26 Mar 2010JobID: TLSMD7769_QGwZqBPaTLSMD Version 1.4.1

1BNC: Chain A Partitioned by 16 TLS Groups


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Analysis of TLS Group 16 Chain Segments (overall rmsd_b=16.72 and residual=19.42)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue1-3838290 33.821.711.0016.31 14.0 0.00, 13.21, 20.45 33.80.63
green39-8850363 37.818.551.0016.61 22.913.46, 0.21, 3.02 37.80.76
magenta89-991184 52.329.551.0019.08 34.5133.89, 0.00, 0.00 52.30.62
red100-12829213 45.125.191.0018.31 21.746.73, 6.30, 0.00 45.10.63
cyan129-14416109 68.329.171.0020.86 66.510.24, 0.00, 0.00 68.30.69
yellow145-16817135 58.527.471.0018.33 30.0 0.00, 21.78, 36.87 58.50.70
violet169-20632253 62.028.951.0021.21-64.941.73, 1.80, 0.00 62.00.68
purpleblue207-25852413 34.719.381.0014.39 19.318.20, 3.47, 0.00 34.70.65
salmon259-28830243 35.720.831.0016.94 15.535.50, 9.84, 0.00 35.70.68
lime289-32032249 29.719.421.0016.78 14.722.10, 0.83, 0.00 29.70.69
slate321-327758 55.127.911.0018.70 26.6118.26, 60.86, 0.00 55.10.63
bluegreen328-333649 41.728.411.0012.00 4.1143.50, 0.00, 44.57 41.70.43
hotpink334-40269543 31.818.441.0016.20 18.5 0.00, 4.97, 8.62 31.80.72
orange403-42018139 36.322.401.0017.96 19.720.10, 0.00, 2.20 36.30.67
yellowgreen421-43818148 38.722.941.0015.33 16.549.03, 0.00, 4.09 38.70.60
blueviolet439-446867 56.729.661.0019.03 17.6112.86, 37.01, 0.00 56.70.63


Mean BFactor Analysis
1BNC_CHAINA_NTLS16_BMEAN

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



RMSD B Values of Combined TLS Groups
1-3839-8889-99100-128129-144145-168169-206207-258259-288289-320321-327328-333334-402403-420421-438439-446
1-38 15.90 16.99 18.63 18.37 19.32 20.20 21.50 16.61 18.43 17.01 18.26 17.36 16.93 18.14 17.70 18.36
39-88 16.99 16.61 18.44 18.08 18.80 19.21 20.54 16.25 17.97 16.92 18.00 17.34 16.78 17.84 17.93 18.47
89-99 18.63 18.44 16.88 19.77 21.57 22.41 22.52 17.24 20.40 19.24 22.31 20.04 17.92 20.26 18.70 21.44
100-128 18.37 18.08 19.77 17.52 20.84 21.86 21.92 17.21 19.36 18.41 18.89 18.34 17.97 19.18 18.98 20.71
129-144 19.32 18.80 21.57 20.84 19.93 20.88 21.44 16.51 18.98 19.04 21.44 20.61 17.51 19.31 18.54 22.35
145-168 20.20 19.21 22.41 21.86 20.88 18.17 21.32 16.88 18.60 19.13 21.45 20.44 18.69 20.18 18.00 21.12
169-206 21.50 20.54 22.52 21.92 21.44 21.32 20.82 18.81 20.70 20.83 22.24 22.29 19.69 21.22 20.78 23.29
207-258 16.61 16.25 17.24 17.21 16.51 16.88 18.81 14.22 16.13 15.94 15.96 15.08 16.59 15.88 15.61 16.27
259-288 18.43 17.97 20.40 19.36 18.98 18.60 20.70 16.13 16.64 17.79 18.16 16.81 17.40 18.90 17.23 19.52
289-320 17.01 16.92 19.24 18.41 19.04 19.13 20.83 15.94 17.79 16.62 18.12 16.82 16.95 18.11 17.86 19.29
321-327 18.26 18.00 22.31 18.89 21.44 21.45 22.24 15.96 18.16 18.12 18.53 19.07 17.35 18.92 17.89 20.61
328-333 17.36 17.34 20.04 18.34 20.61 20.44 22.29 15.08 16.81 16.82 19.07 11.07 17.03 17.54 16.39 18.67
334-402 16.93 16.78 17.92 17.97 17.51 18.69 19.69 16.59 17.40 16.95 17.35 17.03 16.16 17.06 16.99 17.56
403-420 18.14 17.84 20.26 19.18 19.31 20.18 21.22 15.88 18.90 18.11 18.92 17.54 17.06 14.80 17.45 18.99
421-438 17.70 17.93 18.70 18.98 18.54 18.00 20.78 15.61 17.23 17.86 17.89 16.39 16.99 17.45 15.23 18.86
439-446 18.36 18.47 21.44 20.71 22.35 21.12 23.29 16.27 19.52 19.29 20.61 18.67 17.56 18.99 18.86 18.97

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
1BNC_CHAINA_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
1BNC_CHAINA_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
1BNC_CHAINA_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
1BNC_CHAINA_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 1-38
1BNC_CHAINA_TLSA1_38_BoBc

Distribution Histogram of TLS Group 39-88
1BNC_CHAINA_TLSA39_88_BoBc

Distribution Histogram of TLS Group 89-99
1BNC_CHAINA_TLSA89_99_BoBc

Distribution Histogram of TLS Group 100-128
1BNC_CHAINA_TLSA100_128_BoBc

Distribution Histogram of TLS Group 129-144
1BNC_CHAINA_TLSA129_144_BoBc

Distribution Histogram of TLS Group 145-168
1BNC_CHAINA_TLSA145_168_BoBc

Distribution Histogram of TLS Group 169-206
1BNC_CHAINA_TLSA169_206_BoBc

Distribution Histogram of TLS Group 207-258
1BNC_CHAINA_TLSA207_258_BoBc

Distribution Histogram of TLS Group 259-288
1BNC_CHAINA_TLSA259_288_BoBc

Distribution Histogram of TLS Group 289-320
1BNC_CHAINA_TLSA289_320_BoBc

Distribution Histogram of TLS Group 321-327
1BNC_CHAINA_TLSA321_327_BoBc

Distribution Histogram of TLS Group 328-333
1BNC_CHAINA_TLSA328_333_BoBc

Distribution Histogram of TLS Group 334-402
1BNC_CHAINA_TLSA334_402_BoBc

Distribution Histogram of TLS Group 403-420
1BNC_CHAINA_TLSA403_420_BoBc

Distribution Histogram of TLS Group 421-438
1BNC_CHAINA_TLSA421_438_BoBc

Distribution Histogram of TLS Group 439-446
1BNC_CHAINA_TLSA439_446_BoBc
26 Mar 2010JobID: TLSMD7769_QGwZqBPaTLSMD Version 1.4.1 Released 11 February 2010