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FEP simulation results for the HA-nAb binding free-energy change due to the mutation in HA2/CDR-H2
| Mutation | Calculated ΔΔG (kcal/mol) |
|---|---|
| W212A | 4.02 ± 0.34 |
| M54A | 2.13 ± 0.36 |
| M54L | 1.10 ± 0.31 |
| M54E | 10.02 ± 1.11 |
| M54K | 9.29 ± 1.20 |
| F55A | 4.24 ± 0.76 |
| F55E | 13.58 ± 0.55 |
| F55K | 7.66 ± 0.97 |
