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Relative Interaction Values for Protonated Amines Compared to 11b.
| Compound | Rel. FE Pred (kcal/mol) | Rel. ΔΔGs (kcal/mol) | Rel. ΔH proteina (kcal/mol) | Rel. ΔH Ser79 +Thr80b (kcal/mol) |
|---|---|---|---|---|
| 10b | −2.0 | −5.0 | 1.7 | 8.4 |
| 9b | −1.6 | −4.5 | −0.3 | 7.5 |
| 11b | 0.0 | 0.0 | 0.0 | 0.0 |
| 10a | 10.7 | 7.7 | 4.5 | 11.5 |
| 11a | 13.2 | 13.3 | 2.5 | 0.0 |
| 9a | 13.9 | 8.2 | 3.9 | 7.6 |
Enthalpic interaction energy between fragment and entire protein.
Enthalpic interaction energy between fragment and Ser79+Thr80 only.
