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Structural Accuracy of Lys73-Misligated Structures
| Model | RMSDa | Qa | Qcuta | CE scorea |
|---|---|---|---|---|
| Pure-funnel | 6.5 +/− 0.6 | 0.21 +/− 0.01 | 0.36 +/− 0.01 | 2.1 +/− 0.6 |
| Electrostatic / Collapse |
3.2 +/− 0.4 | 0.25 +/− 0.01 | 0.37 +/− 0.02 | 4.4 +/− 0.3 |
| Hydrogen Bonding |
3.5 +/− 0.4 | 0.25 +/− 0.01 | 0.36 +/− 0.01 | 4.2 +/− 0.4 |
The NMR structure of the Lys79Ala Lys73-misligated structure is compared to 30 structures randomly selected from the free energy minima calculated from each simulation.
