30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1

1KP8: Chain B Partitioned by 20 TLS Groups


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Analysis of TLS Group 20 Chain Segments (overall rmsd_b=3.08 and residual=0.80)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue2-1716115 40.7 6.431.00 4.51 36.8 0.00, 15.44, 0.00 40.70.88
green18-5235255 38.412.091.00 4.67 28.1 8.51, 3.87, 0.00 38.40.73
magenta53-7826199 41.4 8.561.00 3.91 32.220.93, 4.10, 0.00 41.40.82
red79-11032208 36.610.001.00 3.35 25.6 0.00, 4.30, 11.74 36.60.76
cyan111-13020152 34.9 9.511.00 4.63 24.737.29, 7.73, 0.00 34.90.77
yellow131-15020138 53.513.381.00 4.01 47.8 0.00, 0.00, 0.00 53.50.73
violet151-18030212 79.4 8.091.00 3.53 67.412.15, 5.28, 3.50 79.40.89
purpleblue181-20121165104.0 8.131.00 2.77 94.9 0.00, 2.24, 5.41104.00.92
salmon202-22625199133.2 4.071.00 1.59129.8 0.00, 4.05, 0.00133.20.97
lime227-26943316148.4 8.301.00 3.95148.2 0.00, 0.54, 0.00148.40.93
slate270-30940291132.010.781.00 3.27119.0 6.18, 0.00, 0.10132.00.91
bluegreen310-33829217119.612.531.00 2.76107.6 0.00, 3.81, 5.78119.60.89
hotpink339-36123181136.4 4.021.00 1.58134.7 0.00, 7.02, 0.00136.40.96
orange362-37514108115.914.701.00 3.19115.9 0.00, 0.00, 0.00115.90.86
yellowgreen376-40025186 91.814.741.00 3.80 89.1 0.00, 7.51, 0.00 91.80.82
blueviolet401-42424160 41.514.481.00 2.73 30.711.98, 0.00, 4.83 41.50.70
marine425-44723172 31.8 7.141.00 4.24 23.1 0.00, 8.85, 17.76 31.80.82
olive448-49447346 38.6 7.831.00 3.65 26.810.80, 0.00, 5.31 38.60.80
purple495-51723166 32.1 4.891.00 2.65 27.227.07, 1.50, 0.00 32.10.87
teal518-526969 50.917.901.00 3.19 30.6 0.00, 24.64, 22.45 50.90.69


Mean BFactor Analysis
1KP8_CHAINB_NTLS20_BMEAN

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



RMSD B Values of Combined TLS Groups
2-1718-5253-7879-110111-130131-150151-180181-201202-226227-269270-309310-338339-361362-375376-400401-424425-447448-494495-517518-526
2-17 2.70 4.37 4.27 4.47 6.42 5.72 5.41 8.69 9.70 9.17 6.47 7.95 5.70 6.01 6.32 4.60 5.03 4.80 4.32 3.55
18-52 4.37 3.61 4.21 4.06 5.47 5.59 7.18 7.10 13.61 10.58 7.63 8.23 6.14 6.71 8.70 4.60 4.24 4.79 4.18 4.77
53-78 4.27 4.21 3.08 4.83 5.67 5.94 5.92 7.72 14.07 8.73 6.67 8.52 6.19 6.94 8.04 5.61 4.70 4.51 4.76 4.04
79-110 4.47 4.06 4.83 3.12 4.52 4.56 5.56 7.14 12.37 9.29 7.66 10.91 6.66 7.19 7.24 3.73 4.25 4.17 3.41 4.97
111-130 6.42 5.47 5.67 4.52 4.18 5.10 6.41 7.60 8.62 8.18 7.54 8.17 7.79 8.86 6.83 4.99 4.88 5.21 4.35 5.81
131-150 5.72 5.59 5.94 4.56 5.10 3.74 5.49 5.71 7.66 6.25 5.67 5.86 6.40 6.33 5.28 4.71 4.66 5.17 3.96 5.63
151-180 5.41 7.18 5.92 5.56 6.41 5.49 3.53 5.29 9.04 7.51 5.91 6.70 6.27 5.26 5.35 7.12 5.70 6.45 5.57 4.66
181-201 8.69 7.10 7.72 7.14 7.60 5.71 5.29 2.77 5.14 5.33 4.30 3.74 4.97 4.91 5.44 6.30 6.45 6.99 6.59 7.16
202-226 9.70 13.61 14.07 12.37 8.62 7.66 9.04 5.14 1.54 4.20 3.07 4.85 1.75 3.78 7.07 7.83 8.38 11.48 7.80 6.49
227-269 9.17 10.58 8.73 9.29 8.18 6.25 7.51 5.33 4.20 3.16 4.70 5.35 3.51 4.69 5.32 6.29 7.62 10.74 6.75 9.28
270-309 6.47 7.63 6.67 7.66 7.54 5.67 5.91 4.30 3.07 4.70 3.11 3.90 3.71 3.99 5.72 5.84 6.80 8.53 6.24 7.32
310-338 7.95 8.23 8.52 10.91 8.17 5.86 6.70 3.74 4.85 5.35 3.90 2.64 3.27 5.03 5.70 6.95 7.30 10.22 7.94 6.50
339-361 5.70 6.14 6.19 6.66 7.79 6.40 6.27 4.97 1.75 3.51 3.71 3.27 1.45 5.75 7.48 6.97 7.07 7.20 6.75 7.17
362-375 6.01 6.71 6.94 7.19 8.86 6.33 5.26 4.91 3.78 4.69 3.99 5.03 5.75 1.96 5.61 7.44 7.86 6.52 7.21 8.43
376-400 6.32 8.70 8.04 7.24 6.83 5.28 5.35 5.44 7.07 5.32 5.72 5.70 7.48 5.61 3.16 6.22 5.88 7.55 5.08 5.82
401-424 4.60 4.60 5.61 3.73 4.99 4.71 7.12 6.30 7.83 6.29 5.84 6.95 6.97 7.44 6.22 2.58 4.62 4.43 3.74 5.14
425-447 5.03 4.24 4.70 4.25 4.88 4.66 5.70 6.45 8.38 7.62 6.80 7.30 7.07 7.86 5.88 4.62 3.54 5.29 4.28 4.90
448-494 4.80 4.79 4.51 4.17 5.21 5.17 6.45 6.99 11.48 10.74 8.53 10.22 7.20 6.52 7.55 4.43 5.29 3.48 4.31 4.48
495-517 4.32 4.18 4.76 3.41 4.35 3.96 5.57 6.59 7.80 6.75 6.24 7.94 6.75 7.21 5.08 3.74 4.28 4.31 2.45 4.43
518-526 3.55 4.77 4.04 4.97 5.81 5.63 4.66 7.16 6.49 9.28 7.32 6.50 7.17 8.43 5.82 5.14 4.90 4.48 4.43 3.17

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_CHAINB_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_CHAINB_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_CHAINB_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_CHAINB_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 2-17
1KP8_CHAINB_TLSB2_17_BoBc

Distribution Histogram of TLS Group 18-52
1KP8_CHAINB_TLSB18_52_BoBc

Distribution Histogram of TLS Group 53-78
1KP8_CHAINB_TLSB53_78_BoBc

Distribution Histogram of TLS Group 79-110
1KP8_CHAINB_TLSB79_110_BoBc

Distribution Histogram of TLS Group 111-130
1KP8_CHAINB_TLSB111_130_BoBc

Distribution Histogram of TLS Group 131-150
1KP8_CHAINB_TLSB131_150_BoBc

Distribution Histogram of TLS Group 151-180
1KP8_CHAINB_TLSB151_180_BoBc

Distribution Histogram of TLS Group 181-201
1KP8_CHAINB_TLSB181_201_BoBc

Distribution Histogram of TLS Group 202-226
1KP8_CHAINB_TLSB202_226_BoBc

Distribution Histogram of TLS Group 227-269
1KP8_CHAINB_TLSB227_269_BoBc

Distribution Histogram of TLS Group 270-309
1KP8_CHAINB_TLSB270_309_BoBc

Distribution Histogram of TLS Group 310-338
1KP8_CHAINB_TLSB310_338_BoBc

Distribution Histogram of TLS Group 339-361
1KP8_CHAINB_TLSB339_361_BoBc

Distribution Histogram of TLS Group 362-375
1KP8_CHAINB_TLSB362_375_BoBc

Distribution Histogram of TLS Group 376-400
1KP8_CHAINB_TLSB376_400_BoBc

Distribution Histogram of TLS Group 401-424
1KP8_CHAINB_TLSB401_424_BoBc

Distribution Histogram of TLS Group 425-447
1KP8_CHAINB_TLSB425_447_BoBc

Distribution Histogram of TLS Group 448-494
1KP8_CHAINB_TLSB448_494_BoBc

Distribution Histogram of TLS Group 495-517
1KP8_CHAINB_TLSB495_517_BoBc

Distribution Histogram of TLS Group 518-526
1KP8_CHAINB_TLSB518_526_BoBc
30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1 Released 11 February 2010