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Table 1PVF
| Residue | Metal | Occupancy | B‐factor (env.) | Atom contacts | Valence | nVECSUM | Geometry | gRMSD | Vacancy | |
|---|---|---|---|---|---|---|---|---|---|---|
| A401 | Original | Mg | 1 | 14.6 (16.6) | O6 | 2.1 | 0.071 | Octahedral | 6° | 0 |
| Refined | Mn | 1 | 14.6 (16.6) | O6 | 2.7 | 0.045 | Octahedral | 5.4° | 0 | |
| B401 | Original | Mg | 1 | 16.4 (16.1) | O6 | 1.7 | 0.054 | Octahedral | 6.3° | 0 |
| Refined | Mn | 1 | 16.4 (16.1) | O6 | 2.3 | 0.06 | Octahedral | 6.2° | 0 |
