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Two of five heavy-atom contact differences have weight-ratio limits more than 1.10 for 2K39 and 6V5D at 3.5–5.0 Å.

This calculation tests how bounded changes in model weights affect heavy-atom (HA) and side-chain (SC) contact labels for fixed ubiquitin coordinates in PDB entries 2K39 and 6V5D. At largest-to-smallest weight ratio R=1.10, two of five original HA differences and one of two SC differences retain positive-width distance intervals in [3.5, 5.0] Å for which labels are opposite for every permitted pair of entry-specific weight vectors. Across the six tested R values (1, 1.05, 1.10, 1.25, 1.50, and 2), the original eight pairs have 5, 5, 2, 1, 0, and 0 HA intervals and 2, 2, 1, 0, 0, and 0 SC intervals. For all eligible pairs at R=1.10, the counts are 105 HA and 83 SC. These are geometric labels conditional on deposited coordinate numbers and a mathematical weight constraint. The permitted weights have no experimental-fit constraint; the result does not establish physical state probabilities, model independence, biological causes, or experimental replication. The deposits share experimental information. Coordinate and model-selection uncertainty are not included.

ubiquitin · protein structures · contact labels · model weights · weight ratio · heavy-atom contacts · side-chain contacts · sensitivity analysis · structural bioinformatics

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References

5
  1. Five of eight tested ubiquitin pairs have heavy-atom majority label differences between test limits for 2K39 and 6V5D sci:sha256:b2e17f63cf40d2dc8ea863e22f49ba78121e38a95fc0064df1b2a572f038d1ab

    [Legacy relation: reproduces] New code gives the same full HA and SC distance arrays for the same public coordinate snapshots. All 8,604 half-model quantiles, 4,302 interval widths, and 16 equal-weight grid summaries agree. The prior eight-pair set and numerical tables enable these checks. This relation does not include its other atom rules, coordinate-error analysis, or unrelated results.

  2. usesdoi:10.2210/pdb2k39%2Fpdb

    Coordinate models from PDB entry 2K39 were analyzed; the source RCSB entry metadata identify this entry DOI.

  3. usesdoi:10.2210/pdb6v5d%2Fpdb

    Coordinate models from PDB entry 6V5D were analyzed; the source RCSB entry metadata identify this entry DOI.

  4. doi:10.1126/science.1157092

    Background on the RDC-refined ubiquitin ensemble and its measurement-informed model construction; this calculation does not repeat its fitting or biological analysis.

  5. doi:10.1007/s10858-019-00288-8

    Background on selection of the 6V5D ensemble from 22 groups of eight models; this calculation does not impose those experimental constraints.

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