<p>Prediction of the pKa values of titratable residues.</p>

Here, we present our calculations of the protonation coordinate i, partial charge, and deprotonated fraction Si of residue i, i = 1 for Asp6, i = 2 for Glu10, i = 3 for Asp11, i = 4 for Glu15, i = 5 for Asp16, and i = 6 for His26. (ZIP)