26 Mar 2010JobID: TLSMD7763_hYEdDgTOTLSMD Version 1.4.1

4HVP: Chain A Partitioned by 14 TLS Groups


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Analysis of TLS Group 14 Chain Segments (overall rmsd_b=2.24 and residual=0.08)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue1-7762 18.510.671.00 3.80 12.252.77, 0.00, 0.00 18.50.59
green8-13648 13.4 7.961.00 2.64 6.443.58, 0.00, 0.31 13.50.51
magenta14-19644 23.8 6.321.00 3.11 14.346.66, 23.05, 0.00 23.80.74
red20-25647 12.3 6.861.00 2.32 8.326.81, 0.00, 0.00 12.30.51
cyan26-33854 6.9 2.681.00 2.11 6.1 5.32, 0.00, 0.00 6.90.73
yellow34-38542 21.3 9.851.00 4.31 4.474.19, 7.18, 0.00 21.30.60
violet39-45759 24.7 4.401.00 2.29 22.917.62, 0.00, 0.00 24.70.83
purpleblue46-53851 15.0 3.181.00 2.34 13.010.93, 0.00, 0.00 15.00.84
salmon54-58544 15.2 7.881.00 2.58 10.142.47, 3.00, 0.00 15.20.60
lime59-63544 17.2 7.671.00 2.86 13.5 0.00, 36.85, 0.00 17.20.64
slate64-70753 13.5 4.911.00 2.37 11.7 0.00, 21.51, 0.00 13.50.66
bluegreen71-79957 8.4 2.721.00 2.49 8.4 0.00, 0.00, 0.00 8.40.86
hotpink80-911291 6.1 3.411.00 1.94 5.2 2.59, 0.08, 0.00 6.10.62
orange92-99862 12.9 4.341.00 2.43 1.328.83, 0.00, 0.51 12.90.72


Mean BFactor Analysis
4HVP_CHAINA_NTLS14_BMEAN

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



RMSD B Values of Combined TLS Groups
1-78-1314-1920-2526-3334-3839-4546-5354-5859-6364-7071-7980-9192-99
1-7 3.51 5.51 6.12 5.01 5.39 5.52 4.34 4.27 4.32 4.28 4.31 4.50 4.85 4.84
8-13 5.51 2.33 2.74 2.84 2.92 5.32 3.12 3.57 4.01 3.44 3.09 3.86 3.59 2.73
14-19 6.12 2.74 2.15 3.40 4.61 6.53 4.02 3.88 4.97 5.81 3.41 4.47 3.77 2.52
20-25 5.01 2.84 3.40 1.80 2.95 5.20 2.70 2.75 3.35 3.06 2.87 2.95 2.80 2.85
26-33 5.39 2.92 4.61 2.95 1.97 5.12 2.86 2.31 3.60 2.92 2.51 2.45 2.18 2.38
34-38 5.52 5.32 6.53 5.20 5.12 3.41 4.89 4.73 4.65 4.70 5.14 4.34 4.91 4.51
39-45 4.34 3.12 4.02 2.70 2.86 4.89 2.03 2.50 3.62 3.44 2.65 2.99 2.63 2.76
46-53 4.27 3.57 3.88 2.75 2.31 4.73 2.50 2.00 3.21 2.92 2.76 2.38 2.22 2.60
54-58 4.32 4.01 4.97 3.35 3.60 4.65 3.62 3.21 2.42 3.83 3.69 3.42 3.37 3.63
59-63 4.28 3.44 5.81 3.06 2.92 4.70 3.44 2.92 3.83 2.23 2.86 3.44 2.94 3.48
64-70 4.31 3.09 3.41 2.87 2.51 5.14 2.65 2.76 3.69 2.86 2.06 3.04 2.26 3.21
71-79 4.50 3.86 4.47 2.95 2.45 4.34 2.99 2.38 3.42 3.44 3.04 1.71 2.36 2.58
80-91 4.85 3.59 3.77 2.80 2.18 4.91 2.63 2.22 3.37 2.94 2.26 2.36 1.91 2.54
92-99 4.84 2.73 2.52 2.85 2.38 4.51 2.76 2.60 3.63 3.48 3.21 2.58 2.54 1.86

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_CHAINA_NTLS14_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_CHAINA_NTLS14_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_CHAINA_NTLS14_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_CHAINA_NTLS14_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
4HVP_CHAINA_TLSA1_7_BoBc

Distribution Histogram of TLS Group 8-13
4HVP_CHAINA_TLSA8_13_BoBc

Distribution Histogram of TLS Group 14-19
4HVP_CHAINA_TLSA14_19_BoBc

Distribution Histogram of TLS Group 20-25
4HVP_CHAINA_TLSA20_25_BoBc

Distribution Histogram of TLS Group 26-33
4HVP_CHAINA_TLSA26_33_BoBc

Distribution Histogram of TLS Group 34-38
4HVP_CHAINA_TLSA34_38_BoBc

Distribution Histogram of TLS Group 39-45
4HVP_CHAINA_TLSA39_45_BoBc

Distribution Histogram of TLS Group 46-53
4HVP_CHAINA_TLSA46_53_BoBc

Distribution Histogram of TLS Group 54-58
4HVP_CHAINA_TLSA54_58_BoBc

Distribution Histogram of TLS Group 59-63
4HVP_CHAINA_TLSA59_63_BoBc

Distribution Histogram of TLS Group 64-70
4HVP_CHAINA_TLSA64_70_BoBc

Distribution Histogram of TLS Group 71-79
4HVP_CHAINA_TLSA71_79_BoBc

Distribution Histogram of TLS Group 80-91
4HVP_CHAINA_TLSA80_91_BoBc

Distribution Histogram of TLS Group 92-99
4HVP_CHAINA_TLSA92_99_BoBc
26 Mar 2010JobID: TLSMD7763_hYEdDgTOTLSMD Version 1.4.1 Released 11 February 2010