Scores from ZAFFI (ZF) and Rosetta (Ros), predicted peptide contacts, and measured energies (in kcal/mol) for DMF5 point mutants binding to ELA/HLA-A2 and AAG/HLA-A2.

Scores were produced using fixed backbone and fixed neighboring side chains (ZF, Ros) or minimization of interface backbone and side chains (ZFMin, RosMin) of wild-type and mutant structures. Bold denotes measured ΔΔG better than −0.25 kcal/mol, or prediction score of ≤−0.6 for ZF or Ros, which we found to correspond to −0.25 kcal/mol based on fitting to 26 measured point mutations of the A6 TCR.1Peptide residues within 6.0 Å of the predicted mutant side chain (modeled without minimization).2Additional peptide residue contacts were predicted in the structural model; the two closest are shown.