TABLE 3.
Structural statistics for the family of the 20 lowest energy structures with highest MolProbity scores for KR12 and retro-KR12.
| Parameters1 | KR12 | Retro-KR12 |
| Distance restraints | ||
| Intraresidue, | i-j = 0 | 94 | 98 |
| Sequential, | i-j| = 1 | 81 | 102 |
| Medium range, 1 < | i-j| < 5 | 54 | 107 |
| Long range, | i-j| = 5 | 0 | 4 |
| Hydrogen bond restraints2 | 16 | 16 |
| Total | 245 | 327 |
| Dihedral angle restraints | ||
| Φ | 8 | 6 |
| Ψ | 8 | 6 |
| Total | 16 | 12 |
| Violations from experimental restraints | ||
| Distance constraints (>0.1 Å) | 0 | 0 |
| Dihedral angle constraints (> 5°) | 0 | 0 |
| Stereochemical quality | ||
| Residues in most favored Ramachandran region, % | 95.3 ± 7.2 | 94 ± 6.1 |
| Ramachandran outliers, % | 0 | 0 |
| Unfavorable side chain rotamers, % | 27.2 ± 5.7 | 23.3 ± 9.7 |
| Clashscore, all atoms3 | 9.9 ± 2.5 | 5.83 ± 3.7 |
| Overall Molprobity score4 | 2.79 ± 0.28 | 2.51 ± 0.55 |
| RMS deviations from mean coordinate structure (Å)5 | ||
| Backbone atoms | 0.31 ± 0.12 | 0.2 ± 0.05 |
| All heavy atoms | 1.12 ± 0.18 | 0.92 ± 0.11 |
1Only structurally relevant restrains, as defined by CYANA are included. 2For 8 H-bonds (two restraints were used per hydrogen bond). 3Defined as the number of steric overlaps >0.4Å per thousand atoms. 4According to Molprobity (http://molprobity.biochem.duke.edu) 5atomic r.m.s.d values are for residues 1–12.