07 Nov 2017JobID: TLSMD64076_rZhncoBvTLSMD Version 1.4.0

3QOU: Chain A Partitioned by 18 TLS Groups


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Analysis of TLS Group 18 Chain Segments (overall rmsd_b=7.64 and residual=2.64)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD Beval(Tr) Beval(L) DEG2<B><Aniso>
blue3-8647106.345.830.8225.25 0.0, 0.0, 0.0 0.00, 0.00, 0.00106.30.57
green9-181080199.235.600.54 1.40155.8, 126.1, 89.033.77, 13.30, 8.48199.20.51
magenta19-24646220.139.800.51 0.60174.5, 100.8, 123.029.85, 22.64, 11.37220.10.49
red25-3511102 99.518.520.54 3.11 99.1, 76.2, 61.539.54, 12.06, 3.57 99.50.54
cyan36-4914108155.128.420.47 1.48 74.6, 106.1, 126.946.29, 12.11, 9.82155.10.45
yellow50-55647192.620.610.46 0.65180.7, 142.4, 84.740.52, 17.15, 8.49192.60.45
violet56-671294110.620.780.58 1.34100.9, 79.2, 67.649.09, 12.14, 11.54110.60.57
purpleblue68-76969171.742.190.52 0.79 52.8, 112.2, 148.250.54, 18.77, 16.26171.70.47
salmon77-83754121.226.220.55 1.43 73.7, 94.6, 101.561.39, 13.81, 11.34121.20.54
lime84-88541228.647.550.45 0.96-79.2, 106.5, 160.153.89, 7.46, 15.22228.60.46
slate89-991182199.836.850.47 1.34165.0, 127.8, 110.545.41, 14.13, 11.62199.80.44
bluegreen100-108973143.017.160.46 0.93-75.0, 96.4, 116.0 1.58, 3.19, 4.26143.00.46
hotpink109-13022184 65.616.520.61 3.91 37.5, 49.5, 45.610.40, 1.98, 4.86 65.60.55
orange131-17141320 33.210.420.67 3.04 27.8, 18.9, 22.2 5.45, 2.13, 3.82 33.20.58
yellowgreen172-18413123 30.3 9.060.57 3.56 30.4, 18.7, 21.7 2.76, 6.15, 12.49 30.30.53
blueviolet185-21834268 41.914.980.59 5.00 37.7, 18.7, 23.4 6.14, 1.12, 1.46 41.90.50
marine219-25638320 34.411.140.69 3.05 31.1, 23.0, 18.3 9.18, 2.57, 1.77 34.40.57
olive257-28428225 28.3 5.810.59 3.45 30.5, 18.0, 23.4 6.37, 2.26, 0.70 28.30.57


Mean BFactor Analysis
3QOU_CHAINA_NTLS18_BMEAN

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



RMSD B Values of Combined TLS Groups
3-89-1819-2425-3536-4950-5556-6768-7677-8384-8889-99100-108109-130131-171172-184185-218219-256257-284
3-8 26.35 15.66 17.30 19.63 23.12 30.11 23.14 24.57 22.97 18.96 19.22 15.27 15.46 12.15 15.30 11.94 11.19 13.92
9-18 15.66 9.46 1.79 4.23 4.64 2.59 4.00 3.57 3.74 3.26 3.69 10.51 9.29 9.62 12.31 14.06 9.02 7.94
19-24 17.30 1.79 8.90 3.32 2.44 2.76 2.67 2.83 3.06 4.09 3.19 8.35 13.69 12.20 17.38 14.03 9.80 9.18
25-35 19.63 4.23 3.32 6.12 3.39 4.92 4.04 3.04 4.71 5.16 4.41 15.38 9.26 10.72 13.44 13.88 11.12 8.62
36-49 23.12 4.64 2.44 3.39 9.83 1.59 2.00 1.71 1.83 2.02 2.77 10.06 10.67 14.36 8.56 13.57 17.36 18.37
50-55 30.11 2.59 2.76 4.92 1.59 6.44 1.51 1.14 1.70 1.30 1.91 9.61 17.17 11.31 12.37 10.70 9.63 10.90
56-67 23.14 4.00 2.67 4.04 2.00 1.51 5.71 1.61 1.84 1.99 1.77 14.37 12.02 13.43 12.46 16.64 14.31 12.04
68-76 24.57 3.57 2.83 3.04 1.71 1.14 1.61 11.41 1.48 1.27 1.32 13.73 10.34 9.26 8.33 8.80 7.99 10.31
77-83 22.97 3.74 3.06 4.71 1.83 1.70 1.84 1.48 6.79 2.04 2.52 11.83 7.76 9.81 12.30 10.53 7.72 6.67
84-88 18.96 3.26 4.09 5.16 2.02 1.30 1.99 1.27 2.04 9.38 1.41 9.25 11.62 14.72 21.69 13.72 8.52 7.28
89-99 19.22 3.69 3.19 4.41 2.77 1.91 1.77 1.32 2.52 1.41 10.23 16.95 10.29 17.83 15.68 21.48 21.57 19.65
100-108 15.27 10.51 8.35 15.38 10.06 9.61 14.37 13.73 11.83 9.25 16.95 4.44 4.40 3.47 3.86 4.82 4.22 3.67
109-130 15.46 9.29 13.69 9.26 10.67 17.17 12.02 10.34 7.76 11.62 10.29 4.40 6.44 4.15 5.81 5.44 5.04 4.82
131-171 12.15 9.62 12.20 10.72 14.36 11.31 13.43 9.26 9.81 14.72 17.83 3.47 4.15 4.58 4.65 4.87 5.07 4.72
172-184 15.30 12.31 17.38 13.44 8.56 12.37 12.46 8.33 12.30 21.69 15.68 3.86 5.81 4.65 5.37 6.30 5.56 5.20
185-218 11.94 14.06 14.03 13.88 13.57 10.70 16.64 8.80 10.53 13.72 21.48 4.82 5.44 4.87 6.30 6.41 4.56 4.80
219-256 11.19 9.02 9.80 11.12 17.36 9.63 14.31 7.99 7.72 8.52 21.57 4.22 5.04 5.07 5.56 4.56 5.50 3.60
257-284 13.92 7.94 9.18 8.62 18.37 10.90 12.04 10.31 6.67 7.28 19.65 3.67 4.82 4.72 5.20 4.80 3.60 4.48

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
3QOU_CHAINA_NTLS18_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
3QOU_CHAINA_NTLS18_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
3QOU_CHAINA_NTLS18_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
3QOU_CHAINA_NTLS18_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 3-8
3QOU_CHAINA_TLSA3_8_BoBc

Distribution Histogram of TLS Group 9-18
3QOU_CHAINA_TLSA9_18_BoBc

Distribution Histogram of TLS Group 19-24
3QOU_CHAINA_TLSA19_24_BoBc

Distribution Histogram of TLS Group 25-35
3QOU_CHAINA_TLSA25_35_BoBc

Distribution Histogram of TLS Group 36-49
3QOU_CHAINA_TLSA36_49_BoBc

Distribution Histogram of TLS Group 50-55
3QOU_CHAINA_TLSA50_55_BoBc

Distribution Histogram of TLS Group 56-67
3QOU_CHAINA_TLSA56_67_BoBc

Distribution Histogram of TLS Group 68-76
3QOU_CHAINA_TLSA68_76_BoBc

Distribution Histogram of TLS Group 77-83
3QOU_CHAINA_TLSA77_83_BoBc

Distribution Histogram of TLS Group 84-88
3QOU_CHAINA_TLSA84_88_BoBc

Distribution Histogram of TLS Group 89-99
3QOU_CHAINA_TLSA89_99_BoBc

Distribution Histogram of TLS Group 100-108
3QOU_CHAINA_TLSA100_108_BoBc

Distribution Histogram of TLS Group 109-130
3QOU_CHAINA_TLSA109_130_BoBc

Distribution Histogram of TLS Group 131-171
3QOU_CHAINA_TLSA131_171_BoBc

Distribution Histogram of TLS Group 172-184
3QOU_CHAINA_TLSA172_184_BoBc

Distribution Histogram of TLS Group 185-218
3QOU_CHAINA_TLSA185_218_BoBc

Distribution Histogram of TLS Group 219-256
3QOU_CHAINA_TLSA219_256_BoBc

Distribution Histogram of TLS Group 257-284
3QOU_CHAINA_TLSA257_284_BoBc
07 Nov 2017JobID: TLSMD64076_rZhncoBvTLSMD Version 1.4.0 Released 13 May 2011