Table III.
Statistics for the 20 hPar3-PDZ2 Conformers
| Experimental constraints | |
| Distance constraints | |
| Long | 520 |
| Medium [1 < (i − j) ≤ 5] | 178 |
| Sequential [(i − j) = 1] | 296 |
| Intraresidue [i = j] | 351 |
| Total | 1318 |
| Dihedral angle constraints (φ and ψ) | 99 |
| Average atomic R.M.S.D. to the mean structure (Å) | |
| Residues 10-29, 40-98 | |
| Backbone (Cα, C′, N) | 0.47 ± 0.07 |
| Heavy atoms | 0.96 ± 0.06 |
| Deviations from idealized covalent geometry | |
| Bond lengths RMSD (Å) | 0.018 |
| Torsion angle violations RMSD (°) | 1.4 |
| WHATCHECK quality indicators | |
| Z-score | −1.36 ± 0.13 |
| RMS Z-score | |
| Bond lengths | 0.86 ± 0.03 |
| Bond angles | 0.70 ± 0.03 |
| Bumps | 0 ± 0 |
| Lennard-Jones energya (kJ mol−1) | −1850 ± 69 |
| Constraint violations | |
| NOE distance Number > 0.5 Å | 0 ± 0 |
| NOE distance RMSD (Å) | 0.027 ± 0.001 |
| Torsion angle violations Number > 5° | 0 ± 0 |
| Torsion angle violations RMSD (°) | 0.508 ± 0.092 |
| Ramachandran statistics (% of all residues) | |
| Most favored | 80.9 ± 2.9 |
| Additionally allowed | 15.2 ± 2.3 |
| Generously allowed | 1.4 ± 1.3 |
| Disallowed | 2.5 ± 0.9 |
a
Nonbonded energy was calculated in XPLOR-NIH.