Data and analysis scripts for: A rare cysteine nucleophile elbow reveals an unusual active-site architecture in bacterial cholinesterase-fold proteins

Supporting data, intermediate results and analysis scripts for a structure-first survey ofthe cholinesterase fold for non-canonical catalytic nucleophiles. Contents: the 1,536-row structural census with its Foldseek hits and alignments; thephylogenetic re-run (16-taxon and 7-taxon alignments, maximum-likelihood trees, thephylum-monophyly constraint and the approximately unbiased test); the PF00135 cysteine-elbowscreen over 14,393 bacterial entries; reference and input coordinates; Poisson-Boltzmannpotentials at three dielectric constants with a 0.15 M NaCl recalculation, single-site pKacycles, PROPKA outputs and the molecular-dynamics ensemble analysis including the per-frameseries and run records; the manuscript figures; and the TDE_0521 transcript calculation. MANIFEST.md describes every folder and lists what is deliberately not included.SHA256SUMS.txt allows the transfer to be verified.