. Author manuscript; available in PMC: 2008 Aug 15.

Published in final edited form as: Biochemistry. 2006 Oct 17;45(41):12547–12559. doi: 10.1021/bi060857u

Table 2.

Top candidates from single site design^a

	Best ΔΔG^bind			Best Sp^max			Best Sp^min
Site	ΔΔG^bind	Sp^max	Sp^min	ΔΔG^bind	Sp^max	Sp^min	ΔΔG^bind	Sp^max	Sp^min
2	+3.1	+1.5	+1.4	+3.1	+1.5	+1.4	+4.4	+2.8	+0.7
4	+0.1	+0.7	−1.9	+0.4	−1.8	−1.9	+8.2	+6.3	−2.6
5	+6.0	+1.8	−3.7	+8.1	+1.2	−1.4	+7.1	+2.9	−6.0
6	+4.0	+1.5	−1.9	+7.9	−0.1	−0.7	+5.8	+3.4	−2.8
11	−2.2	−0.5	−1.7	−2.2	−0.5	−1.7	−1.0	+0.7	−1.7
16	+1.9	+1.7	−0.9	+4.9	−3.0	−3.1	+3.5	−2.7	−4.3
17	−8.3	−0.6	−7.5	−2.0	−0.8	−1.2	−5.3	+2.4	−8.3
19	−2.2	XX	XX	−2.2	XX	XX	−2.2	XX	XX

Stable complexes obtained from searching the sequence variants at each site were evaluated for affinity relative to WT (ΔΔGbind), affinity relative to the best binding decoy (Sp^max), and affinity relative to the worst binding decoy (Sp^min). Each value is displayed for the top candidate sequence for each measure. “XX” values indicate that the decoy complex was not found in the search procedure; for rankings on these values, the highest affinity mutant of the set was selected. All values in kcal/mol.