30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1

1KP8: Chain J Partitioned by 16 TLS Groups


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Analysis of TLS Group 16 Chain Segments (overall rmsd_b=3.23 and residual=0.88)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue2-2322160 42.3 7.431.00 5.05 38.514.64, 0.00, 0.00 42.30.86
green24-6946346 45.110.531.00 4.14 36.2 8.49, 1.21, 0.00 45.10.78
magenta70-8516109 52.7 8.951.00 4.53 49.8 0.00, 31.63, 0.00 52.70.83
red86-12843296 41.2 7.091.00 4.47 32.0 0.00, 8.42, 5.69 41.20.85
cyan129-15628198 74.211.741.00 4.02 55.413.61, 0.00, 4.21 74.20.83
yellow157-18327189 92.8 7.291.00 3.11 86.110.11, 0.14, 0.00 92.80.92
violet184-20926217113.211.001.00 2.69109.3 6.90, 0.00, 0.00113.20.88
purpleblue210-27162459131.3 7.771.00 3.11 86.9 2.37, 0.00, 0.86131.30.93
salmon272-30332230115.7 6.501.00 2.97109.8 6.46, 2.25, 0.00115.70.94
lime304-35653403125.112.231.00 2.87117.8 4.95, 0.48, 0.00125.10.88
slate357-37721161121.217.091.00 2.60121.0 0.00, 0.31, 0.00121.20.85
bluegreen378-40326196 94.613.691.00 2.78 92.9 7.76, 0.00, 0.00 94.60.84
hotpink404-44441286 47.5 9.831.00 4.17 38.011.49, 2.15, 0.00 47.50.82
orange445-47531223 46.4 9.511.00 4.03 30.610.49, 1.60, 4.04 46.40.82
yellowgreen476-51439291 47.3 8.001.00 3.76 22.3 6.57, 0.00, 1.48 47.30.84
blueviolet515-5261291 51.319.301.00 3.31 31.520.28, 9.87, 0.00 51.30.67


Mean BFactor Analysis
1KP8_CHAINJ_NTLS16_BMEAN

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



RMSD B Values of Combined TLS Groups
2-2324-6970-8586-128129-156157-183184-209210-271272-303304-356357-377378-403404-444445-475476-514515-526
2-23 3.30 4.34 5.98 5.04 5.94 6.03 9.26 9.92 7.46 7.78 7.87 7.05 5.21 4.79 5.01 4.91
24-69 4.34 3.29 4.94 4.51 6.08 5.14 10.19 9.82 6.56 7.20 6.32 6.87 4.36 4.87 4.67 4.66
70-85 5.98 4.94 2.68 4.99 4.85 4.57 7.63 6.62 4.97 6.12 5.49 4.27 4.79 5.37 4.95 7.08
86-128 5.04 4.51 4.99 3.88 4.99 5.88 8.19 9.38 7.33 8.46 8.07 6.79 4.42 5.63 4.40 5.41
129-156 5.94 6.08 4.85 4.99 3.99 4.99 5.31 5.66 4.99 5.07 6.47 4.27 5.55 5.83 5.46 4.70
157-183 6.03 5.14 4.57 5.88 4.99 2.94 5.67 5.55 3.81 4.25 4.29 4.45 5.97 6.10 5.30 5.14
184-209 9.26 10.19 7.63 8.19 5.31 5.67 2.57 3.84 3.37 4.12 4.70 6.09 6.59 7.96 6.86 7.22
210-271 9.92 9.82 6.62 9.38 5.66 5.55 3.84 2.95 3.80 4.25 4.14 5.10 8.03 9.81 8.71 7.24
272-303 7.46 6.56 4.97 7.33 4.99 3.81 3.37 3.80 2.62 3.79 4.22 4.42 6.52 7.73 7.10 6.98
304-356 7.78 7.20 6.12 8.46 5.07 4.25 4.12 4.25 3.79 2.86 4.76 4.98 7.77 8.40 8.38 6.80
357-377 7.87 6.32 5.49 8.07 6.47 4.29 4.70 4.14 4.22 4.76 2.29 5.27 7.51 7.87 7.63 8.95
378-403 7.05 6.87 4.27 6.79 4.27 4.45 6.09 5.10 4.42 4.98 5.27 2.52 6.21 7.38 5.59 5.31
404-444 5.21 4.36 4.79 4.42 5.55 5.97 6.59 8.03 6.52 7.77 7.51 6.21 3.83 5.26 4.38 5.44
445-475 4.79 4.87 5.37 5.63 5.83 6.10 7.96 9.81 7.73 8.40 7.87 7.38 5.26 4.03 5.08 4.28
476-514 5.01 4.67 4.95 4.40 5.46 5.30 6.86 8.71 7.10 8.38 7.63 5.59 4.38 5.08 3.36 4.97
515-526 4.91 4.66 7.08 5.41 4.70 5.14 7.22 7.24 6.98 6.80 8.95 5.31 5.44 4.28 4.97 2.94

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_CHAINJ_NTLS16_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_CHAINJ_NTLS16_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_CHAINJ_NTLS16_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_CHAINJ_NTLS16_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 2-23
1KP8_CHAINJ_TLSJ2_23_BoBc

Distribution Histogram of TLS Group 24-69
1KP8_CHAINJ_TLSJ24_69_BoBc

Distribution Histogram of TLS Group 70-85
1KP8_CHAINJ_TLSJ70_85_BoBc

Distribution Histogram of TLS Group 86-128
1KP8_CHAINJ_TLSJ86_128_BoBc

Distribution Histogram of TLS Group 129-156
1KP8_CHAINJ_TLSJ129_156_BoBc

Distribution Histogram of TLS Group 157-183
1KP8_CHAINJ_TLSJ157_183_BoBc

Distribution Histogram of TLS Group 184-209
1KP8_CHAINJ_TLSJ184_209_BoBc

Distribution Histogram of TLS Group 210-271
1KP8_CHAINJ_TLSJ210_271_BoBc

Distribution Histogram of TLS Group 272-303
1KP8_CHAINJ_TLSJ272_303_BoBc

Distribution Histogram of TLS Group 304-356
1KP8_CHAINJ_TLSJ304_356_BoBc

Distribution Histogram of TLS Group 357-377
1KP8_CHAINJ_TLSJ357_377_BoBc

Distribution Histogram of TLS Group 378-403
1KP8_CHAINJ_TLSJ378_403_BoBc

Distribution Histogram of TLS Group 404-444
1KP8_CHAINJ_TLSJ404_444_BoBc

Distribution Histogram of TLS Group 445-475
1KP8_CHAINJ_TLSJ445_475_BoBc

Distribution Histogram of TLS Group 476-514
1KP8_CHAINJ_TLSJ476_514_BoBc

Distribution Histogram of TLS Group 515-526
1KP8_CHAINJ_TLSJ515_526_BoBc
30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1 Released 11 February 2010