! Filename = 2bl_O_refi_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 03:25:18 2008 for A. Nonymous ! Auto-generated by XPLO2D from file 2bl_msd.pdb ! !!!!! ADD THIS FILE TO YOUR .bonds_angles DATABLOCK !!!!! !!!!! THEN UPDATE THE .bonds_angles DATABLOCK HEADER !!!!! ! ! -------------------------------------------------------- ! residue 2BL ! centre CA ! atom C CA CB CC CD CE CF CG1 CG2 CH1 \ CH2 CI CJ O OA OB OC OD S N ! fragment_all C CA CB CC CD CE CF CG1 CG2 CH1 \ CH2 CI CJ O OA OB OC OD S N ! fragment_sc C CA CB CC CD CE CF CG1 CG2 CH1 \ CH2 CI CJ O OA OB OC OD S N ! side-chain C CA CB CC CD CE CF CG1 CG2 CH1 \ CH2 CI CJ O OA OB OC OD S N ! ! connectivity ! connect_all C CA CB CC OA connect_all C O connect_all C N CB connect_all CA CD CE connect_all CC OB connect_all CF CG1 CH1 CI CH2 CG2 CF S OC connect_all CI CJ connect_all OD S N ! ! torsion-angle definitions ! note: only the first 12 torsions can be used in O ! torsion tor1 C CA CD CE CE torsion tor2 CA CB CC OA OA OB torsion tor3 OC S CF CG1 CG1 CG2 CH1 CH2 CI CJ torsion tor4 CF S N C C CA CB CC CD CE O OA OB torsion tor5 C N S CF CF CG1 CG2 CH1 CH2 CI CJ OC OD ! ! bond lengths ! bond_distance C CA 1.514 0.020 bond_distance C O 1.213 0.020 bond_distance C N 1.360 0.020 bond_distance CA CB 1.537 0.020 bond_distance CA CD 1.531 0.020 bond_distance CB CC 1.506 0.020 bond_distance CB N 1.474 0.020 bond_distance CC OA 1.207 0.020 bond_distance CC OB 1.342 0.020 bond_distance CD CE 1.529 0.020 bond_distance CF CG1 1.382 0.020 bond_distance CF CG2 1.382 0.020 bond_distance CF S 1.763 0.020 bond_distance CG1 CH1 1.382 0.020 bond_distance CG2 CH2 1.383 0.020 bond_distance CH1 CI 1.381 0.020 bond_distance CH2 CI 1.382 0.020 bond_distance CI CJ 1.507 0.020 bond_distance OC S 1.421 0.020 bond_distance OD S 1.421 0.020 bond_distance S N 1.655 0.020 ! ! bond angles ! bond_angle CA C O 134.27 2.00 bond_angle CA C N 91.56 2.00 bond_angle O C N 134.17 2.00 bond_angle C CA CB 86.71 2.00 bond_angle C CA CD 113.72 2.00 bond_angle CB CA CD 113.69 2.00 bond_angle CA CB CC 113.72 2.00 bond_angle CA CB N 86.48 2.00 bond_angle CC CB N 113.81 2.00 bond_angle CB CC OA 119.97 2.00 bond_angle CB CC OB 120.01 2.00 bond_angle OA CC OB 120.02 2.00 bond_angle CA CD CE 109.46 2.00 bond_angle CG1 CF CG2 120.00 2.00 bond_angle CG1 CF S 120.00 2.00 bond_angle CG2 CF S 120.00 2.00 bond_angle CF CG1 CH1 119.99 2.00 bond_angle CF CG2 CH2 120.00 2.00 bond_angle CG1 CH1 CI 120.00 2.00 bond_angle CG2 CH2 CI 119.97 2.00 bond_angle CH1 CI CH2 120.05 2.00 bond_angle CH1 CI CJ 120.00 2.00 bond_angle CH2 CI CJ 119.96 2.00 bond_angle CF S OC 105.73 2.00 bond_angle CF S OD 105.74 2.00 bond_angle CF S N 107.36 2.00 bond_angle OC S OD 125.38 2.00 bond_angle OC S N 105.78 2.00 bond_angle OD S N 105.83 2.00 bond_angle C N CB 95.25 2.00 bond_angle C N S 132.41 2.00 bond_angle CB N S 132.34 2.00 ! ! dihedral angles (fixed and flexible) ! torsion_fixed O C CA CB 180.00 2.00 ! TRANS torsion - Actual value : -179.96 torsion_flexible O C CA CD -60.00 20.00 ! 60/90/120 torsion - Actual value : -65.48 torsion_fixed N C CA CB 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_flexible N C CA CD 120.00 20.00 ! 60/90/120 torsion - Actual value : 114.43 torsion_fixed CA C N CB 0.00 2.00 ! CIS torsion - Actual value : 0.05 torsion_fixed CA C N S 180.00 2.00 ! TRANS torsion - Actual value : -179.91 torsion_fixed O C N CB 180.00 2.00 ! TRANS torsion - Actual value : 179.96 torsion_fixed O C N S 0.00 2.00 ! CIS torsion - Actual value : -0.01 torsion_flexible C CA CB CC -120.00 20.00 ! 60/90/120 torsion - Actual value : -114.46 torsion_fixed C CA CB N 0.00 2.00 ! CIS torsion - Actual value : 0.04 torsion_flexible CD CA CB CC 131.00 20.00 ! Descriptive torsion - Actual value : 131.04 torsion_flexible CD CA CB N -120.00 20.00 ! 60/90/120 torsion - Actual value : -114.46 torsion_flexible C CA CD CE 90.00 20.00 ! 60/90/120 torsion - Actual value : 81.11 torsion_fixed CB CA CD CE 180.00 2.00 ! TRANS torsion - Actual value : 178.26 torsion_flexible CA CB CC OA 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.99 torsion_flexible CA CB CC OB -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.99 torsion_fixed N CB CC OA 0.00 2.00 ! CIS torsion - Actual value : -6.93 torsion_fixed N CB CC OB 180.00 2.00 ! TRANS torsion - Actual value : 173.09 torsion_fixed CA CB N C 0.00 2.00 ! CIS torsion - Actual value : -0.05 torsion_fixed CA CB N S 180.00 2.00 ! TRANS torsion - Actual value : 179.91 torsion_flexible CC CB N C 120.00 20.00 ! 60/90/120 torsion - Actual value : 114.37 torsion_flexible CC CB N S -60.00 20.00 ! 60/90/120 torsion - Actual value : -65.67 torsion_fixed CG2 CF CG1 CH1 0.00 2.00 ! CIS torsion - Actual value : 0.30 torsion_fixed S CF CG1 CH1 180.00 2.00 ! TRANS torsion - Actual value : -179.99 torsion_fixed CG1 CF CG2 CH2 0.00 2.00 ! CIS torsion - Actual value : -0.50 torsion_fixed S CF CG2 CH2 180.00 2.00 ! TRANS torsion - Actual value : 179.79 torsion_flexible CG1 CF S OC -23.00 20.00 ! Descriptive torsion - Actual value : -22.60 torsion_flexible CG1 CF S OD -157.00 20.00 ! Descriptive torsion - Actual value : -157.38 torsion_flexible CG1 CF S N 90.00 20.00 ! 60/90/120 torsion - Actual value : 89.98 torsion_flexible CG2 CF S OC 157.00 20.00 ! Descriptive torsion - Actual value : 157.11 torsion_flexible CG2 CF S OD 22.00 20.00 ! Descriptive torsion - Actual value : 22.33 torsion_flexible CG2 CF S N -90.00 20.00 ! 60/90/120 torsion - Actual value : -90.31 torsion_fixed CF CG1 CH1 CI 0.00 2.00 ! CIS torsion - Actual value : -0.08 torsion_fixed CF CG2 CH2 CI 0.00 2.00 ! CIS torsion - Actual value : 0.47 torsion_fixed CG1 CH1 CI CH2 0.00 2.00 ! CIS torsion - Actual value : 0.06 torsion_fixed CG1 CH1 CI CJ 180.00 2.00 ! TRANS torsion - Actual value : 179.99 torsion_fixed CG2 CH2 CI CH1 0.00 2.00 ! CIS torsion - Actual value : -0.25 torsion_fixed CG2 CH2 CI CJ 180.00 2.00 ! TRANS torsion - Actual value : 179.81 torsion_flexible CF S N C -90.00 20.00 ! 60/90/120 torsion - Actual value : -89.98 torsion_flexible CF S N CB 90.00 20.00 ! 60/90/120 torsion - Actual value : 90.07 torsion_flexible OC S N C 23.00 20.00 ! Descriptive torsion - Actual value : 22.57 torsion_flexible OC S N CB -157.00 20.00 ! Descriptive torsion - Actual value : -157.38 torsion_flexible OD S N C 157.00 20.00 ! Descriptive torsion - Actual value : 157.44 torsion_flexible OD S N CB -23.00 20.00 ! Descriptive torsion - Actual value : -22.51 ! ! improper torsion angles ! torsion_fixed C CA O N 0.00 2.00 ! Actual value : -0.07 torsion_fixed CA C CB CD -35.00 2.00 ! Actual value : -33.11 torsion_fixed CB CA CC N -35.00 2.00 ! Actual value : -45.93 torsion_fixed CC CB OA OB 0.00 2.00 ! Actual value : 0.01 torsion_fixed CF CG1 CG2 S 0.00 2.00 ! Actual value : -0.18 torsion_fixed CI CH1 CH2 CJ 0.00 2.00 ! Actual value : -0.04 torsion_fixed S CF OC OD 35.00 2.00 ! Actual value : 26.28 torsion_fixed N C CB S 0.00 2.00 ! Actual value : 0.02 !