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Average potential energy, kinetic energy, total energy and temperature calculated from dynamic simulations
| Polypeptide variant | Average potential (kcal) | Average kinetic energy (kcal) | Average total energy (kcal) | Average temperature (°C) |
| T99 | -5021.8 | 97.1 | -4924.7 | 293.4 |
| A99 | -5007.3 | 93.7 | -4913.6 | 293.7 |
| I99 | -4997.8 | 101.4 | -4896.4 | 293.3 |
