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Absolute difference in the interaction free energies due to randomly-generated variations in the protein protonation state. Calculations used the protein dielectric constant of two and the Drude force field. Energies are given in kcal·mol−1.
| Protein | Abs. difference | |
|---|---|---|
| Max | Average | |
| 1a2p | 0.15 | 0.0005 |
| 1pga | 0.06 | 0.0006 |
| 1ppf | 0.02 | 0.0004 |
| 2lzt | 0.02 | 0.0001 |
| 2trx | 0.05 | 0.0003 |
| 3bdc | 0.34 | 0.0009 |
| 3rn3 | 0.24 | 0.0003 |
| 4pti | 0.01 | 0.0001 |
