The frustration index was calculated for each contact in the complex using the Frustratometer, as described (22). A contact with an index of ≥0.78 is classified as minimally frustrated, contributing favorably to protein stability and affinity. On the other hand, interactions with a frustration index of ≤−1 are labeled as highly frustrated, and most substitutions at that location would be more favorable. In between these extremes, the interactions are labeled as neutral. Interactions are divided into classes according to this index and color coded in the figures. Considering that the CID/NCBD complexes are charged under the pH conditions used for the experiments, we computed the local frustration patterns using the electrostatics module of the Frustratometers, with an electrostatics k = 4.15 (22), and compared the results with calculations not considering the electrostatics.

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