Individual skill
structure-analysis
Handles protein structure files and geometric criteria so that residue counts, contacts, hydrogen bonds and interfaces are reproducible, covering PDB versus mmCIF, author versus label chains and numbering, HETATM, water and ligand policy, alternate locations, insertion codes, biological assemblies versus the asymmetric unit, hydrogen-bond distance and angle cutoffs, interface definitions by distance or buried surface area, and the Biopython, MDAnalysis, gemmi, PyMOL and ChimeraX calls that implement them. Use whenever a task reads a structure file and reports anything derived from atom coordinates; use biopython for sequence work and molecular-docking or structure-prediction skills for generating structures.
backend/cli/skills/biology/structure-analysis/SKILL.md
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- Apache-2.0
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# Protein structure analysis
One PDB entry yields different residue counts, interface lists and hydrogen-bond totals
depending on how waters, HETATM records, alternate locations and symmetry copies were
treated. Those choices, and every distance or angle cutoff, are part of the result and are
reported with it.
## Files and identity
1. Prefer PDBx/mmCIF over the legacy PDB format: PDB files break above 99,999 atoms and
62 chains, truncate chain IDs to one character and have no entity concept. Download
`https://files.rcsb.org/download/<id>.cif` or use Biopython
`PDBList().retrieve_pdb_file("1abc", pdir=".", file_format="mmCif")`. Record the entry
id, the model used (NMR ensembles have many; state the index) and the download date.