26 Mar 2010JobID: TLSMD7774_BVFshZTnTLSMD Version 1.4.1

1CTS: Chain A Partitioned by 14 TLS Groups


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Analysis of TLS Group 14 Chain Segments (overall rmsd_b=5.15 and residual=1.83)
Input StructureTLS Predictions
ColorSegmentResiduesAtoms<B>Brmsd<Aniso>RMSD BTr Beval(L) DEG2<B><Aniso>
blue4-110107802 26.8 6.811.00 5.58 18.9 0.00, 1.67, 1.01 26.80.83
green111-14232249 22.2 7.241.00 6.04 15.2 6.35, 0.00, 1.38 22.20.82
magenta143-19048378 22.2 7.351.00 5.35 13.5 3.65, 0.00, 0.00 22.20.76
red191-21525195 22.7 6.661.00 4.32 16.710.05, 0.37, 0.00 22.70.75
cyan216-224972 26.2 8.151.00 4.72 16.732.73, 0.00, 0.00 26.20.73
yellow225-2341086 22.0 7.071.00 5.46 17.7 0.00, 21.34, 0.00 22.00.79
violet235-27945317 19.4 5.891.00 4.90 17.7 0.00, 3.28, 0.00 19.40.83
purpleblue280-30627222 26.8 7.491.00 5.59 18.2 9.91, 2.97, 0.00 26.80.81
salmon307-32317116 27.4 8.051.00 5.32 21.5 8.25, 0.00, 0.00 27.40.75
lime324-36239324 24.4 6.581.00 5.46 21.2 0.00, 5.11, 0.00 24.40.84
slate363-39432250 26.7 7.611.00 5.05 22.7 4.56, 0.41, 0.00 26.70.79
bluegreen395-41521160 19.4 5.901.00 5.16 16.811.84, 0.00, 0.00 19.40.84
hotpink416-424972 23.8 8.711.00 7.02 20.139.84, 0.00, 0.00 23.80.77
orange425-4341069 27.8 5.571.00 4.98 27.8 0.00, 0.00, 0.00 27.80.89


Mean BFactor Analysis
1CTS_CHAINA_NTLS14_BMEAN

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



RMSD B Values of Combined TLS Groups
4-110111-142143-190191-215216-224225-234235-279280-306307-323324-362363-394395-415416-424425-434
4-110 5.57 5.93 5.62 5.55 5.75 5.70 5.53 5.87 5.82 5.74 5.64 5.62 5.90 5.63
111-142 5.93 6.03 5.97 5.70 6.48 6.27 5.61 6.16 6.16 5.95 5.91 5.79 6.75 6.23
143-190 5.62 5.97 5.28 5.37 5.70 5.52 5.40 5.76 5.69 5.54 5.59 5.49 5.98 5.73
191-215 5.55 5.70 5.37 4.26 5.40 5.34 5.26 5.65 5.36 5.25 5.38 4.94 5.69 5.53
216-224 5.75 6.48 5.70 5.40 4.38 5.94 5.66 5.96 5.84 5.82 5.74 5.41 6.03 6.23
225-234 5.70 6.27 5.52 5.34 5.94 3.79 5.60 6.13 6.23 5.80 5.59 5.64 6.78 6.21
235-279 5.53 5.61 5.40 5.26 5.66 5.60 4.88 5.66 5.45 5.61 5.35 5.31 5.67 5.29
280-306 5.87 6.16 5.76 5.65 5.96 6.13 5.66 5.58 5.79 5.88 5.67 5.85 6.58 5.86
307-323 5.82 6.16 5.69 5.36 5.84 6.23 5.45 5.79 3.88 5.65 6.06 5.86 5.90 4.60
324-362 5.74 5.95 5.54 5.25 5.82 5.80 5.61 5.88 5.65 5.35 5.66 5.45 5.99 5.66
363-394 5.64 5.91 5.59 5.38 5.74 5.59 5.35 5.67 6.06 5.66 4.88 5.41 5.98 5.37
395-415 5.62 5.79 5.49 4.94 5.41 5.64 5.31 5.85 5.86 5.45 5.41 4.45 6.03 5.17
416-424 5.90 6.75 5.98 5.69 6.03 6.78 5.67 6.58 5.90 5.99 5.98 6.03 4.81 6.33
425-434 5.63 6.23 5.73 5.53 6.23 6.21 5.29 5.86 4.60 5.66 5.37 5.17 6.33 4.10

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
1CTS_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
1CTS_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
1CTS_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
1CTS_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 4-110
1CTS_CHAINA_TLSA4_110_BoBc

Distribution Histogram of TLS Group 111-142
1CTS_CHAINA_TLSA111_142_BoBc

Distribution Histogram of TLS Group 143-190
1CTS_CHAINA_TLSA143_190_BoBc

Distribution Histogram of TLS Group 191-215
1CTS_CHAINA_TLSA191_215_BoBc

Distribution Histogram of TLS Group 216-224
1CTS_CHAINA_TLSA216_224_BoBc

Distribution Histogram of TLS Group 225-234
1CTS_CHAINA_TLSA225_234_BoBc

Distribution Histogram of TLS Group 235-279
1CTS_CHAINA_TLSA235_279_BoBc

Distribution Histogram of TLS Group 280-306
1CTS_CHAINA_TLSA280_306_BoBc

Distribution Histogram of TLS Group 307-323
1CTS_CHAINA_TLSA307_323_BoBc

Distribution Histogram of TLS Group 324-362
1CTS_CHAINA_TLSA324_362_BoBc

Distribution Histogram of TLS Group 363-394
1CTS_CHAINA_TLSA363_394_BoBc

Distribution Histogram of TLS Group 395-415
1CTS_CHAINA_TLSA395_415_BoBc

Distribution Histogram of TLS Group 416-424
1CTS_CHAINA_TLSA416_424_BoBc

Distribution Histogram of TLS Group 425-434
1CTS_CHAINA_TLSA425_434_BoBc
26 Mar 2010JobID: TLSMD7774_BVFshZTnTLSMD Version 1.4.1 Released 11 February 2010