Figure 2.

The effect of alanine mutations, as predicted by computational protocols applied to crystal structures. Shown are results for (A) T60, (B) T65, and (C) T67. Upper panels: results for all interface residues, colored from blue to orange for predicted values in the range of [0.00. 2.00] (values beyond are capped to this scale). Lower panels: results for hotspot residues only, colored orange, yellow and cyan for >1.45;>0.95 and the rest. X: value not calculated. Fx: FoldX (versions 2.5 and 3), Rob and RS: Robetta and Rosetta scripts. Residue coloring: Experimentally tested receptor residues that affect binding are colored in red (weaker effect in orange). Previously known peptide motif residues are highlighted in red, and those identified in the studies that report the target structures are in orange. [Color figure can be viewed at wileyonlinelibrary.com]