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Binding energies (kcal/mol) of tetramethylammonium to protein aromatic boxes.a
| AChBP | Histone binding Protein | ||
|---|---|---|---|
| Aromatic Box | 28.9 | Aromatic Box | 32.3 |
| Predictedb | 67.7 | Predictedb | 42.7 |
| TrpB | 8.3 | Trp50 | 13.9 |
| TyrC2 | 8.0 | Trp47 | 12.0 |
| TyrC1 | 7.5 | Tyr26 | 9.0 |
| TrpD | 4.8 | ||
| TyrA | 2.3 | ||
| Sum | 30.9 | Sum | 34.9 |
M06/6-31G(d,p) calculations; single-point energies.
Binding energy if all interactions were optimal and independent.
