07 Nov 2017JobID: TLSMD64076_rZhncoBvTLSMD Version 1.4.0

3QOU: Chain A Partitioned by 7 TLS Groups


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Analysis of TLS Group 7 Chain Segments (overall rmsd_b=9.69 and residual=4.25)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD Beval(Tr) Beval(L) DEG2<B><Aniso>
blue3-8647106.345.830.8225.25 0.0, 0.0, 0.0 0.00, 0.00, 0.00106.30.57
green9-2315119209.138.360.53 1.76 79.6, 129.8, 155.831.20, 11.13, 5.79209.10.50
magenta24-6441335132.841.260.52 4.14 71.8, 87.9, 103.643.08, 10.61, 9.89132.80.49
red65-8218138146.342.200.54 1.37 59.9, 98.9, 117.141.05, 11.66, 13.33146.30.46
cyan83-9917131206.043.760.47 1.40122.4, 107.5, 167.346.89, 16.01, 10.02206.00.44
yellow100-13233272 85.638.540.57 4.38 62.0, 23.9, 41.3 6.58, 3.79, 2.42 85.60.46
violet133-2841521241 34.011.820.63 5.79 30.6, 18.0, 22.9 4.52, 1.60, 0.32 34.00.54


Mean BFactor Analysis
3QOU_CHAINA_NTLS7_BMEAN

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



RMSD B Values of Combined TLS Groups
3-89-2324-6465-8283-99100-132133-284
3-8 26.35 15.48 22.27 22.88 17.73 13.76 9.64
9-23 15.48 11.34 5.51 4.48 4.76 16.76 19.50
24-64 22.27 5.51 11.65 4.32 5.11 24.40 28.29
65-82 22.88 4.48 4.32 12.53 2.75 13.98 13.26
83-99 17.73 4.76 5.11 2.75 12.37 16.78 21.70
100-132 13.76 16.76 24.40 13.98 16.78 8.30 5.78
133-284 9.64 19.50 28.29 13.26 21.70 5.78 6.83

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
3QOU_CHAINA_NTLS7_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
3QOU_CHAINA_NTLS7_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
3QOU_CHAINA_NTLS7_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
3QOU_CHAINA_NTLS7_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 3-8
3QOU_CHAINA_TLSA3_8_BoBc

Distribution Histogram of TLS Group 9-23
3QOU_CHAINA_TLSA9_23_BoBc

Distribution Histogram of TLS Group 24-64
3QOU_CHAINA_TLSA24_64_BoBc

Distribution Histogram of TLS Group 65-82
3QOU_CHAINA_TLSA65_82_BoBc

Distribution Histogram of TLS Group 83-99
3QOU_CHAINA_TLSA83_99_BoBc

Distribution Histogram of TLS Group 100-132
3QOU_CHAINA_TLSA100_132_BoBc

Distribution Histogram of TLS Group 133-284
3QOU_CHAINA_TLSA133_284_BoBc
07 Nov 2017JobID: TLSMD64076_rZhncoBvTLSMD Version 1.4.0 Released 13 May 2011