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Cluspro predictions of A1AT-NE molecular complex binding energy scores.
| # | Receptor-ligand | Cluspro weighted scores | |
|---|---|---|---|
| Center score (K.cal/mol) | Lowest energy (K.cal/mol) | ||
| 1 | A1AT-NE (Wildtype) | −798.7 | −914.9 |
| 2 | A1AT -NE (F76S) | −793.0 | −941.2 |
| 3 | A1AT -NE (S77F) | −798.5 | −944.6 |
| 4 | A1AT -NE (G216C) | −798.1 | −941.5 |
| 5 | A1AT -NE (L278P) | −794.8 | −945.4 |
| 6 | A1AT-NE (E288V) | −792.4 | −941.1 |
| 7 | A1AT-NE (H358R) | −775.0 | −931.6 |
