Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 1226 | ||
| intra-residue [i = j] | 263 | ||
| sequential [| i - j | = 1] | 374 | ||
| medium range [1 < | i - j | < 5] | 324 | ||
| long range [| i - j | ≥ 5] | 265 | ||
| NOE constraints per restrained residue b | 11.2 | ||
| Hydrogen bond constraints: | |||
| Total | 84 | ||
| long range [| i - j | ≥ 5] | 0 | ||
| Dihedral-angle constraints: | 128 | ||
| Total number of restricting constraints b | 1438 | ||
| Total number of restricting constraints per restrained residue b | 13.2 | ||
| Restricting long-range constraints per restrained residue b | 2.4 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 18 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 8.22 | ||
| 0.2 - 0.5 Å | 5.39 | ||
| > 0.5 Å | 2.72 | ||
| RMS of distance violation / constraint | 0.05 Å | ||
| Maximum distance violation d | 2.23 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 1 | ||
| > 10 ° | 0.06 | ||
| RMS of dihedral angle violation / constraint | 0.61 ° | ||
| Maximum dihedral angle violation d | 14.50 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.979718 | 0.899725 | 0.938 | 0.8 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 3.5 Å | 0.8 Å | 0.8 Å |
| All heavy atoms | 3.9 Å | 1.1 Å | 1.1 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | 0.54 | N/A | 2.44 |
| Procheck G-factor e (all dihedral angles) | 0.54 | N/A | 3.19 |
| Verify3D | 0.41 | 0.0426 | -0.80 |
| ProsaII (-ve) | 0.82 | 0.0639 | 0.70 |
| MolProbity clashscore | 5.63 | 2.5012 | 0.56 |
| General linear model RMSD prediction | 0.72 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 96.7% | ||
| Additionally allowed regions | 3.3% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 98.7% | ||
| Allowed regions | 1.2% | ||
| Disallowed regions | 0.1% |