30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1

1KP8: Chain B Partitioned by 6 TLS Groups


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Analysis of TLS Group 6 Chain Segments (overall rmsd_b=5.21 and residual=2.29)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue2-7877569 39.910.071.00 5.65 33.3 0.00, 10.25, 0.00 39.90.80
green79-186108755 55.123.571.00 6.93 23.2 0.00, 3.30, 8.69 55.10.60
magenta187-27488671135.917.071.00 5.86132.6 3.71, 0.00, 0.00135.90.86
red275-36894719128.411.751.00 3.73103.8 0.00, 3.99, 2.15128.40.89
cyan369-41143307 82.822.701.00 5.68 73.7 0.00, 9.37, 0.00 82.80.70
yellow412-526115834 36.2 9.911.00 5.61 25.5 0.00, 2.64, 4.52 36.20.80


Mean BFactor Analysis
1KP8_CHAINB_NTLS6_BMEAN

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



RMSD B Values of Combined TLS Groups
2-7879-186187-274275-368369-411412-526
2-78 4.81 8.04 15.52 9.41 9.77 6.70
79-186 8.04 6.38 11.92 9.54 8.00 7.23
187-274 15.52 11.92 5.17 6.38 7.22 14.14
275-368 9.41 9.54 6.38 3.69 7.12 11.53
369-411 9.77 8.00 7.22 7.12 4.61 7.91
412-526 6.70 7.23 14.14 11.53 7.91 5.55

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_CHAINB_NTLS6_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_CHAINB_NTLS6_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_CHAINB_NTLS6_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_CHAINB_NTLS6_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 2-78
1KP8_CHAINB_TLSB2_78_BoBc

Distribution Histogram of TLS Group 79-186
1KP8_CHAINB_TLSB79_186_BoBc

Distribution Histogram of TLS Group 187-274
1KP8_CHAINB_TLSB187_274_BoBc

Distribution Histogram of TLS Group 275-368
1KP8_CHAINB_TLSB275_368_BoBc

Distribution Histogram of TLS Group 369-411
1KP8_CHAINB_TLSB369_411_BoBc

Distribution Histogram of TLS Group 412-526
1KP8_CHAINB_TLSB412_526_BoBc
30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1 Released 11 February 2010