26 Mar 2010JobID: TLSMD7764_DYslxYNHTLSMD Version 1.4.1

1T3R: Chain A Partitioned by 13 TLS Groups


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Analysis of TLS Group 13 Chain Segments (overall rmsd_b=2.24 and residual=0.08)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD Beval(Tr) Beval(L) DEG2<B><Aniso>
blue1-7758 19.2 3.620.47 1.04 20.4, 9.6, 15.8 6.71, 2.55, 3.55 19.20.48
green8-12540 18.0 4.810.44 1.82 21.2, 9.8, 15.223.11, 1.77, 0.00 18.00.46
magenta13-20869 22.2 3.960.45 2.35 29.8, 14.7, 16.9 0.00, 10.05, 0.00 22.10.50
red21-29971 12.3 4.750.60 1.40 10.6, 7.8, 5.9 5.14, 2.88, 0.00 12.30.57
cyan30-35648 16.1 7.910.58 1.90 13.9, 5.6, 8.930.47, 5.80, 3.38 16.10.46
yellow36-44966 21.8 3.990.55 1.48 13.4, 18.3, 22.310.98, 3.85, 0.00 21.80.60
violet45-561292 14.3 4.560.62 1.36 11.9, 8.9, 10.212.40, 3.97, 2.19 14.30.60
purpleblue57-60440 19.3 5.380.51 1.46 19.8, 9.0, 14.121.84, 7.51, 0.63 19.30.50
salmon61-65540 19.7 5.190.45 1.75 7.8, 12.4, 23.116.50, 1.63, 5.84 19.70.47
lime66-71642 22.9 8.490.53 2.73 8.0, 14.4, 21.7 5.56, 13.65, 23.21 22.90.53
slate72-79852 14.0 1.870.52 1.03 16.9, 8.3, 11.5 9.75, 0.00, 1.60 14.00.54
bluegreen80-9415119 12.3 2.900.63 1.28 10.6, 8.5, 9.2 4.44, 1.77, 1.11 12.30.65
hotpink95-99547 17.1 4.790.51 1.67 8.9, 15.7, 12.819.67, 2.49, 4.47 17.10.49


Mean BFactor Analysis
1T3R_CHAINA_NTLS13_BMEAN

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



RMSD B Values of Combined TLS Groups
1-78-1213-2021-2930-3536-4445-5657-6061-6566-7172-7980-9495-99
1-7 1.58 2.35 2.30 1.75 3.34 1.87 2.04 1.92 1.91 4.22 1.65 1.59 1.59
8-12 2.35 2.30 2.16 1.53 3.56 2.06 2.05 2.45 1.99 4.29 2.27 2.08 2.66
13-20 2.30 2.16 2.40 2.07 3.59 2.22 2.31 2.74 2.23 3.71 2.26 2.03 2.39
21-29 1.75 1.53 2.07 1.68 2.78 1.70 2.07 2.52 1.82 3.65 1.45 1.39 1.87
30-35 3.34 3.56 3.59 2.78 3.17 3.31 3.15 3.73 3.31 3.64 2.79 2.52 3.28
36-44 1.87 2.06 2.22 1.70 3.31 2.06 1.65 2.60 2.23 3.47 1.61 1.63 1.93
45-56 2.04 2.05 2.31 2.07 3.15 1.65 2.15 1.77 2.35 3.85 1.98 2.18 2.08
57-60 1.92 2.45 2.74 2.52 3.73 2.60 1.77 2.52 2.12 2.84 1.81 2.54 1.68
61-65 1.91 1.99 2.23 1.82 3.31 2.23 2.35 2.12 2.23 2.96 1.84 1.60 1.98
66-71 4.22 4.29 3.71 3.65 3.64 3.47 3.85 2.84 2.96 4.38 2.90 3.04 4.04
72-79 1.65 2.27 2.26 1.45 2.79 1.61 1.98 1.81 1.84 2.90 1.19 1.46 1.76
80-94 1.59 2.08 2.03 1.39 2.52 1.63 2.18 2.54 1.60 3.04 1.46 1.37 1.75
95-99 1.59 2.66 2.39 1.87 3.28 1.93 2.08 1.68 1.98 4.04 1.76 1.75 2.04

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
1T3R_CHAINA_NTLS13_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
1T3R_CHAINA_NTLS13_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
1T3R_CHAINA_NTLS13_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
1T3R_CHAINA_NTLS13_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 1-7
1T3R_CHAINA_TLSA1_7_BoBc

Distribution Histogram of TLS Group 8-12
1T3R_CHAINA_TLSA8_12_BoBc

Distribution Histogram of TLS Group 13-20
1T3R_CHAINA_TLSA13_20_BoBc

Distribution Histogram of TLS Group 21-29
1T3R_CHAINA_TLSA21_29_BoBc

Distribution Histogram of TLS Group 30-35
1T3R_CHAINA_TLSA30_35_BoBc

Distribution Histogram of TLS Group 36-44
1T3R_CHAINA_TLSA36_44_BoBc

Distribution Histogram of TLS Group 45-56
1T3R_CHAINA_TLSA45_56_BoBc

Distribution Histogram of TLS Group 57-60
1T3R_CHAINA_TLSA57_60_BoBc

Distribution Histogram of TLS Group 61-65
1T3R_CHAINA_TLSA61_65_BoBc

Distribution Histogram of TLS Group 66-71
1T3R_CHAINA_TLSA66_71_BoBc

Distribution Histogram of TLS Group 72-79
1T3R_CHAINA_TLSA72_79_BoBc

Distribution Histogram of TLS Group 80-94
1T3R_CHAINA_TLSA80_94_BoBc

Distribution Histogram of TLS Group 95-99
1T3R_CHAINA_TLSA95_99_BoBc
26 Mar 2010JobID: TLSMD7764_DYslxYNHTLSMD Version 1.4.1 Released 11 February 2010