26 Mar 2010JobID: TLSMD7775_MdtkYfhaTLSMD Version 1.4.1

1ABE: Chain A Partitioned by 12 TLS Groups


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Analysis of TLS Group 12 Chain Segments (overall rmsd_b=3.81 and residual=0.71)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue2-2120173 13.5 7.541.00 2.46 7.9 8.63, 0.00, 3.94 13.50.62
green22-3413100 21.010.311.00 4.82 8.938.35, 0.00, 10.73 21.00.63
magenta35-9056399 17.8 7.651.00 4.38 5.8 8.78, 1.18, 4.20 17.80.64
red91-12131234 19.710.261.00 4.54 12.012.35, 0.00, 2.77 19.70.58
cyan122-14726209 20.1 9.941.00 5.24 2.024.91, 0.00, 5.60 20.10.64
yellow148-18841307 18.4 8.331.00 4.60 4.8 0.00, 9.20, 12.39 18.40.68
violet189-197974 19.2 8.001.00 4.12 7.3 0.00, 24.56, 21.32 19.20.64
purpleblue198-27073542 12.5 4.751.00 3.34 7.7 3.27, 0.00, 1.44 12.50.72
salmon271-276645 37.0 8.471.00 3.06 26.257.05, 4.15, 0.00 37.00.77
lime277-29014109 18.2 5.171.00 2.46 9.937.72, 0.62, 0.00 18.20.75
slate291-299982 26.213.691.00 4.26 13.375.45, 9.22, 0.00 26.20.56
bluegreen300-306742 54.715.331.00 3.32 48.338.04, 0.00, 0.00 54.70.73


Mean BFactor Analysis
1ABE_CHAINA_NTLS12_BMEAN

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



RMSD B Values of Combined TLS Groups
2-2122-3435-9091-121122-147148-188189-197198-270271-276277-290291-299300-306
2-21 2.39 4.32 3.95 4.09 4.84 4.92 4.97 3.47 3.59 3.11 4.90 5.58
22-34 4.32 3.47 5.39 5.05 5.58 5.60 4.97 4.45 5.95 5.49 5.88 7.06
35-90 3.95 5.39 4.38 4.66 5.33 5.37 5.29 4.24 4.75 4.58 5.40 5.27
91-121 4.09 5.05 4.66 3.61 5.40 5.70 5.41 4.11 4.43 4.42 5.77 4.37
122-147 4.84 5.58 5.33 5.40 4.82 6.07 6.96 4.76 5.92 5.53 6.19 5.48
148-188 4.92 5.60 5.37 5.70 6.07 4.58 5.26 4.64 5.32 5.39 5.65 5.54
189-197 4.97 4.97 5.29 5.41 6.96 5.26 3.84 4.09 5.31 5.43 6.33 5.09
198-270 3.47 4.45 4.24 4.11 4.76 4.64 4.09 3.30 4.29 3.42 4.95 7.54
271-276 3.59 5.95 4.75 4.43 5.92 5.32 5.31 4.29 2.17 5.17 5.94 4.87
277-290 3.11 5.49 4.58 4.42 5.53 5.39 5.43 3.42 5.17 2.13 5.06 4.46
291-299 4.90 5.88 5.40 5.77 6.19 5.65 6.33 4.95 5.94 5.06 4.16 6.78
300-306 5.58 7.06 5.27 4.37 5.48 5.54 5.09 7.54 4.87 4.46 6.78 2.79

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
1ABE_CHAINA_NTLS12_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
1ABE_CHAINA_NTLS12_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
1ABE_CHAINA_NTLS12_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
1ABE_CHAINA_NTLS12_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 2-21
1ABE_CHAINA_TLSA2_21_BoBc

Distribution Histogram of TLS Group 22-34
1ABE_CHAINA_TLSA22_34_BoBc

Distribution Histogram of TLS Group 35-90
1ABE_CHAINA_TLSA35_90_BoBc

Distribution Histogram of TLS Group 91-121
1ABE_CHAINA_TLSA91_121_BoBc

Distribution Histogram of TLS Group 122-147
1ABE_CHAINA_TLSA122_147_BoBc

Distribution Histogram of TLS Group 148-188
1ABE_CHAINA_TLSA148_188_BoBc

Distribution Histogram of TLS Group 189-197
1ABE_CHAINA_TLSA189_197_BoBc

Distribution Histogram of TLS Group 198-270
1ABE_CHAINA_TLSA198_270_BoBc

Distribution Histogram of TLS Group 271-276
1ABE_CHAINA_TLSA271_276_BoBc

Distribution Histogram of TLS Group 277-290
1ABE_CHAINA_TLSA277_290_BoBc

Distribution Histogram of TLS Group 291-299
1ABE_CHAINA_TLSA291_299_BoBc

Distribution Histogram of TLS Group 300-306
1ABE_CHAINA_TLSA300_306_BoBc
26 Mar 2010JobID: TLSMD7775_MdtkYfhaTLSMD Version 1.4.1 Released 11 February 2010