26 Mar 2010JobID: TLSMD7765_TeSfwMfVTLSMD Version 1.4.1

3HVP: Chain A Partitioned by 15 TLS Groups


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Analysis of TLS Group 15 Chain Segments (overall rmsd_b=2.23 and residual=0.08)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue1-6653 17.3 9.681.00 3.77 1.056.93, 0.00, 4.40 17.30.51
green7-12649 15.6 7.471.00 2.00 4.8 0.00, 6.02, 24.34 15.60.56
magenta13-21970 24.6 7.351.00 2.84 7.020.87, 0.00, 7.19 24.60.71
red22-28745 4.9 2.871.00 1.32 -1.0 0.00, 2.34, 5.59 4.90.51
cyan29-36864 14.2 8.231.00 2.73 7.8 0.00, 30.49, 0.00 14.20.47
yellow37-42650 26.0 7.111.00 3.38 16.613.47, 0.00, 0.00 26.00.73
violet43-49749 30.3 5.481.00 2.22 21.5 0.00, 21.66, 10.02 30.30.83
purpleblue50-56751 24.5 8.501.00 2.32 13.221.27, 0.00, 7.31 24.50.65
salmon57-60440 16.1 6.491.00 2.74 14.036.77, 0.00, 0.00 16.10.66
lime61-66648 20.1 8.871.00 3.63 16.0 0.00, 31.89, 0.00 20.10.65
slate67-72642 16.8 7.291.00 2.51 13.8 0.00, 37.30, 0.00 16.80.64
bluegreen73-821065 12.6 4.151.00 2.11 12.6 0.00, 0.00, 0.00 12.60.70
hotpink83-88647 9.5 5.991.00 3.09 5.820.88, 0.00, 0.00 9.50.51
orange89-94644 8.2 4.671.00 2.33 7.5 0.00, 8.32, 0.00 8.20.51
yellowgreen95-99541 8.8 5.731.00 2.25 6.4 0.00, 59.05, 0.00 8.80.42


Mean BFactor Analysis
3HVP_CHAINA_NTLS15_BMEAN

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



RMSD B Values of Combined TLS Groups
1-67-1213-2122-2829-3637-4243-4950-5657-6061-6667-7273-8283-8889-9495-99
1-6 3.35 3.73 3.76 3.44 4.74 4.04 4.28 4.41 4.80 4.22 3.58 4.61 4.35 3.98 3.70
7-12 3.73 1.91 2.84 2.69 3.27 3.07 2.64 3.21 2.62 2.97 2.94 2.99 3.58 2.09 2.36
13-21 3.76 2.84 2.40 3.00 3.56 3.43 2.93 2.91 3.52 3.89 3.62 3.43 3.86 2.98 3.39
22-28 3.44 2.69 3.00 1.09 2.89 2.80 2.58 2.67 2.32 3.26 2.79 1.80 2.62 2.19 2.12
29-36 4.74 3.27 3.56 2.89 2.44 3.15 2.98 2.73 3.05 3.12 4.17 2.70 3.30 2.94 3.25
37-42 4.04 3.07 3.43 2.80 3.15 2.20 3.08 3.23 3.56 3.80 4.15 3.14 3.64 3.10 3.48
43-49 4.28 2.64 2.93 2.58 2.98 3.08 2.03 3.43 3.21 3.49 3.88 3.27 3.36 3.63 4.11
50-56 4.41 3.21 2.91 2.67 2.73 3.23 3.43 2.30 3.00 3.78 2.65 2.92 3.29 2.83 3.93
57-60 4.80 2.62 3.52 2.32 3.05 3.56 3.21 3.00 2.22 3.63 3.38 3.36 3.23 2.53 3.41
61-66 4.22 2.97 3.89 3.26 3.12 3.80 3.49 3.78 3.63 2.62 5.31 3.28 3.63 3.38 3.86
67-72 3.58 2.94 3.62 2.79 4.17 4.15 3.88 2.65 3.38 5.31 2.30 2.92 3.78 3.11 2.75
73-82 4.61 2.99 3.43 1.80 2.70 3.14 3.27 2.92 3.36 3.28 2.92 1.49 2.83 2.72 3.04
83-88 4.35 3.58 3.86 2.62 3.30 3.64 3.36 3.29 3.23 3.63 3.78 2.83 2.93 3.32 3.01
89-94 3.98 2.09 2.98 2.19 2.94 3.10 3.63 2.83 2.53 3.38 3.11 2.72 3.32 1.70 2.80
95-99 3.70 2.36 3.39 2.12 3.25 3.48 4.11 3.93 3.41 3.86 2.75 3.04 3.01 2.80 1.93

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
3HVP_CHAINA_NTLS15_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
3HVP_CHAINA_NTLS15_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
3HVP_CHAINA_NTLS15_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
3HVP_CHAINA_NTLS15_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 1-6
3HVP_CHAINA_TLSA1_6_BoBc

Distribution Histogram of TLS Group 7-12
3HVP_CHAINA_TLSA7_12_BoBc

Distribution Histogram of TLS Group 13-21
3HVP_CHAINA_TLSA13_21_BoBc

Distribution Histogram of TLS Group 22-28
3HVP_CHAINA_TLSA22_28_BoBc

Distribution Histogram of TLS Group 29-36
3HVP_CHAINA_TLSA29_36_BoBc

Distribution Histogram of TLS Group 37-42
3HVP_CHAINA_TLSA37_42_BoBc

Distribution Histogram of TLS Group 43-49
3HVP_CHAINA_TLSA43_49_BoBc

Distribution Histogram of TLS Group 50-56
3HVP_CHAINA_TLSA50_56_BoBc

Distribution Histogram of TLS Group 57-60
3HVP_CHAINA_TLSA57_60_BoBc

Distribution Histogram of TLS Group 61-66
3HVP_CHAINA_TLSA61_66_BoBc

Distribution Histogram of TLS Group 67-72
3HVP_CHAINA_TLSA67_72_BoBc

Distribution Histogram of TLS Group 73-82
3HVP_CHAINA_TLSA73_82_BoBc

Distribution Histogram of TLS Group 83-88
3HVP_CHAINA_TLSA83_88_BoBc

Distribution Histogram of TLS Group 89-94
3HVP_CHAINA_TLSA89_94_BoBc

Distribution Histogram of TLS Group 95-99
3HVP_CHAINA_TLSA95_99_BoBc
26 Mar 2010JobID: TLSMD7765_TeSfwMfVTLSMD Version 1.4.1 Released 11 February 2010