Figure 5:

The profiles of probabilities for all 28 combinations of interfacial residue pairs from the compartments “PH”, “”MG”, “MH”, and “PG” are shown in (a), (b), (c) and (d), respectively. The combinations between all 7 coarse-grained groups of amino acids are indexed along the x-axis. The relations between the 20 amino acids and the 7 coarse-grained groups that they belong to are listed on the right-hand side. The black squares and red circles indicate the probabilities of interfacial residue pairs averaged over all TCR-pMHC complexes in the classes which affinities are higher and lower than the threshold (−6.45 kcal/mol), respectively. Finally, the blue triangles correspond to the differences of probability between these two classes for a specific combination of residue pairs.