26 Mar 2010JobID: TLSMD7763_hYEdDgTOTLSMD Version 1.4.1

4HVP: Chain B Partitioned by 16 TLS Groups


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Analysis of TLS Group 16 Chain Segments (overall rmsd_b=2.25 and residual=0.08)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue1-6653 12.1 7.851.00 2.29 8.938.08, 0.00, 0.00 12.10.46
green7-11542 12.3 7.591.00 4.55 6.421.24, 13.33, 0.00 12.30.56
magenta12-17642 23.8 7.151.00 3.15 -2.424.89, 0.00, 2.87 23.80.72
red18-24756 19.410.671.00 2.19 15.349.44, 0.00, 0.00 19.40.51
cyan25-30640 8.5 4.581.00 2.07 -3.217.13, 1.64, 0.00 8.50.58
yellow31-35540 16.210.871.00 2.74 -9.088.03, 1.89, 0.00 16.20.46
violet36-41644 27.4 4.731.00 2.10 23.723.28, 0.00, 0.00 27.40.85
purpleblue42-47655 18.9 5.281.00 2.44 15.837.68, 0.00, 0.00 18.90.75
salmon48-54743 11.8 3.951.00 3.26 10.9 0.00, 11.38, 0.00 11.80.79
lime55-60656 13.6 7.831.00 3.18 6.132.40, 6.13, 0.00 13.60.53
slate61-65540 21.8 4.081.00 1.97 19.038.64, 2.72, 0.00 21.80.84
bluegreen66-74961 16.5 5.301.00 2.75 12.8 0.00, 20.45, 0.00 16.50.74
hotpink75-80640 11.7 4.201.00 1.55 9.7 0.00, 13.82, 0.00 11.70.64
orange81-86642 11.1 5.691.00 2.10 5.316.54, 0.00, 1.85 11.10.58
yellowgreen87-93759 8.9 3.701.00 2.25 -6.314.62, 0.00, 0.95 8.90.65
blueviolet94-99645 12.3 4.431.00 2.28 8.540.58, 0.00, 0.00 12.30.70


Mean BFactor Analysis
4HVP_CHAINB_NTLS16_BMEAN

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



RMSD B Values of Combined TLS Groups
1-67-1112-1718-2425-3031-3536-4142-4748-5455-6061-6566-7475-8081-8687-9394-99
1-6 2.01 4.00 3.39 3.47 2.72 4.99 3.26 2.80 3.05 3.42 2.38 3.21 3.60 2.69 2.52 2.64
7-11 4.00 3.56 4.03 3.52 4.01 5.93 4.21 4.05 4.51 4.03 4.20 4.65 4.40 3.88 3.96 4.89
12-17 3.39 4.03 2.43 3.17 2.96 4.85 3.37 3.06 3.38 4.41 3.32 3.75 2.86 2.99 3.51 3.18
18-24 3.47 3.52 3.17 1.83 3.01 5.05 3.63 3.22 3.71 4.27 3.11 4.10 3.76 2.81 3.00 3.39
25-30 2.72 4.01 2.96 3.01 2.02 3.73 2.38 3.07 3.15 3.51 2.35 3.11 2.73 2.11 2.29 2.83
31-35 4.99 5.93 4.85 5.05 3.73 2.49 3.95 4.51 4.58 4.14 4.52 4.26 4.18 4.45 3.46 3.78
36-41 3.26 4.21 3.37 3.63 2.38 3.95 1.89 3.17 3.51 3.38 2.61 3.13 2.59 2.66 2.60 2.85
42-47 2.80 4.05 3.06 3.22 3.07 4.51 3.17 2.05 3.24 3.60 2.72 3.52 3.21 2.89 3.43 3.41
48-54 3.05 4.51 3.38 3.71 3.15 4.58 3.51 3.24 2.48 3.88 2.96 3.23 2.49 2.71 2.81 3.21
55-60 3.42 4.03 4.41 4.27 3.51 4.14 3.38 3.60 3.88 3.15 3.79 3.99 3.01 3.24 3.09 3.47
61-65 2.38 4.20 3.32 3.11 2.35 4.52 2.61 2.72 2.96 3.79 1.65 3.21 2.33 2.59 2.68 3.14
66-74 3.21 4.65 3.75 4.10 3.11 4.26 3.13 3.52 3.23 3.99 3.21 2.24 2.66 3.22 3.07 3.44
75-80 3.60 4.40 2.86 3.76 2.73 4.18 2.59 3.21 2.49 3.01 2.33 2.66 1.43 2.47 3.37 3.24
81-86 2.69 3.88 2.99 2.81 2.11 4.45 2.66 2.89 2.71 3.24 2.59 3.22 2.47 1.61 2.31 3.23
87-93 2.52 3.96 3.51 3.00 2.29 3.46 2.60 3.43 2.81 3.09 2.68 3.07 3.37 2.31 2.24 3.13
94-99 2.64 4.89 3.18 3.39 2.83 3.78 2.85 3.41 3.21 3.47 3.14 3.44 3.24 3.23 3.13 2.18

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
4HVP_CHAINB_NTLS16_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
4HVP_CHAINB_NTLS16_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
4HVP_CHAINB_NTLS16_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
4HVP_CHAINB_NTLS16_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
4HVP_CHAINB_TLSB1_6_BoBc

Distribution Histogram of TLS Group 7-11
4HVP_CHAINB_TLSB7_11_BoBc

Distribution Histogram of TLS Group 12-17
4HVP_CHAINB_TLSB12_17_BoBc

Distribution Histogram of TLS Group 18-24
4HVP_CHAINB_TLSB18_24_BoBc

Distribution Histogram of TLS Group 25-30
4HVP_CHAINB_TLSB25_30_BoBc

Distribution Histogram of TLS Group 31-35
4HVP_CHAINB_TLSB31_35_BoBc

Distribution Histogram of TLS Group 36-41
4HVP_CHAINB_TLSB36_41_BoBc

Distribution Histogram of TLS Group 42-47
4HVP_CHAINB_TLSB42_47_BoBc

Distribution Histogram of TLS Group 48-54
4HVP_CHAINB_TLSB48_54_BoBc

Distribution Histogram of TLS Group 55-60
4HVP_CHAINB_TLSB55_60_BoBc

Distribution Histogram of TLS Group 61-65
4HVP_CHAINB_TLSB61_65_BoBc

Distribution Histogram of TLS Group 66-74
4HVP_CHAINB_TLSB66_74_BoBc

Distribution Histogram of TLS Group 75-80
4HVP_CHAINB_TLSB75_80_BoBc

Distribution Histogram of TLS Group 81-86
4HVP_CHAINB_TLSB81_86_BoBc

Distribution Histogram of TLS Group 87-93
4HVP_CHAINB_TLSB87_93_BoBc

Distribution Histogram of TLS Group 94-99
4HVP_CHAINB_TLSB94_99_BoBc
26 Mar 2010JobID: TLSMD7763_hYEdDgTOTLSMD Version 1.4.1 Released 11 February 2010