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Add structure-group conformational comparison - #29

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CedricHermansBIT wants to merge 14 commits into
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feature/group-conformation-comparison
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CedricHermansBIT wants to merge 14 commits into
mainfrom
feature/group-conformation-comparison

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@CedricHermansBIT

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Adds residue-level comparison of biologically defined structure sets such as apo/holo, WT/mutant or experimental/predicted groups.

Highlights:

  • globally sequence-aligns every uploaded structure to one selected reference chain and automatically chooses the best matching protein chain per file;
  • exposes and exports chain-selection quality (identity, reference coverage, candidate coverage and aligned residues);
  • reuses RamplotR's circular ensemble statistics for per-group phi/psi means and SDs;
  • calculates wrapped between-group delta-phi/delta-psi and a transparent combined backbone-displacement effect size for residue navigation;
  • marks low-dispersion >=30-degree shifts only when both groups contain at least two observations and max within-group circular SD is <=15 degrees;
  • tracks modal Rama8000 category changes independently from angular shifts;
  • adds an interactive residue track and detailed table, linked back to the main residue inspector;
  • exports both residue-level results and matched structure/chain metadata;
  • makes no statistical-significance or dynamics claim; thresholds are explicitly navigation aids.

Tests cover chain matching, circular wraparound, group effect calculations and an end-to-end identical-1CRN-vs-1CRN browser comparison that must not invent a shift.

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