30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1

1KP8: Chain G Partitioned by 15 TLS Groups


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Analysis of TLS Group 15 Chain Segments (overall rmsd_b=4.38 and residual=1.61)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue2-4847338 39.110.931.00 5.06 31.1 9.97, 0.00, 0.00 39.10.76
green49-7830231 42.0 7.951.00 4.22 32.918.55, 4.32, 0.00 42.00.84
magenta79-12850342 37.0 8.851.00 5.07 25.7 0.00, 9.09, 5.45 37.00.80
red129-15527189 47.910.581.00 4.62 35.116.64, 0.00, 5.03 47.90.79
cyan156-18328198 59.512.031.00 4.12 45.021.08, 0.00, 8.68 59.50.82
yellow184-22643345 82.014.441.00 4.84 59.0 0.00, 6.15, 3.56 82.00.79
violet227-24519141109.2 9.701.00 4.20109.2 0.00, 0.00, 0.00109.20.90
purpleblue246-27227199104.318.191.00 6.22101.8 0.00, 5.34, 0.00104.30.80
salmon273-30331221 76.914.321.00 4.97 48.718.00, 0.73, 0.00 76.90.81
lime304-32017127109.012.221.00 3.42106.5 8.01, 0.00, 0.00109.00.87
slate321-36848383 65.5 9.891.00 5.37 52.411.98, 0.00, 4.12 65.50.85
bluegreen369-40335250 67.316.621.00 4.30 38.7 0.00, 7.20, 4.59 67.30.75
hotpink404-44441286 37.4 8.731.00 4.64 27.015.00, 1.46, 0.00 37.40.81
orange445-49450370 38.5 7.841.00 4.32 24.6 0.00, 9.87, 4.99 38.50.82
yellowgreen495-52632235 38.213.461.00 4.20 29.9 0.00, 17.95, 0.00 38.20.75


Mean BFactor Analysis
1KP8_CHAING_NTLS15_BMEAN

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



RMSD B Values of Combined TLS Groups
2-4849-7879-128129-155156-183184-226227-245246-272273-303304-320321-368369-403404-444445-494495-526
2-48 4.56 5.02 6.05 7.35 6.75 11.89 6.91 9.55 7.98 6.29 8.61 8.56 5.94 5.85 6.42
49-78 5.02 3.51 5.50 6.89 6.32 9.32 5.80 8.63 6.37 5.65 8.40 7.08 5.86 5.35 6.65
79-128 6.05 5.50 4.45 5.48 6.55 8.08 6.11 7.98 7.66 6.13 7.83 6.72 5.10 5.69 5.50
129-155 7.35 6.89 5.48 4.51 6.11 5.32 5.24 6.38 6.05 4.88 6.10 5.00 5.71 5.62 5.25
156-183 6.75 6.32 6.55 6.11 3.82 6.80 6.67 7.22 5.94 5.73 6.45 5.69 6.93 6.23 6.52
184-226 11.89 9.32 8.08 5.32 6.80 4.68 5.61 5.98 5.64 5.88 6.54 6.30 7.71 8.57 7.51
227-245 6.91 5.80 6.11 5.24 6.67 5.61 3.18 5.54 6.88 3.78 6.61 4.85 6.24 5.55 5.97
246-272 9.55 8.63 7.98 6.38 7.22 5.98 5.54 4.71 7.03 6.82 6.81 6.00 7.69 7.47 8.54
273-303 7.98 6.37 7.66 6.05 5.94 5.64 6.88 7.03 4.94 6.96 7.39 5.87 7.49 6.30 6.71
304-320 6.29 5.65 6.13 4.88 5.73 5.88 3.78 6.82 6.96 3.09 6.96 4.77 5.91 5.22 5.63
321-368 8.61 8.40 7.83 6.10 6.45 6.54 6.61 6.81 7.39 6.96 5.19 5.95 7.48 7.67 8.22
369-403 8.56 7.08 6.72 5.00 5.69 6.30 4.85 6.00 5.87 4.77 5.95 4.21 6.84 7.35 6.01
404-444 5.94 5.86 5.10 5.71 6.93 7.71 6.24 7.69 7.49 5.91 7.48 6.84 4.26 5.74 5.47
445-494 5.85 5.35 5.69 5.62 6.23 8.57 5.55 7.47 6.30 5.22 7.67 7.35 5.74 4.32 5.25
495-526 6.42 6.65 5.50 5.25 6.52 7.51 5.97 8.54 6.71 5.63 8.22 6.01 5.47 5.25 4.01

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_CHAING_NTLS15_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_CHAING_NTLS15_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_CHAING_NTLS15_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_CHAING_NTLS15_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 2-48
1KP8_CHAING_TLSG2_48_BoBc

Distribution Histogram of TLS Group 49-78
1KP8_CHAING_TLSG49_78_BoBc

Distribution Histogram of TLS Group 79-128
1KP8_CHAING_TLSG79_128_BoBc

Distribution Histogram of TLS Group 129-155
1KP8_CHAING_TLSG129_155_BoBc

Distribution Histogram of TLS Group 156-183
1KP8_CHAING_TLSG156_183_BoBc

Distribution Histogram of TLS Group 184-226
1KP8_CHAING_TLSG184_226_BoBc

Distribution Histogram of TLS Group 227-245
1KP8_CHAING_TLSG227_245_BoBc

Distribution Histogram of TLS Group 246-272
1KP8_CHAING_TLSG246_272_BoBc

Distribution Histogram of TLS Group 273-303
1KP8_CHAING_TLSG273_303_BoBc

Distribution Histogram of TLS Group 304-320
1KP8_CHAING_TLSG304_320_BoBc

Distribution Histogram of TLS Group 321-368
1KP8_CHAING_TLSG321_368_BoBc

Distribution Histogram of TLS Group 369-403
1KP8_CHAING_TLSG369_403_BoBc

Distribution Histogram of TLS Group 404-444
1KP8_CHAING_TLSG404_444_BoBc

Distribution Histogram of TLS Group 445-494
1KP8_CHAING_TLSG445_494_BoBc

Distribution Histogram of TLS Group 495-526
1KP8_CHAING_TLSG495_526_BoBc
30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1 Released 11 February 2010