Table 5. Free Energies from OSP, TPF, and their Sum to Yield Final Free Energies of Binding Relative to the Reference State (ΔΔGbind).a.
| mut at 105 |
P1’ = Ile |
P1’ = Pro |
||||
|---|---|---|---|---|---|---|
| mut | OSP | TPF | ΔΔGbind | OSP | TPF | ΔΔGbind |
| Ala | –16.2 | –16.2 | –9.9 | –9.9 | ||
| Arg | –1.9 | 7.8 | 6.0 | –20.0 | 2.2 | –17.8 |
| Asn | –5.1 | –5.3 | –10.4 | –11.8 | –8.0 | –19.8 |
| Asp | –4.2 | 8.9 | 4.8 | 2.7 | –4.5 | –1.8 |
| Cys | –16.3 | 11.0 | –5.4 | 0.6 | –15.9 | –15.3 |
| Gly | –1.8 | –1.8 | 0.1 | 0.1 | ||
| Gln | 6.6 | –3.6 | 3.0 | 14.6 | –5.8 | 8.7 |
| Glu (RDR) | –6.0 | 9.7 | 3.7 | 7.7 | –16.4 | –8.7 |
| Glu (R2R) | –1.2 | 9.7 | 8.5 | 5.6 | –16.4 | –3.1 |
| HisA | –8.8 | 2.6 | –6.2 | –5.1 | 0.9 | –4.2 |
| HisB | –7.0 | –1.0 | –8.0 | –8.4 | 1.7 | –6.7 |
| Ile | –1.2 | –1.2 | 3.0 | 3.0 | ||
| Leu | –7.0 | –7.0 | –1.4 | –1.4 | ||
| Lys | 0.3 | –3.2 | –2.9 | –4.1 | 17.1 | 13.0 |
| Met | 2.4 | –0.2 | 2.3 | –15.2 | –0.1 | –15.4 |
| Phe | 10.2 | –0.3 | 9.9 | –5.1 | 7.4 | 2.2 |
| Ser | –12.6 | –1.1 | –13.7 | 2.8 | 1.4 | 4.2 |
| Thr | –2.6 | –0.9 | –3.5 | 6.2 | –3.4 | 2.9 |
| Trp | –79.2 | 3.4 | –75.8 | –21.7 | 0.4 | –21.3 |
| Tyr | –9.1 | 3.4 | –5.7 | 12.0 | –6.1 | 5.9 |
| Val | –1.2 | –1.2 | –3.1 | –3.1 | ||
| at 171 | P1’ = Ile | P1’ = Pro | ||||
| mut | OSP | TPF | ΔΔGbind | OSP | TPF | ΔΔGbind |
| Ala | –10.6 | –10.6 | 13.8 | 13.8 | ||
| Arg | –2.1 | –1.4 | –3.4 | 4.1 | 3.8 | 7.9 |
| Asn | 4.0 | –1.0 | 3.0 | 1.0 | –0.3 | 0.6 |
| Asp | –12.9 | 6.4 | –6.5 | 2.4 | –3.9 | –1.5 |
| Cys | 2.3 | 3.8 | 6.1 | 4.7 | –1.7 | 3.0 |
| Gly (RDR) | 3.8 | 3.8 | 2.4 | 2.4 | ||
| Gly (R2R) | 0.7 | 0.7 | 2.9 | 2.9 | ||
| Gln | –7.8 | 0.1 | –7.7 | 1.0 | –0.8 | 0.2 |
| Glu | –8.6 | –0.6 | –9.3 | –2.9 | –2.9 | –5.8 |
| HisA | 2.6 | –0.9 | 1.7 | –1.4 | –0.1 | –1.5 |
| HisB | 2.7 | 1.5 | 4.1 | 13.6 | –0.5 | 13.0 |
| Ile | 1.6 | 1.6 | –7.6 | –7.6 | ||
| Leu | 4.0 | 4.0 | –5.4 | –5.4 | ||
| Lys | –2.2 | –1.6 | –3.8 | 10.8 | –2.5 | 8.3 |
| Met | 0.8 | 0.7 | 1.4 | 12.4 | –1.2 | 11.3 |
| Phe | 3.7 | –0.1 | 3.6 | 8.9 | 0.8 | 9.6 |
| Ser | –0.1 | 0.1 | 0.7 | 7.7 | 1.0 | 8.7 |
| Thr | 1.3 | –4.1 | –2.8 | 1.2 | 1.4 | 2.5 |
| Trp | 1.3 | –1.7 | –0.5 | 6.0 | 0.7 | 6.7 |
| Tyr | 17.2 | 0.2 | 17.4 | 4.5 | –1.9 | 2.7 |
| Val | –4.9 | –4.9 | –4.7 | –4.7 | ||
a
All results are reported in kJ/mol for both mutation sites and both P1′ amino acids. HisA: Nδ1–H tautomer; HisB: Nϵ2–H tautomer.