Table 3.

Binding Site Residue Binding Energies (BSRBEs) in kcal/mol for the Hydrogen-Bonding Residues of the Avidin and Avidin with Asp 13 Removed Models

Protein Residues	BSRBEvaca	BSRBECPCMb
Avidin
Tyr 33	−18.1	−9.4
Ser 16	−11.3	−3.2
Asn 12	−4.9	−3.1
Asn 118–Asp 13 Pair	−20.5	−9.0
Thr 35	−13.1	−6.0
Avidin with Asp 13 removed
Tyr 33	−15.3	−8.1
Ser 16	−9.8	−2.7
Asn 12	−8.3	−1.4
Asn 118	−5.0	−3.5
Thr 35	−13.5	−6.7

^aMP2/6-31+G(d,p)//B3LYP/6-31+G(d,p).

^bCPCM/HF/6-31+G(d,p) level corrections to MP2 energies using the dielectric of ether (ε = 4.33).