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Simulation system information
| System Name | Mutation | Number of atoms | Replicas | Simulation time (μs) |
|---|---|---|---|---|
| Apo | WT | 142,640 | 3 | 1.0 |
| R133E | 142,180 | 3 | 1.0 | |
| R133E+K411Q | 143,714 | 3 | 1.0 | |
| R133E+R373K+K411Q | 142,085 | 3 | 1.0 | |
| R133E+K393M+K411Q | 143,777 | 3 | 1.2 | |
| R133E+R373K+K393M+K411Q | 142,219 | 3 | 1.2 | |
| MTX | WT | 143,572 | 5 | 2.0 |
| MTX-LYS | WT | 143,560 | 5 | 1.0 |
| PT523 | WT | 143,245 | 5 | 0.7 |
