Structural screen of the Protein Data Bank for electrochemical hydrogen evolution in proteins: code, entry lists and per-structure output

Code, entry lists and per-structure output supporting a structural screen of the Protein Data Bank for electrochemical hydrogen evolution in proteins. Three determinants, a charge-accumulation site at a potential within 0.1 V of the H+/H2 couple, a hydrogen-bonded proton pathway connecting bulk solvent to that site, and the presentation of both within electron-tunnelling range of the surface , were applied to 1954 non-redundant Protein Data Bank structures (X-ray diffraction, resolution 2.5 Å or better, one representative per 30 % sequence-identity cluster, sampled with seed 20260817 on 17 August 2026). Nine structures satisfy all three determinants. The same criteria were then applied, without modification of any parameter, to two sets of hydrogenase structures as a pre-registered positive control. The deposit contains the screening code, the exact lists of entries analysed, the per-structure output of every stage, the console log of the positive control and a record of the software environment. Protein structures themselves are not redistributed; they are downloaded from the Protein Data Bank at run time.