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Supplemental Information

Appendix with collection of tables outlining the detected multi-conformation full-rogue clusters

Notable features include resolutions close to 3Å and R-free > 0.25.

DOI: 10.7287/peerj.preprints.292v3/supp-1

Appendix: absolute probabilistic significance of IF fragment disjointness

Presentation of a probabilistic closed-form equation for selecting only statistically significant signature signals.

DOI: 10.7287/peerj.preprints.292v3/supp-2

Detailed canonical templates by CDR/Length

Canonical templates were derived from the clustering set for every applicable conformational cluster, using the definitions of structurally-determining residues described in Martin & Thornton, (1996).

DOI: 10.7287/peerj.preprints.292v3/supp-3

Individual predictions per CDR

Detailed tables with all predictions for every CDR in the test sets, along with a measure of RMSD distance of the Query conformation from the closest cluster medoid.

DOI: 10.7287/peerj.preprints.292v3/supp-4

Additional Information

Competing Interests

The authors report no competing interests.

Author Contributions

Dimitris Nikoloudis conceived and designed the experiments, performed the experiments, analyzed the data, contributed reagents/materials/analysis tools, wrote the paper, prepared figures and/or tables, reviewed drafts of the paper.

Jim E. Pitts contributed reagents/materials/analysis tools, reviewed drafts of the paper, expert advice, general project supervision.

José W. Saldanha conceived and designed the experiments, analyzed the data, contributed reagents/materials/analysis tools, wrote the paper, reviewed drafts of the paper, expert advice, general project supervision.

Funding

The authors declare no external funding sources.


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