Table 1.
Structural Statistics for the 20 Lowest Energy Structures of ChCh107
| NMR Restraints for AMBER | |
| Total restraints | 2483 |
| NOE distance restraints | 2351 |
| Intra-residue | 429 |
| Sequential | 550 |
| Medium range | 813 |
| Long range | 1344 |
| Hydrogen Bonds | 0 |
| Zinc ligand bonds | 12 |
| Dihedral angle restraints | 132 |
| φ | 31 |
| Ψ | 30 |
| χ1 | 71 |
| AMBER Energies and Violations | |
| Mean AMBER energy (kcal/mol) | -4974 |
| Mean number of NOE violations > 0.1 Å | 3.55 |
| Maximum NOE violation (Å) | 0.15 |
| Maximum torsion angle violation (°) | 0.84 |
| Mean restraint violation energy (kcal/mol) | 21.6 |
| Average deviation from idealized bond lengths (Å) | 0.01 |
| Average deviation from idealized bond angles (°) | 3.1 |
| Average RMSD from Lowest Energy Structure (Å) | |
| ChCh107 (2-99) backbone atoms | 0.14 ± 0.05 |
| ChCh107 (2-99) all heavy atoms | 0.73 ± 0.07 |
| Ramachandran Statistics | |
| Residues in most favored regions | 76.2% |
| Residues in additionally allowed regions | 21.5% |
| Residues in generously allowed regions | 0.9% |
| Residues in disallowed regions | 1.4% |