30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1

1KP8: Chain D Partitioned by 16 TLS Groups


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Analysis of TLS Group 16 Chain Segments (overall rmsd_b=4.24 and residual=1.52)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue2-7877569 39.610.161.00 5.80 33.2 9.41, 0.00, 0.00 39.60.80
green79-14971490 38.4 8.501.00 5.19 25.311.03, 0.00, 3.32 38.40.82
magenta150-17526185 54.1 8.841.00 3.49 40.623.30, 0.00, 4.96 54.10.84
red176-20025194 65.310.301.00 4.99 52.9 0.00, 5.23, 6.32 65.30.85
cyan201-23030235 83.111.481.00 3.56 63.110.52, 2.68, 0.00 83.10.85
yellow231-24515111 97.3 9.181.00 3.46 92.518.26, 0.00, 0.00 97.30.91
violet246-26722160 88.117.611.00 4.96 83.3 0.00, 12.59, 0.00 88.10.77
purpleblue268-28316111 84.119.801.00 3.62 55.1 0.00, 6.91, 13.61 84.10.78
salmon284-30219140 69.313.201.00 3.39 55.419.51, 1.23, 0.00 69.30.81
lime303-3141293105.8 4.411.00 2.17103.910.19, 0.00, 0.00105.80.96
slate315-36046352 65.611.811.00 4.79 45.6 0.00, 10.63, 4.86 65.60.82
bluegreen361-38828205 61.715.841.00 5.02 44.323.39, 4.72, 0.00 61.70.76
hotpink389-41325188 54.718.471.00 3.68-38.824.46, 0.00, 0.98 54.70.66
orange414-45138270 37.1 8.001.00 4.97 26.922.74, 1.59, 0.00 37.10.81
yellowgreen452-49443317 37.9 7.681.00 4.31 26.7 0.00, 12.06, 8.56 37.90.82
blueviolet495-52632235 38.013.501.00 4.50 30.318.68, 0.00, 0.00 38.00.72


Mean BFactor Analysis
1KP8_CHAIND_NTLS16_BMEAN

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



RMSD B Values of Combined TLS Groups
2-7879-149150-175176-200201-230231-245246-267268-283284-302303-314315-360361-388389-413414-451452-494495-526
2-78 4.69 6.40 7.65 7.53 11.21 7.10 8.60 6.85 7.72 6.81 8.02 7.78 7.13 5.01 6.08 6.77
79-149 6.40 4.86 6.54 6.40 7.79 6.05 6.93 6.10 7.08 6.00 7.45 6.65 5.58 5.59 5.41 5.86
150-175 7.65 6.54 3.27 5.90 6.79 5.46 5.76 5.49 4.57 5.10 6.32 6.36 5.83 7.03 6.25 5.86
176-200 7.53 6.40 5.90 4.77 6.52 5.35 6.00 5.06 5.63 5.43 5.68 5.22 5.45 6.59 6.05 7.00
201-230 11.21 7.79 6.79 6.52 3.21 5.23 5.31 4.64 4.42 5.69 5.27 6.48 6.44 8.11 8.16 6.99
231-245 7.10 6.05 5.46 5.35 5.23 2.85 5.81 5.28 5.16 3.91 5.70 6.14 4.81 5.84 5.01 5.40
246-267 8.60 6.93 5.76 6.00 5.31 5.81 3.96 5.67 5.40 6.20 5.97 6.09 5.77 6.95 6.52 7.01
268-283 6.85 6.10 5.49 5.06 4.64 5.28 5.67 3.42 5.72 4.42 6.31 5.99 5.77 5.96 5.03 5.30
284-302 7.72 7.08 4.57 5.63 4.42 5.16 5.40 5.72 3.17 5.79 7.02 6.16 6.04 7.30 5.84 6.26
303-314 6.81 6.00 5.10 5.43 5.69 3.91 6.20 4.42 5.79 1.79 5.99 6.53 5.03 5.53 5.35 5.66
315-360 8.02 7.45 6.32 5.68 5.27 5.70 5.97 6.31 7.02 5.99 4.79 6.25 6.05 7.25 7.54 8.12
361-388 7.78 6.65 6.36 5.22 6.48 6.14 6.09 5.99 6.16 6.53 6.25 4.95 6.22 6.84 6.35 6.42
389-413 7.13 5.58 5.83 5.45 6.44 4.81 5.77 5.77 6.04 5.03 6.05 6.22 3.42 6.79 6.25 5.18
414-451 5.01 5.59 7.03 6.59 8.11 5.84 6.95 5.96 7.30 5.53 7.25 6.84 6.79 4.23 5.76 5.75
452-494 6.08 5.41 6.25 6.05 8.16 5.01 6.52 5.03 5.84 5.35 7.54 6.35 6.25 5.76 4.11 5.38
495-526 6.77 5.86 5.86 7.00 6.99 5.40 7.01 5.30 6.26 5.66 8.12 6.42 5.18 5.75 5.38 4.32

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_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_CHAIND_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_CHAIND_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_CHAIND_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 2-78
1KP8_CHAIND_TLSD2_78_BoBc

Distribution Histogram of TLS Group 79-149
1KP8_CHAIND_TLSD79_149_BoBc

Distribution Histogram of TLS Group 150-175
1KP8_CHAIND_TLSD150_175_BoBc

Distribution Histogram of TLS Group 176-200
1KP8_CHAIND_TLSD176_200_BoBc

Distribution Histogram of TLS Group 201-230
1KP8_CHAIND_TLSD201_230_BoBc

Distribution Histogram of TLS Group 231-245
1KP8_CHAIND_TLSD231_245_BoBc

Distribution Histogram of TLS Group 246-267
1KP8_CHAIND_TLSD246_267_BoBc

Distribution Histogram of TLS Group 268-283
1KP8_CHAIND_TLSD268_283_BoBc

Distribution Histogram of TLS Group 284-302
1KP8_CHAIND_TLSD284_302_BoBc

Distribution Histogram of TLS Group 303-314
1KP8_CHAIND_TLSD303_314_BoBc

Distribution Histogram of TLS Group 315-360
1KP8_CHAIND_TLSD315_360_BoBc

Distribution Histogram of TLS Group 361-388
1KP8_CHAIND_TLSD361_388_BoBc

Distribution Histogram of TLS Group 389-413
1KP8_CHAIND_TLSD389_413_BoBc

Distribution Histogram of TLS Group 414-451
1KP8_CHAIND_TLSD414_451_BoBc

Distribution Histogram of TLS Group 452-494
1KP8_CHAIND_TLSD452_494_BoBc

Distribution Histogram of TLS Group 495-526
1KP8_CHAIND_TLSD495_526_BoBc
30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1 Released 11 February 2010