30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1

1KP8: Chain E Partitioned by 15 TLS Groups


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Analysis of TLS Group 15 Chain Segments (overall rmsd_b=3.70 and residual=1.15)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue2-1817126 40.0 7.471.00 4.98 36.018.27, 0.00, 0.00 40.00.86
green19-7860443 38.111.271.00 4.63 28.4 8.90, 2.67, 0.00 38.10.73
magenta79-15072498 39.512.221.00 5.39 22.411.47, 4.92, 0.00 39.50.73
red151-17828200 70.8 8.291.00 3.80 56.716.59, 6.99, 2.19 70.80.89
cyan179-20325196 92.3 8.591.00 2.69 81.8 5.74, 3.25, 0.00 92.30.90
yellow204-22623180117.6 4.971.00 2.11 96.7 4.57, 0.68, 0.00117.60.95
violet227-27347347131.4 8.761.00 4.01 74.1 2.50, 0.51, 0.00131.40.92
purpleblue274-29926184102.4 5.041.00 2.80 97.8 9.52, 0.00, 2.38102.40.96
salmon300-36162474119.014.201.00 3.96 86.8 0.00, 4.08, 2.24119.00.85
lime362-37716120 99.212.541.00 2.66 98.1 0.00, 4.78, 0.00 99.20.88
slate378-40023174 82.115.281.00 4.11 79.2 0.00, 12.06, 0.00 82.10.81
bluegreen401-42121142 38.212.551.00 3.21 28.2 9.55, 0.00, 4.51 38.20.71
hotpink422-44726190 38.1 9.481.00 4.28 23.1 0.00, 9.27, 19.89 38.10.79
orange448-49447346 32.8 6.531.00 3.58 25.0 9.42, 5.12, 0.00 32.80.83
yellowgreen495-52632235 35.614.051.00 3.98 28.018.64, 0.00, 0.00 35.60.72


Mean BFactor Analysis
1KP8_CHAINE_NTLS15_BMEAN

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



RMSD B Values of Combined TLS Groups
2-1819-7879-150151-178179-203204-226227-273274-299300-361362-377378-400401-421422-447448-494495-526
2-18 3.66 4.86 6.37 5.40 8.30 7.64 7.78 6.30 6.43 6.49 5.68 4.61 5.56 4.76 4.95
19-78 4.86 3.95 5.68 6.59 6.89 11.26 9.75 6.73 6.97 5.84 6.88 4.72 4.67 4.71 5.76
79-150 6.37 5.68 4.95 6.28 6.70 9.20 8.95 7.52 8.57 7.16 6.42 5.72 5.04 5.51 5.93
151-178 5.40 6.59 6.28 3.80 5.45 8.77 7.59 5.93 6.86 5.56 5.85 6.58 5.87 6.14 5.88
179-203 8.30 6.89 6.70 5.45 2.64 6.63 5.61 3.84 5.34 3.43 4.80 5.73 6.53 6.00 8.24
204-226 7.64 11.26 9.20 8.77 6.63 1.95 4.76 4.32 5.50 5.29 7.31 7.51 8.05 9.23 7.79
227-273 7.78 9.75 8.95 7.59 5.61 4.76 3.16 4.69 4.81 4.52 5.54 5.70 7.79 8.71 7.97
274-299 6.30 6.73 7.52 5.93 3.84 4.32 4.69 2.33 5.08 3.07 6.16 5.84 7.05 6.87 7.04
300-361 6.43 6.97 8.57 6.86 5.34 5.50 4.81 5.08 3.92 5.47 6.05 6.19 6.80 8.10 7.95
362-377 6.49 5.84 7.16 5.56 3.43 5.29 4.52 3.07 5.47 2.03 6.03 7.05 7.72 6.03 7.05
378-400 5.68 6.88 6.42 5.85 4.80 7.31 5.54 6.16 6.05 6.03 3.85 5.74 5.98 6.40 5.75
401-421 4.61 4.72 5.72 6.58 5.73 7.51 5.70 5.84 6.19 7.05 5.74 3.13 5.86 4.21 4.03
422-447 5.56 4.67 5.04 5.87 6.53 8.05 7.79 7.05 6.80 7.72 5.98 5.86 3.75 5.92 5.58
448-494 4.76 4.71 5.51 6.14 6.00 9.23 8.71 6.87 8.10 6.03 6.40 4.21 5.92 3.53 4.69
495-526 4.95 5.76 5.93 5.88 8.24 7.79 7.97 7.04 7.95 7.05 5.75 4.03 5.58 4.69 3.79

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_CHAINE_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_CHAINE_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_CHAINE_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_CHAINE_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 2-18
1KP8_CHAINE_TLSE2_18_BoBc

Distribution Histogram of TLS Group 19-78
1KP8_CHAINE_TLSE19_78_BoBc

Distribution Histogram of TLS Group 79-150
1KP8_CHAINE_TLSE79_150_BoBc

Distribution Histogram of TLS Group 151-178
1KP8_CHAINE_TLSE151_178_BoBc

Distribution Histogram of TLS Group 179-203
1KP8_CHAINE_TLSE179_203_BoBc

Distribution Histogram of TLS Group 204-226
1KP8_CHAINE_TLSE204_226_BoBc

Distribution Histogram of TLS Group 227-273
1KP8_CHAINE_TLSE227_273_BoBc

Distribution Histogram of TLS Group 274-299
1KP8_CHAINE_TLSE274_299_BoBc

Distribution Histogram of TLS Group 300-361
1KP8_CHAINE_TLSE300_361_BoBc

Distribution Histogram of TLS Group 362-377
1KP8_CHAINE_TLSE362_377_BoBc

Distribution Histogram of TLS Group 378-400
1KP8_CHAINE_TLSE378_400_BoBc

Distribution Histogram of TLS Group 401-421
1KP8_CHAINE_TLSE401_421_BoBc

Distribution Histogram of TLS Group 422-447
1KP8_CHAINE_TLSE422_447_BoBc

Distribution Histogram of TLS Group 448-494
1KP8_CHAINE_TLSE448_494_BoBc

Distribution Histogram of TLS Group 495-526
1KP8_CHAINE_TLSE495_526_BoBc
30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1 Released 11 February 2010