30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1

1KP8: Chain C Partitioned by 15 TLS Groups


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Analysis of TLS Group 15 Chain Segments (overall rmsd_b=3.48 and residual=1.02)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue2-1716115 41.3 7.121.00 4.56 36.4 0.00, 19.97, 0.00 41.30.85
green18-7255409 41.111.251.00 5.14 31.310.83, 1.65, 0.00 41.10.77
magenta73-11745309 41.6 9.611.00 3.86 32.4 7.59, 4.78, 0.00 41.60.79
red118-15033234 61.515.631.00 4.92 26.520.35, 2.02, 0.00 61.50.73
cyan151-17727191 91.9 6.431.00 3.97 83.9 9.23, 0.00, 1.88 91.90.93
yellow178-20225193109.2 5.211.00 2.70102.6 6.77, 0.00, 0.82109.20.95
violet203-22624192128.0 3.311.00 1.49123.9 4.35, 0.00, 0.93128.00.97
purpleblue227-27347347137.7 8.571.00 4.47109.0 2.19, 0.00, 0.00137.70.93
salmon274-29926184115.6 4.561.00 2.13111.7 0.00, 10.82, 0.00115.60.96
lime300-36768529130.5 9.711.00 3.32105.1 3.63, 0.91, 0.04130.50.91
slate368-38922150 99.8 6.951.00 2.34 90.5 5.48, 0.00, 0.87 99.80.93
bluegreen390-41324180 71.017.781.00 3.67 65.518.68, 0.00, 0.00 71.00.75
hotpink414-44431217 43.6 7.581.00 3.85 35.414.98, 0.00, 1.37 43.60.84
orange445-48238276 44.5 9.191.00 3.54-10.913.13, 0.99, 0.00 44.50.80
yellowgreen483-52644329 43.911.851.00 4.44 31.311.23, 0.00, 1.46 43.90.77


Mean BFactor Analysis
1KP8_CHAINC_NTLS15_BMEAN

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



RMSD B Values of Combined TLS Groups
2-1718-7273-117118-150151-177178-202203-226227-273274-299300-367368-389390-413414-444445-482483-526
2-17 3.28 5.08 4.76 5.93 5.27 8.23 8.85 8.10 6.12 6.36 5.79 5.88 4.84 4.62 4.96
18-72 5.08 4.04 5.08 6.29 7.52 8.40 14.68 10.86 8.52 9.17 6.70 6.94 4.63 5.18 5.88
73-117 4.76 5.08 3.55 4.75 6.25 6.71 10.93 9.13 7.95 10.15 5.34 4.99 4.10 4.79 5.19
118-150 5.93 6.29 4.75 4.54 5.94 6.20 7.31 6.22 5.80 6.16 5.22 6.25 5.31 6.28 6.05
151-177 5.27 7.52 6.25 5.94 3.96 5.18 7.41 5.90 4.85 5.91 3.97 5.69 5.92 7.23 6.42
178-202 8.23 8.40 6.71 6.20 5.18 2.68 5.88 4.73 3.30 4.93 4.85 5.53 5.52 7.27 8.34
203-226 8.85 14.68 10.93 7.31 7.41 5.88 1.46 3.93 3.25 3.65 5.66 8.01 8.21 11.06 9.46
227-273 8.10 10.86 9.13 6.22 5.90 4.73 3.93 3.08 4.23 4.15 4.54 5.07 6.65 9.42 8.88
274-299 6.12 8.52 7.95 5.80 4.85 3.30 3.25 4.23 1.73 4.63 4.04 5.65 5.28 8.04 8.29
300-367 6.36 9.17 10.15 6.16 5.91 4.93 3.65 4.15 4.63 3.32 5.56 6.42 6.08 9.23 10.32
368-389 5.79 6.70 5.34 5.22 3.97 4.85 5.66 4.54 4.04 5.56 2.28 4.78 5.08 5.99 5.88
390-413 5.88 6.94 4.99 6.25 5.69 5.53 8.01 5.07 5.65 6.42 4.78 3.31 6.07 6.47 5.68
414-444 4.84 4.63 4.10 5.31 5.92 5.52 8.21 6.65 5.28 6.08 5.08 6.07 3.84 4.90 4.68
445-482 4.62 5.18 4.79 6.28 7.23 7.27 11.06 9.42 8.04 9.23 5.99 6.47 4.90 3.51 5.13
483-526 4.96 5.88 5.19 6.05 6.42 8.34 9.46 8.88 8.29 10.32 5.88 5.68 4.68 5.13 4.33

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_CHAINC_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_CHAINC_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_CHAINC_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_CHAINC_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 2-17
1KP8_CHAINC_TLSC2_17_BoBc

Distribution Histogram of TLS Group 18-72
1KP8_CHAINC_TLSC18_72_BoBc

Distribution Histogram of TLS Group 73-117
1KP8_CHAINC_TLSC73_117_BoBc

Distribution Histogram of TLS Group 118-150
1KP8_CHAINC_TLSC118_150_BoBc

Distribution Histogram of TLS Group 151-177
1KP8_CHAINC_TLSC151_177_BoBc

Distribution Histogram of TLS Group 178-202
1KP8_CHAINC_TLSC178_202_BoBc

Distribution Histogram of TLS Group 203-226
1KP8_CHAINC_TLSC203_226_BoBc

Distribution Histogram of TLS Group 227-273
1KP8_CHAINC_TLSC227_273_BoBc

Distribution Histogram of TLS Group 274-299
1KP8_CHAINC_TLSC274_299_BoBc

Distribution Histogram of TLS Group 300-367
1KP8_CHAINC_TLSC300_367_BoBc

Distribution Histogram of TLS Group 368-389
1KP8_CHAINC_TLSC368_389_BoBc

Distribution Histogram of TLS Group 390-413
1KP8_CHAINC_TLSC390_413_BoBc

Distribution Histogram of TLS Group 414-444
1KP8_CHAINC_TLSC414_444_BoBc

Distribution Histogram of TLS Group 445-482
1KP8_CHAINC_TLSC445_482_BoBc

Distribution Histogram of TLS Group 483-526
1KP8_CHAINC_TLSC483_526_BoBc
30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1 Released 11 February 2010