Add ATLAS alanine-substitution structures (atlas_ala)

atlas_ala/atlas_ala_structures.tar.gz

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atlas_ala/content.md

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+# ATLAS alanine-substitution structures (atlas_ala)
+
+199 native TCR-pMHC complexes from the ATLAS affinity database (human MHC class I) plus their
+C-beta pseudo-alanine peptide substitutions -- 378 PDB files, single tar.gz archive.
+
+Used to benchmark structure-based prediction of binding affinity (dG, Kon, Kd, koff) and ddG
+against experimental SPR values.
+
+Provenance: structures are COMPUTED (C-beta substitution on ATLAS native complexes); the affinity
+ground truth is EXPERIMENTAL SPR (ATLAS; Borrman et al. 2017, doi:10.1002/prot.25260).
+Source: aldan3 /projects/structures/article_plots_scripts/atlas_structures_with_ala_peptid/.
+See DATASETS.md in the 2026-tcren2 manuscript repo.