Root mean square distances (in Å) between predicted mutant residues and those from the crystal structure.

1Modeling protocol used in Rosetta; NoMin denotes packing only the mutant side chain without minimization while MinSC, MinBB, and Min denote minimization of interface side chains, backbone atoms, or both, respectively. NoMinMut utilized the NoMin protocol, starting with coordinates from the mutant YW-ELA/HLA-A2 crystal structure (with mutant side chains removed prior to modeling). For αD26Y, the value in parentheses is the RMSD with water molecules from the YW-ELA/HLA-A2 structure included in the simulation.