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| Parameters | Initial crystal structure | Final structure after simulation(5 ns) | Difference between initial crystal and final structures | |||
|---|---|---|---|---|---|---|
| TT | SC | TT | SC | TT | SC | |
| Interface area (Å2) | 2691.5 | 3940.3 | 1652.7291 | 2617.3474 | -1039 | -1323 |
| Gap volume (Å3) | 3606 | 3952 | 3363.6 | 4627.1 | -242 | 675 |
| Gap index (Å) | 0.746 | 0.997 | 0.491357207 | 0.565656 | -0.256 | -0.432 |
| Radius of gyration (Å) | 25.52 | 21.59 | 21.25 | 22.91 | -4.27 | 1.32 |
