Protonation states of the ASP 25, 125 dyad

We note the number in parenthesis in Column 2 of Table 2 for A-77003. This is the molecular mechanics energy difference (AMBER [30]) between the protonation state 2 and protonation state 1 complexes for A-77003. The whole 

The calculated change in binding free energy (kcal/mol) due to mutation for the inhibitors Ro31-8959, A-77003, L-735,524, and KNI-272 binding to wild-type HIV-1 protease and its I84V mutant. 

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