Figure 1. Schematic illustration of the sphere-shaped proximities of the structural descriptor.

Atoms of the 2B4C V3 loop structure are represented by dots, representative atoms by larger dots. The black line connects representative atoms of the adjacent loop residues. Atoms of each residue are colored according to the “Hydrophobicity factor” amino acid index. Spheres are centered at the representative atoms of the loop residues. The spheres for residues 299, 317 and 323 are shown. The physicochemical features of residues within each sphere were averaged and used as a part of the structural descriptor.