Table 4.
MolProbity scores and warnings for H2 CRD structures. The most severe and less severe warnings are evidenced in bold and italic, respectively.
| Initial structure (H2) | Minimized structure (H2_min) | |||
|---|---|---|---|---|
| All-Atom Contacts | Clashscore, all atoms: |
29.11 16th percentile* |
18.69 36th percentile* |
|
| Protein Geometry | Rotamer outliers | 0.88% | 0.88% | Goal: <1% |
| Ramachandran outliers | 0.79% | 0.79% | Goal: <0.2% | |
| Ramachandran favored | 92.86% | 95.24% | Goal: >98% | |
| Cβ deviations >0.25Å | 0 | 1 | Goal: 0 | |
| MolProbity score |
2.40 53rd percentile* |
2.19 65th percentile* |
||
| Residues with bad bonds: | 0.78% | 0.00% | Goal: <1% | |
| Residues with bad angles: | 0.78% | 0.00% | Goal: <0.5% |
*
100th percentile is the best among structures of comparable resolution; 0th percentile is the worst. Clashscore is the number of serious steric overlaps (>0.4 Å) per 1000 atoms.