30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1

1KP8: Chain D Partitioned by 4 TLS Groups


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Analysis of TLS Group 4 Chain Segments (overall rmsd_b=6.67 and residual=3.75)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue2-111110785 38.7 9.771.00 6.23 27.9 5.15, 0.00, 0.63 38.70.81
green112-2851741292 69.223.111.00 9.27 58.2 0.00, 4.71, 0.00 69.20.66
magenta286-398113852 69.617.761.00 7.03 45.3 0.00, 4.39, 5.72 69.60.75
red399-526128926 38.1 9.901.00 6.15 27.7 5.74, 0.89, 0.66 38.10.81


Mean BFactor Analysis
1KP8_CHAIND_NTLS4_BMEAN

Comparison of TLS predicted B factors with experimental (input) B factors.



RMSD B Values of Combined TLS Groups
2-111112-285286-398399-526
2-111 5.40 10.82 9.32 6.64
112-285 10.82 7.56 9.22 9.28
286-398 9.32 9.22 6.90 8.73
399-526 6.64 9.28 8.73 6.15

The TLSMD optimization algorithm models TLS groups as sequential segments of a protein or DNA/RNA chain. This matrix shows the RMSD B values of the individual groups on the diagonal, and the RMSD B values of combined groups as off-diagonal elements. This helps identify non-contiguous protein segments which may be combined into a single TLS group.



Translation Analysis of Tr
1KP8_CHAIND_NTLS4_TRANSLATION

This graph shows the TLS group translational displacement magnitude of the three principal components of the reduced T tensor at a isoprobability magnitude of 85%. The line colors are the same as those used for the TLS groups in the various structure visualizations.



Screw Displacement Analysis
1KP8_CHAIND_NTLS4_LIBRATION

This graph shows the displacement of main chain atoms implied by the three screw axes of the TLS group to which they belong. The screw displacement axes are calculated in terms of a Gaussian variance-covariance tensor, and displacement magnitude is shown at a 85% isoprobability magnitude like the translational displacement. Protein segments undergoing hinge-like motion show up as peaks in this graph.



Deviation of Observed CA Atom B-Factors From TLS Model
1KP8_CHAIND_NTLS4_CADIFF

This graph assesses the quality of the TLS prediction for each residue by graphing the difference between the refined (input) main chain atom B factors and the corresponding B factors implied by the TLS model alone. If the TLS model were a perfect description of the observed thermal motion described by the input structural model, this plot would consist of a line at 0.



RMSD Deviation of Observed vs. TLS Predicted B Factors
1KP8_CHAIND_NTLS4_RMSD

This plot is similar to the plot above, except that instead of plotting (Bpred - Bobs) for the CA atom only, the colored line plots the RMSD of |Bpred-Bobs| for all atoms in the residue. If the TLSMD model were a perfect description of the input B values, then the colored line would be a horizontal line at 0.


Distribution Histogram of TLS Group 2-111
1KP8_CHAIND_TLSD2_111_BoBc

Distribution Histogram of TLS Group 112-285
1KP8_CHAIND_TLSD112_285_BoBc

Distribution Histogram of TLS Group 286-398
1KP8_CHAIND_TLSD286_398_BoBc

Distribution Histogram of TLS Group 399-526
1KP8_CHAIND_TLSD399_526_BoBc
30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1 Released 11 February 2010