methionine residue. In addition, the structure displays a large 14.87 A separation between the centroids of the Phe and Tyr aromatic rings. This can be partly attributed to the strongly hydrophilic character of the aromatic and carboxyl (carbonyl) carbons parameters for the JRF ASP set. The values of dihedral angles corresponding to the global minimum energy are given in Table VIII.
The structures were further analyzed by comparing energy evaluations at corresponding global minimum solutions. This information is given in Tables IX and X. In all cases, excluding the SCKS model, the JRF global minimum energy structure provides that most stabilizing values for the hydration energy. However, these stabilizing hydration energies are generally offset by the relatively high value for potential energy at the JRF global minimum conformation (5.06 kcal/mol, obtained by calculating EToT — EHYD from Tables IX and X). In fact, the high potential energy causes the JRF structure to exhibit the highest values for overall energy, excluding the case of the JRF model. only when considering the JRF model do these stabilizing hydration free energies tend to dominate the prediction of the global minimum structure. This is
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