TABLE 5.
The contribution of the overall environment to the free energy of the C=O fragment[a].
| Fragment | < ΔU >C=O(np) | < ΔU >C=O(p) | ΔG | 
|---|---|---|---|
| Subtilisin (C=O) | −5.0 | −10.0 | −6.8 | 
| Water (C=O) | −0.4 | −5.8 | −2.18 | 
Energies in kcal/mol. Notation as in Table 4. Here, the reported energies correspond to a change in the residual charges of the indicated system