! Filename = btr_tnt_dict.txt ! Created by XPLO2D V. 050802/3.3.2 at Fri Feb 29 02:24:24 2008 for A. Nonymous ! Auto-generated by XPLO2D from file btr_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 BTR BOND 1.469 0.020 N CA ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 N CA GEOMETRY BTR BOND 1.507 0.020 CA C ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 CA C GEOMETRY BTR BOND 1.529 0.020 CA CB ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 CA CB GEOMETRY BTR BOND 1.208 0.020 C O ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 C O GEOMETRY BTR BOND 1.341 0.020 C OXT ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 C OXT GEOMETRY BTR BOND 1.507 0.020 CB CG ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 CB CG GEOMETRY BTR BOND 1.341 0.020 CG CD1 ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 CG CD1 GEOMETRY BTR BOND 1.464 0.020 CG CD2 ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 CG CD2 GEOMETRY BTR BOND 1.368 0.020 CD1 NE1 ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 CD1 NE1 GEOMETRY BTR BOND 1.377 0.020 NE1 CE2 ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 NE1 CE2 GEOMETRY BTR BOND 1.406 0.020 CE2 CD2 ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 CE2 CD2 GEOMETRY BTR BOND 1.391 0.020 CE2 CZ2 ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 CE2 CZ2 GEOMETRY BTR BOND 1.395 0.020 CD2 CE3 ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 CD2 CE3 GEOMETRY BTR BOND 1.367 0.020 CE3 CZ3 ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 CE3 CZ3 GEOMETRY BTR BOND 1.389 0.020 CZ3 CH2 ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 CZ3 CH2 GEOMETRY BTR BOND 1.891 0.020 CH2 BR2 ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 CH2 BR2 GEOMETRY BTR BOND 1.378 0.020 CH2 CZ2 ! Nobs = 1 GEOMETRY BTR BCORREL 0.000 10.000 CH2 CZ2 ! ! ANGLE restraints ! GEOMETRY BTR ANGLE 109.453 2.000 N CA C ! Nobs = 1 GEOMETRY BTR ANGLE 109.495 2.000 N CA CB ! Nobs = 1 GEOMETRY BTR ANGLE 109.535 2.000 C CA CB ! Nobs = 1 GEOMETRY BTR ANGLE 119.964 2.000 CA C O ! Nobs = 1 GEOMETRY BTR ANGLE 119.997 2.000 CA C OXT ! Nobs = 1 GEOMETRY BTR ANGLE 120.038 2.000 O C OXT ! Nobs = 1 GEOMETRY BTR ANGLE 109.535 2.000 CA CB CG ! Nobs = 1 GEOMETRY BTR ANGLE 126.490 2.000 CB CG CD1 ! Nobs = 1 GEOMETRY BTR ANGLE 126.490 2.000 CB CG CD2 ! Nobs = 1 GEOMETRY BTR ANGLE 107.019 2.000 CD1 CG CD2 ! Nobs = 1 GEOMETRY BTR ANGLE 109.954 2.000 CG CD1 NE1 ! Nobs = 1 GEOMETRY BTR ANGLE 109.808 2.000 CD1 NE1 CE2 ! Nobs = 1 GEOMETRY BTR ANGLE 107.195 2.000 NE1 CE2 CD2 ! Nobs = 1 GEOMETRY BTR ANGLE 133.456 2.000 NE1 CE2 CZ2 ! Nobs = 1 GEOMETRY BTR ANGLE 119.349 2.000 CD2 CE2 CZ2 ! Nobs = 1 GEOMETRY BTR ANGLE 106.022 2.000 CG CD2 CE2 ! Nobs = 1 GEOMETRY BTR ANGLE 134.001 2.000 CG CD2 CE3 ! Nobs = 1 GEOMETRY BTR ANGLE 119.971 2.000 CE2 CD2 CE3 ! Nobs = 1 GEOMETRY BTR ANGLE 119.747 2.000 CD2 CE3 CZ3 ! Nobs = 1 GEOMETRY BTR ANGLE 120.531 2.000 CE3 CZ3 CH2 ! Nobs = 1 GEOMETRY BTR ANGLE 119.685 2.000 CZ3 CH2 BR2 ! Nobs = 1 GEOMETRY BTR ANGLE 120.605 2.000 CZ3 CH2 CZ2 ! Nobs = 1 GEOMETRY BTR ANGLE 119.710 2.000 BR2 CH2 CZ2 ! Nobs = 1 GEOMETRY BTR ANGLE 119.794 2.000 CE2 CZ2 CH2 ! Nobs = 1 ! ! TORSION and PLANE restraints ! # GEOMETRY BTR TORSION 1090 2.00 CB CA C O ! Nobs = 1 ... Value = 89.99 # GEOMETRY BTR TORSION -1090 2.00 CB CA C OXT ! Nobs = 1 ... Value = -89.99 # GEOMETRY BTR TORSION -1060 2.00 N CA CB CG ! Nobs = 1 ... Value = -59.97 GEOMETRY BTR PLANE 4 0.02 C CA CB CG ! Torsion Nobs = 1 ... Value = -180.00 # GEOMETRY BTR TORSION 1090 2.00 CA CB CG CD1 ! Nobs = 1 ... Value = 90.00 # GEOMETRY BTR TORSION -1090 2.00 CA CB CG CD2 ! Nobs = 1 ... Value = -90.28 GEOMETRY BTR PLANE 4 0.02 CB CG CD1 NE1 ! Torsion Nobs = 1 ... Value = -179.96 GEOMETRY BTR PLANE 4 0.02 CD2 CG CD1 NE1 ! Torsion Nobs = 1 ... Value = 0.27 GEOMETRY BTR PLANE 4 0.02 CB CG CD2 CE2 ! Torsion Nobs = 1 ... Value = 179.80 GEOMETRY BTR PLANE 4 0.02 CB CG CD2 CE3 ! Torsion Nobs = 1 ... Value = 0.76 GEOMETRY BTR PLANE 4 0.02 CD1 CG CD2 CE2 ! Torsion Nobs = 1 ... Value = -0.44 GEOMETRY BTR PLANE 4 0.02 CD1 CG CD2 CE3 ! Torsion Nobs = 1 ... Value = -179.47 GEOMETRY BTR PLANE 4 0.02 CG CD1 NE1 CE2 ! Torsion Nobs = 1 ... Value = -0.01 GEOMETRY BTR PLANE 4 0.02 CD1 NE1 CE2 CD2 ! Torsion Nobs = 1 ... Value = -0.28 GEOMETRY BTR PLANE 4 0.02 CD1 NE1 CE2 CZ2 ! Torsion Nobs = 1 ... Value = -179.89 GEOMETRY BTR PLANE 4 0.02 NE1 CE2 CD2 CG ! Torsion Nobs = 1 ... Value = 0.43 GEOMETRY BTR PLANE 4 0.02 NE1 CE2 CD2 CE3 ! Torsion Nobs = 1 ... Value = 179.63 GEOMETRY BTR PLANE 4 0.02 CZ2 CE2 CD2 CG ! Torsion Nobs = 1 ... Value = -179.89 GEOMETRY BTR PLANE 4 0.02 CZ2 CE2 CD2 CE3 ! Torsion Nobs = 1 ... Value = -0.69 GEOMETRY BTR PLANE 4 0.02 NE1 CE2 CZ2 CH2 ! Torsion Nobs = 1 ... Value = -179.98 GEOMETRY BTR PLANE 4 0.02 CD2 CE2 CZ2 CH2 ! Torsion Nobs = 1 ... Value = 0.44 GEOMETRY BTR PLANE 4 0.02 CG CD2 CE3 CZ3 ! Torsion Nobs = 1 ... Value = 179.61 GEOMETRY BTR PLANE 4 0.02 CE2 CD2 CE3 CZ3 ! Torsion Nobs = 1 ... Value = 0.68 GEOMETRY BTR PLANE 4 0.02 CD2 CE3 CZ3 CH2 ! Torsion Nobs = 1 ... Value = -0.41 GEOMETRY BTR PLANE 4 0.02 CE3 CZ3 CH2 BR2 ! Torsion Nobs = 1 ... Value = 179.95 GEOMETRY BTR PLANE 4 0.02 CE3 CZ3 CH2 CZ2 ! Torsion Nobs = 1 ... Value = 0.15 GEOMETRY BTR PLANE 4 0.02 CZ3 CH2 CZ2 CE2 ! Torsion Nobs = 1 ... Value = -0.17 GEOMETRY BTR PLANE 4 0.02 BR2 CH2 CZ2 CE2 ! Torsion Nobs = 1 ... Value = -179.97 ! ! CHIRAL and TRIGONAL restraints ! GEOMETRY BTR CHIRAL 1 1 CA CB C N ! Nobs = 1 ... Value = 35.57 GEOMETRY BTR TRIGONAL 0 0.02 C CA O OXT ! Nobs = 1 ... Value = 0.01 GEOMETRY BTR TRIGONAL 0 0.02 CG CB CD1 CD2 ! Nobs = 1 ... Value = -0.16 GEOMETRY BTR TRIGONAL 0 0.02 CE2 NE1 CD2 CZ2 ! Nobs = 1 ... Value = 0.18 GEOMETRY BTR TRIGONAL 0 0.02 CD2 CG CE2 CE3 ! Nobs = 1 ... Value = 0.43 GEOMETRY BTR TRIGONAL 0 0.02 CH2 CZ3 BR2 CZ2 ! Nobs = 1 ... Value = 0.11 !