30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1

1KP8: Chain C Partitioned by 20 TLS Groups


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Analysis of TLS Group 20 Chain Segments (overall rmsd_b=2.94 and residual=0.73)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue2-1817126 41.9 7.771.00 4.72 36.9 0.00, 21.62, 0.00 41.90.84
green19-5335248 40.212.351.00 3.77 31.1 8.87, 0.00, 4.93 40.20.72
magenta54-7825195 43.2 8.501.00 3.81 31.425.48, 3.70, 0.00 43.20.83
red79-11739264 40.6 9.821.00 3.39 29.810.49, 5.64, 0.00 40.60.78
cyan118-13518132 50.811.271.00 4.09 30.437.18, 4.69, 0.00 50.80.77
yellow136-15116108 75.6 7.201.00 3.67 70.820.42, 0.00, 0.00 75.60.90
violet152-17726185 92.3 6.141.00 3.84 86.010.22, 1.17, 0.00 92.30.94
purpleblue178-20225193109.2 5.211.00 2.70102.6 6.77, 0.00, 0.82109.20.95
salmon203-22624192128.0 3.311.00 1.49123.9 4.35, 0.00, 0.93128.00.97
lime227-27347347137.7 8.571.00 4.47109.0 2.19, 0.00, 0.00137.70.93
slate274-29926184115.6 4.561.00 2.13111.7 0.00, 10.82, 0.00115.60.96
bluegreen300-34849365127.6 9.531.00 2.55 97.0 5.38, 0.00, 1.07127.60.91
hotpink349-36416138139.2 4.101.00 1.44138.7 0.00, 0.00, 0.00139.20.96
orange365-38925176103.511.081.00 2.76 91.5 6.87, 0.00, 1.10103.50.90
yellowgreen390-40819148 76.913.371.00 3.19 53.824.05, 3.63, 0.00 76.90.83
blueviolet409-4231595 42.6 4.831.00 1.59 21.5 6.59, 0.00, 1.17 42.60.88
marine424-44421154 44.2 8.491.00 2.53 33.5 1.29, 13.52, 9.65 44.20.82
olive445-48238276 44.5 9.191.00 3.54-10.913.13, 0.99, 0.00 44.50.80
purple483-51331230 42.9 8.671.00 3.30 35.4 7.55, 0.00, 0.50 42.90.79
teal514-5261399 46.316.861.00 3.21 29.127.63, 10.36, 0.00 46.30.66


Mean BFactor Analysis
1KP8_CHAINC_NTLS20_BMEAN

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



RMSD B Values of Combined TLS Groups
2-1819-5354-7879-117118-135136-151152-177178-202203-226227-273274-299300-348349-364365-389390-408409-423424-444445-482483-513514-526
2-18 4.06 4.58 4.72 4.69 6.15 5.58 5.45 8.50 9.10 8.27 6.65 7.13 6.95 6.50 6.15 4.23 4.60 4.64 4.62 4.76
19-53 4.58 2.99 4.29 3.47 4.44 4.86 6.05 6.25 11.69 8.42 6.38 6.98 5.67 5.35 5.93 3.38 3.17 4.85 4.21 4.41
54-78 4.72 4.29 3.38 4.93 5.69 6.33 6.26 7.76 12.50 8.03 7.14 8.50 7.57 6.46 7.01 5.36 4.58 4.84 5.52 4.92
79-117 4.69 3.47 4.93 3.13 4.15 4.42 6.21 6.72 10.31 7.92 7.29 9.68 8.30 6.57 5.01 3.59 3.43 4.67 3.81 4.73
118-135 6.15 4.44 5.69 4.15 3.75 4.73 5.66 5.70 6.41 6.09 5.45 5.58 5.59 5.51 4.27 5.69 3.93 5.26 5.25 4.97
136-151 5.58 4.86 6.33 4.42 4.73 2.87 5.15 4.70 6.39 4.97 4.63 4.05 5.80 4.54 4.21 5.66 4.05 5.57 5.27 4.79
152-177 5.45 6.05 6.26 6.21 5.66 5.15 3.84 5.09 7.42 5.90 4.80 5.45 5.93 4.08 5.62 7.20 4.90 7.03 6.24 4.95
178-202 8.50 6.25 7.76 6.72 5.70 4.70 5.09 2.68 5.88 4.73 3.30 4.60 4.79 5.15 5.52 6.36 4.93 7.27 6.57 7.54
203-226 9.10 11.69 12.50 10.31 6.41 6.39 7.42 5.88 1.46 3.93 3.25 3.12 1.64 5.92 8.14 7.15 6.45 11.06 8.22 7.78
227-273 8.27 8.42 8.03 7.92 6.09 4.97 5.90 4.73 3.93 3.08 4.23 3.96 3.94 4.92 5.16 5.44 6.19 9.42 7.06 7.69
274-299 6.65 6.38 7.14 7.29 5.45 4.63 4.80 3.30 3.25 4.23 1.73 3.91 4.22 4.34 5.75 5.72 5.06 8.04 7.10 6.83
300-348 7.13 6.98 8.50 9.68 5.58 4.05 5.45 4.60 3.12 3.96 3.91 2.54 3.29 5.15 5.40 5.74 5.44 9.92 8.33 6.96
349-364 6.95 5.67 7.57 8.30 5.59 5.80 5.93 4.79 1.64 3.94 4.22 3.29 1.34 5.57 7.42 7.85 5.49 8.67 9.08 8.00
365-389 6.50 5.35 6.46 6.57 5.51 4.54 4.08 5.15 5.92 4.92 4.34 5.15 5.57 2.60 5.53 6.67 5.29 6.80 6.33 6.70
390-408 6.15 5.93 7.01 5.01 4.27 4.21 5.62 5.52 8.14 5.16 5.75 5.40 7.42 5.53 3.13 5.30 4.18 6.37 5.17 5.55
409-423 4.23 3.38 5.36 3.59 5.69 5.66 7.20 6.36 7.15 5.44 5.72 5.74 7.85 6.67 5.30 1.59 3.91 3.97 3.38 3.66
424-444 4.60 3.17 4.58 3.43 3.93 4.05 4.90 4.93 6.45 6.19 5.06 5.44 5.49 5.29 4.18 3.91 2.53 4.96 4.17 4.26
445-482 4.64 4.85 4.84 4.67 5.26 5.57 7.03 7.27 11.06 9.42 8.04 9.92 8.67 6.80 6.37 3.97 4.96 3.51 4.80 4.28
483-513 4.62 4.21 5.52 3.81 5.25 5.27 6.24 6.57 8.22 7.06 7.10 8.33 9.08 6.33 5.17 3.38 4.17 4.80 3.16 4.33
514-526 4.76 4.41 4.92 4.73 4.97 4.79 4.95 7.54 7.78 7.69 6.83 6.96 8.00 6.70 5.55 3.66 4.26 4.28 4.33 2.97

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_NTLS20_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_NTLS20_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_NTLS20_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_NTLS20_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_CHAINC_TLSC2_18_BoBc

Distribution Histogram of TLS Group 19-53
1KP8_CHAINC_TLSC19_53_BoBc

Distribution Histogram of TLS Group 54-78
1KP8_CHAINC_TLSC54_78_BoBc

Distribution Histogram of TLS Group 79-117
1KP8_CHAINC_TLSC79_117_BoBc

Distribution Histogram of TLS Group 118-135
1KP8_CHAINC_TLSC118_135_BoBc

Distribution Histogram of TLS Group 136-151
1KP8_CHAINC_TLSC136_151_BoBc

Distribution Histogram of TLS Group 152-177
1KP8_CHAINC_TLSC152_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 300-348
1KP8_CHAINC_TLSC300_348_BoBc

Distribution Histogram of TLS Group 349-364
1KP8_CHAINC_TLSC349_364_BoBc

Distribution Histogram of TLS Group 365-389
1KP8_CHAINC_TLSC365_389_BoBc

Distribution Histogram of TLS Group 390-408
1KP8_CHAINC_TLSC390_408_BoBc

Distribution Histogram of TLS Group 409-423
1KP8_CHAINC_TLSC409_423_BoBc

Distribution Histogram of TLS Group 424-444
1KP8_CHAINC_TLSC424_444_BoBc

Distribution Histogram of TLS Group 445-482
1KP8_CHAINC_TLSC445_482_BoBc

Distribution Histogram of TLS Group 483-513
1KP8_CHAINC_TLSC483_513_BoBc

Distribution Histogram of TLS Group 514-526
1KP8_CHAINC_TLSC514_526_BoBc
30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1 Released 11 February 2010