Table I. Calculated fitness score, overall RMSD to 1R9O crystal structure and binding site volume of selected ensemble members. The volume of the binding site over the course of the trajectory calculated using POVME(34) (description in Supplementary Information).
| Structure | Fitness Score | RMSD to Crystal | Binding Site Volume |
|---|---|---|---|
| PA 97 | 2.66 | 1.18 | 361 |
| PA 19 | 2.58 | 1.19 | 393 |
| PA 66 | 2.58 | 1.02 | 422 |
| PA 1 | 2.55 | 1.12 | 836 |
| PA 25 | 2.53 | 1.18 | 363 |
| PA 91 | 2.51 | 1.08 | 411 |