26 Mar 2010JobID: TLSMD7778_dGusjLfPTLSMD Version 1.4.1

1LUG: Chain A Partitioned by 7 TLS Groups


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Analysis of TLS Group 7 Chain Segments (overall rmsd_b=4.65 and residual=0.90)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD Beval(Tr) Beval(L) DEG2<B><Aniso>
blue2-2827232 15.4 8.830.32 4.32 10.9, 4.2, 5.1 7.35, 3.81, 2.60 15.40.33
green29-7345366 13.9 7.460.37 4.56 -3.4, 8.5, 6.9 0.79, 2.02, 3.88 13.90.32
magenta74-80759 23.915.100.34 7.01 24.9, 2.1, 12.542.96, 0.00, 4.98 23.90.26
red81-16383655 10.0 5.530.47 3.97 4.5, 4.9, 6.4 0.78, 1.96, 1.29 10.00.46
cyan164-1741179 20.010.570.28 3.93 18.9, 0.5, 8.019.37, 6.16, 9.51 20.00.21
yellow175-25581679 11.2 6.130.44 3.95 7.5, 5.6, 4.4 1.39, 0.86, 1.08 11.20.43
violet256-260550 19.913.320.32 3.46 12.3, 6.6, 2.430.93, 14.33, 4.46 19.90.23


Mean BFactor Analysis
1LUG_CHAINA_NTLS7_BMEAN

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



RMSD B Values of Combined TLS Groups
2-2829-7374-8081-163164-174175-255256-260
2-28 5.48 5.42 6.07 4.75 5.25 4.77 4.34
29-73 5.42 4.99 5.91 4.18 5.24 4.26 4.89
74-80 6.07 5.91 8.96 4.88 6.30 4.96 7.48
81-163 4.75 4.18 4.88 4.02 4.70 3.88 4.16
164-174 5.25 5.24 6.30 4.70 5.37 4.78 4.71
175-255 4.77 4.26 4.96 3.88 4.78 4.11 4.28
256-260 4.34 4.89 7.48 4.16 4.71 4.28 3.88

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
1LUG_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
1LUG_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
1LUG_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
1LUG_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 2-28
1LUG_CHAINA_TLSA2_28_BoBc

Distribution Histogram of TLS Group 29-73
1LUG_CHAINA_TLSA29_73_BoBc

Distribution Histogram of TLS Group 74-80
1LUG_CHAINA_TLSA74_80_BoBc

Distribution Histogram of TLS Group 81-163
1LUG_CHAINA_TLSA81_163_BoBc

Distribution Histogram of TLS Group 164-174
1LUG_CHAINA_TLSA164_174_BoBc

Distribution Histogram of TLS Group 175-255
1LUG_CHAINA_TLSA175_255_BoBc

Distribution Histogram of TLS Group 256-260
1LUG_CHAINA_TLSA256_260_BoBc
26 Mar 2010JobID: TLSMD7778_dGusjLfPTLSMD Version 1.4.1 Released 11 February 2010