torsion_fixed N1 C2 N3 C4 0.00 2.00 ! CIS torsion - Actual value : 0.01 torsion_fixed C2 N3 C4 N9 180.00 2.00 ! TRANS torsion - Actual value : 179.94 torsion_fixed C2 N3 C4 C5 0.00 2.00 ! CIS torsion - Actual value : -0.29 ! ! improper torsion angles ! torsion_fixed PG O1G O2G O3G 35.00 2.00 ! Actual value : 35.85 torsion_fixed PB O1B O2B N3B -35.00 2.00 ! Actual value : -36.43 torsion_fixed PA O1A O2A O3A -35.00 2.00 ! Actual value : -35.84 torsion_fixed C4' C5' O4' C3' -35.00 2.00 ! Actual value : -38.08 torsion_fixed C3' C4' O3' C2' -35.00 2.00 ! Actual value : -38.49 torsion_fixed C2' C3' O2' C1' -35.00 2.00 ! Actual value : -38.36 torsion_fixed C1' O4' C2' N9 35.00 2.00 ! Actual value : 34.51 torsion_fixed N9 C1' C8 C4 0.00 2.00 ! Actual value : -0.04 torsion_fixed C5 N7 C6 C4 0.00 2.00 ! Actual value : 0.70 torsion_fixed C6 C5 N6 N1 0.00 2.00 ! Actual value : -0.21 torsion_fixed C4 N9 C5 N3 0.00 2.00 ! Actual value : -0.09 !