! Filename = bde_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Thu Feb 28 22:59:14 2008 for A. Nonymous ! Auto-generated by XPLO2D from file bde_msd.pdb ! ! Note: impropers are mapped to TRIGONAL (-17 to +17), ! or CHIRAL (+-55 to +-17) restraints. Values ! outside these ranges yield an error message ! ! Note: PLANES are derived from 0 or +- 180 torsions ! and are implemented as sets of 4-atom planes. ! You can merge these into larger planes manually. ! Also note that cis and trans can NOT be ! distinguished by a PLANE restraint ! If this ! is important, use a TORSION 1000 or 1180 ! restraint instead of the corresponding PLANE ! ! ! Note: non-flat torsion angles lead to a TORSION ! restraint which is commented out by a # sign. ! To include such restraints in your refinement, ! remove the # sign(s). Also note that all such ! torsions by default have a periodicity of 1 ! ! ! ! BOND restraints ! GEOMETRY BDE BOND 1.384 0.020 CAE CAF ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAE CAF GEOMETRY BDE BOND 1.401 0.020 CAE CAD ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAE CAD GEOMETRY BDE BOND 1.384 0.020 CAF CAA ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAF CAA GEOMETRY BDE BOND 1.319 0.020 CAA NAB ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAA NAB GEOMETRY BDE BOND 1.317 0.020 NAB CAC ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 NAB CAC GEOMETRY BDE BOND 1.396 0.020 CAC CAD ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAC CAD GEOMETRY BDE BOND 1.479 0.020 CAD CAG ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAD CAG GEOMETRY BDE BOND 1.216 0.020 CAG OAU ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAG OAU GEOMETRY BDE BOND 1.347 0.020 CAG NAH ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAG NAH GEOMETRY BDE BOND 1.401 0.020 NAH NAI ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 NAH NAI GEOMETRY BDE BOND 1.299 0.020 NAI CAJ ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 NAI CAJ GEOMETRY BDE BOND 1.473 0.020 CAJ CAK ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAJ CAK GEOMETRY BDE BOND 1.398 0.020 CAK CAL ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAK CAL GEOMETRY BDE BOND 1.401 0.020 CAK CAP ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAK CAP GEOMETRY BDE BOND 1.379 0.020 CAL CAM ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAL CAM GEOMETRY BDE BOND 1.891 0.020 CAM BRAT ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAM BRAT GEOMETRY BDE BOND 1.391 0.020 CAM CAN ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAM CAN GEOMETRY BDE BOND 1.358 0.020 CAN OAS ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAN OAS GEOMETRY BDE BOND 1.388 0.020 CAN CAO ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAN CAO GEOMETRY BDE BOND 1.891 0.020 CAO BRAR ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAO BRAR GEOMETRY BDE BOND 1.384 0.020 CAO CAP ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAO CAP GEOMETRY BDE BOND 1.359 0.020 CAP OAQ ! Nobs = 1 GEOMETRY BDE BCORREL 0.000 10.000 CAP OAQ ! ! ANGLE restraints ! GEOMETRY BDE ANGLE 118.246 2.000 CAF CAE CAD ! Nobs = 1 GEOMETRY BDE ANGLE 119.312 2.000 CAE CAF CAA ! Nobs = 1 GEOMETRY BDE ANGLE 121.095 2.000 CAF CAA NAB ! Nobs = 1 GEOMETRY BDE ANGLE 121.882 2.000 CAA NAB CAC ! Nobs = 1 GEOMETRY BDE ANGLE 120.543 2.000 NAB CAC CAD ! Nobs = 1 GEOMETRY BDE ANGLE 118.920 2.000 CAE CAD CAC ! Nobs = 1 GEOMETRY BDE ANGLE 120.535 2.000 CAE CAD CAG ! Nobs = 1 GEOMETRY BDE ANGLE 120.544 2.000 CAC CAD CAG ! Nobs = 1 GEOMETRY BDE ANGLE 119.988 2.000 CAD CAG OAU ! Nobs = 1 GEOMETRY BDE ANGLE 119.999 2.000 CAD CAG NAH ! Nobs = 1 GEOMETRY BDE ANGLE 120.013 2.000 OAU CAG NAH ! Nobs = 1 GEOMETRY BDE ANGLE 120.021 2.000 CAG NAH NAI ! Nobs = 1 GEOMETRY BDE ANGLE 120.028 2.000 NAH NAI CAJ ! Nobs = 1 GEOMETRY BDE ANGLE 119.975 2.000 NAI CAJ CAK ! Nobs = 1 GEOMETRY BDE ANGLE 120.074 2.000 CAJ CAK CAL ! Nobs = 1 GEOMETRY BDE ANGLE 120.179 2.000 CAJ CAK CAP ! Nobs = 1 GEOMETRY BDE ANGLE 119.746 2.000 CAL CAK CAP ! Nobs = 1 GEOMETRY BDE ANGLE 119.929 2.000 CAK CAL CAM ! Nobs = 1 GEOMETRY BDE ANGLE 119.908 2.000 CAL CAM BRAT ! Nobs = 1 GEOMETRY BDE ANGLE 120.218 2.000 CAL CAM CAN ! Nobs = 1 GEOMETRY BDE ANGLE 119.873 2.000 BRAT CAM CAN ! Nobs = 1 GEOMETRY BDE ANGLE 119.904 2.000 CAM CAN OAS ! Nobs = 1 GEOMETRY BDE ANGLE 120.246 2.000 CAM CAN CAO ! Nobs = 1 GEOMETRY BDE ANGLE 119.849 2.000 OAS CAN CAO ! Nobs = 1 GEOMETRY BDE ANGLE 119.968 2.000 CAN CAO BRAR ! Nobs = 1 GEOMETRY BDE ANGLE 120.039 2.000 CAN CAO CAP ! Nobs = 1 GEOMETRY BDE ANGLE 119.992 2.000 BRAR CAO CAP ! Nobs = 1 GEOMETRY BDE ANGLE 119.819 2.000 CAK CAP CAO ! Nobs = 1 GEOMETRY BDE ANGLE 120.077 2.000 CAK CAP OAQ ! Nobs = 1 GEOMETRY BDE ANGLE 120.103 2.000 CAO CAP OAQ ! Nobs = 1 ! ! TORSION and PLANE restraints ! GEOMETRY BDE PLANE 4 0.02 CAD CAE CAF CAA ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY BDE PLANE 4 0.02 CAF CAE CAD CAC ! Torsion Nobs = 1 ... Value = 0.32 GEOMETRY BDE PLANE 4 0.02 CAF CAE CAD CAG ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY BDE PLANE 4 0.02 CAE CAF CAA NAB ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY BDE PLANE 4 0.02 CAF CAA NAB CAC ! Torsion Nobs = 1 ... Value = -0.27 GEOMETRY BDE PLANE 4 0.02 CAA NAB CAC CAD ! Torsion Nobs = 1 ... Value = 0.56 GEOMETRY BDE PLANE 4 0.02 NAB CAC CAD CAE ! Torsion Nobs = 1 ... Value = -0.58 GEOMETRY BDE PLANE 4 0.02 NAB CAC CAD CAG ! Torsion Nobs = 1 ... Value = 179.74 GEOMETRY BDE PLANE 4 0.02 CAE CAD CAG OAU ! Torsion Nobs = 1 ... Value = 0.08 GEOMETRY BDE PLANE 4 0.02 CAE CAD CAG NAH ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY BDE PLANE 4 0.02 CAC CAD CAG OAU ! Torsion Nobs = 1 ... Value = 179.75 GEOMETRY BDE PLANE 4 0.02 CAC CAD CAG NAH ! Torsion Nobs = 1 ... Value = -0.29 GEOMETRY BDE PLANE 4 0.02 CAD CAG NAH NAI ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY BDE PLANE 4 0.02 OAU CAG NAH NAI ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY BDE PLANE 4 0.02 CAG NAH NAI CAJ ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY BDE PLANE 4 0.02 NAH NAI CAJ CAK ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY BDE PLANE 4 0.02 NAI CAJ CAK CAL ! Torsion Nobs = 1 ... Value = -179.99 GEOMETRY BDE PLANE 4 0.02 NAI CAJ CAK CAP ! Torsion Nobs = 1 ... Value = 0.01 GEOMETRY BDE PLANE 4 0.02 CAJ CAK CAL CAM ! Torsion Nobs = 1 ... Value = -180.00 GEOMETRY BDE PLANE 4 0.02 CAP CAK CAL CAM ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY BDE PLANE 4 0.02 CAJ CAK CAP CAO ! Torsion Nobs = 1 ... Value = 179.76 GEOMETRY BDE PLANE 4 0.02 CAJ CAK CAP OAQ ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY BDE PLANE 4 0.02 CAL CAK CAP CAO ! Torsion Nobs = 1 ... Value = -0.24 GEOMETRY BDE PLANE 4 0.02 CAL CAK CAP OAQ ! Torsion Nobs = 1 ... Value = 180.00 GEOMETRY BDE PLANE 4 0.02 CAK CAL CAM BRAT ! Torsion Nobs = 1 ... Value = 179.99 GEOMETRY BDE PLANE 4 0.02 CAK CAL CAM CAN ! Torsion Nobs = 1 ... Value = 0.00 GEOMETRY BDE PLANE 4 0.02 CAL CAM CAN OAS ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY BDE PLANE 4 0.02 CAL CAM CAN CAO ! Torsion Nobs = 1 ... Value = 0.24 GEOMETRY BDE PLANE 4 0.02 BRAT CAM CAN OAS ! Torsion Nobs = 1 ... Value = -0.04 GEOMETRY BDE PLANE 4 0.02 BRAT CAM CAN CAO ! Torsion Nobs = 1 ... Value = -179.75 GEOMETRY BDE PLANE 4 0.02 CAM CAN CAO BRAR ! Torsion Nobs = 1 ... Value = 179.97 GEOMETRY BDE PLANE 4 0.02 CAM CAN CAO CAP ! Torsion Nobs = 1 ... Value = -0.48 GEOMETRY BDE PLANE 4 0.02 OAS CAN CAO BRAR ! Torsion Nobs = 1 ... Value = 0.26 GEOMETRY BDE PLANE 4 0.02 OAS CAN CAO CAP ! Torsion Nobs = 1 ... Value = 179.81 GEOMETRY BDE PLANE 4 0.02 CAN CAO CAP CAK ! Torsion Nobs = 1 ... Value = 0.48 GEOMETRY BDE PLANE 4 0.02 CAN CAO CAP OAQ ! Torsion Nobs = 1 ... Value = -179.76 GEOMETRY BDE PLANE 4 0.02 BRAR CAO CAP CAK ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY BDE PLANE 4 0.02 BRAR CAO CAP OAQ ! Torsion Nobs = 1 ... Value = -0.21 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY BDE TRIGONAL 0 0.02 CAD CAE CAC CAG ! Nobs = 1 ... Value = -0.19 GEOMETRY BDE TRIGONAL 0 0.02 CAG CAD OAU NAH ! Nobs = 1 ... Value = -0.02 GEOMETRY BDE TRIGONAL 0 0.02 CAK CAJ CAL CAP ! Nobs = 1 ... Value = 0.00 GEOMETRY BDE TRIGONAL 0 0.02 CAM CAL BRAT CAN ! Nobs = 1 ... Value = 0.01 GEOMETRY BDE TRIGONAL 0 0.02 CAN CAM OAS CAO ! Nobs = 1 ... Value = 0.17 GEOMETRY BDE TRIGONAL 0 0.02 CAO CAN BRAR CAP ! Nobs = 1 ... Value = -0.25 GEOMETRY BDE TRIGONAL 0 0.02 CAP CAK CAO OAQ ! Nobs = 1 ... Value = 0.13 !