30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1

1KP8: Chain B Partitioned by 14 TLS Groups


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Analysis of TLS Group 14 Chain Segments (overall rmsd_b=3.66 and residual=1.13)
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
green18-7255409 39.110.951.00 5.09 30.1 9.11, 1.48, 0.00 39.10.75
magenta73-11038253 38.110.111.00 4.32 29.5 0.00, 3.91, 9.06 38.10.76
red111-15040290 43.814.781.00 5.59 23.619.69, 5.07, 0.00 43.80.68
cyan151-18030212 79.4 8.091.00 3.53 67.412.15, 5.28, 3.50 79.40.89
yellow181-20121165104.0 8.131.00 2.77 94.9 0.00, 2.24, 5.41104.00.92
violet202-22625199133.2 4.071.00 1.59129.8 0.00, 4.05, 0.00133.20.97
purpleblue227-27448352147.6 8.531.00 4.30119.4 1.26, 0.00, 0.00147.60.93
salmon275-35682612128.212.381.00 3.64102.3 4.12, 0.00, 2.02128.20.89
lime357-37519149121.315.401.00 3.86121.3 0.00, 0.00, 0.00121.30.86
slate376-40025186 91.814.741.00 3.80 89.1 0.00, 7.51, 0.00 91.80.82
bluegreen401-44444308 36.512.371.00 3.93 25.114.58, 0.00, 2.54 36.50.72
hotpink445-49450370 38.4 8.121.00 3.90 23.210.41, 0.00, 4.55 38.40.80
orange495-52632235 37.713.571.00 4.70 27.517.49, 0.00, 0.52 37.70.73


Mean BFactor Analysis
1KP8_CHAINB_NTLS14_BMEAN

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



RMSD B Values of Combined TLS Groups
2-1718-7273-110111-150151-180181-201202-226227-274275-356357-375376-400401-444445-494495-526
2-17 2.70 4.73 4.85 6.00 5.41 8.69 9.70 9.10 6.65 6.01 6.32 6.04 4.91 5.27
18-72 4.73 3.87 4.77 6.34 7.56 8.48 16.39 12.37 8.45 7.39 8.45 5.48 5.37 5.65
73-110 4.85 4.77 3.82 5.25 5.63 7.20 13.44 11.04 9.08 7.24 7.16 4.63 4.82 5.70
111-150 6.00 6.34 5.25 5.10 6.22 7.31 8.75 8.20 7.42 8.88 6.94 5.60 6.16 5.48
151-180 5.41 7.56 5.63 6.22 3.53 5.29 9.04 7.37 6.21 6.27 5.35 6.94 6.72 6.24
181-201 8.69 8.48 7.20 7.31 5.29 2.77 5.14 5.30 4.76 5.05 5.44 6.47 7.05 9.60
202-226 9.70 16.39 13.44 8.75 9.04 5.14 1.54 4.39 5.24 4.14 7.07 8.45 11.82 10.37
227-274 9.10 12.37 11.04 8.20 7.37 5.30 4.39 3.51 5.37 4.85 5.25 7.95 10.85 9.79
275-356 6.65 8.45 9.08 7.42 6.21 4.76 5.24 5.37 3.61 5.57 6.17 8.41 9.58 8.90
357-375 6.01 7.39 7.24 8.88 6.27 5.05 4.14 4.85 5.57 2.10 6.85 7.59 8.01 9.39
376-400 6.32 8.45 7.16 6.94 5.35 5.44 7.07 5.25 6.17 6.85 3.16 6.46 7.99 6.57
401-444 6.04 5.48 4.63 5.60 6.94 6.47 8.45 7.95 8.41 7.59 6.46 3.53 5.31 5.77
445-494 4.91 5.37 4.82 6.16 6.72 7.05 11.82 10.85 9.58 8.01 7.99 5.31 3.86 5.12
495-526 5.27 5.65 5.70 5.48 6.24 9.60 10.37 9.79 8.90 9.39 6.57 5.77 5.12 4.43

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_NTLS14_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_NTLS14_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_NTLS14_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_NTLS14_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 18-72
1KP8_CHAINB_TLSB18_72_BoBc

Distribution Histogram of TLS Group 73-110
1KP8_CHAINB_TLSB73_110_BoBc

Distribution Histogram of TLS Group 111-150
1KP8_CHAINB_TLSB111_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 227-274
1KP8_CHAINB_TLSB227_274_BoBc

Distribution Histogram of TLS Group 275-356
1KP8_CHAINB_TLSB275_356_BoBc

Distribution Histogram of TLS Group 357-375
1KP8_CHAINB_TLSB357_375_BoBc

Distribution Histogram of TLS Group 376-400
1KP8_CHAINB_TLSB376_400_BoBc

Distribution Histogram of TLS Group 401-444
1KP8_CHAINB_TLSB401_444_BoBc

Distribution Histogram of TLS Group 445-494
1KP8_CHAINB_TLSB445_494_BoBc

Distribution Histogram of TLS Group 495-526
1KP8_CHAINB_TLSB495_526_BoBc
30 Mar 2010JobID: TLSMD7784_zxWfiZTDTLSMD Version 1.4.1 Released 11 February 2010