Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 1137 | ||
| intra-residue [i = j] | 168 | ||
| sequential [| i - j | = 1] | 337 | ||
| medium range [1 < | i - j | < 5] | 217 | ||
| long range [| i - j | ≥ 5] | 415 | ||
| NOE constraints per restrained residue b | 13.1 | ||
| Hydrogen bond constraints: | |||
| Total | 54 | ||
| long range [| i - j | ≥ 5] | 32 | ||
| Dihedral-angle constraints: | 179 | ||
| Total number of restricting constraints b | 1370 | ||
| Total number of restricting constraints per restrained residue b | 15.7 | ||
| Restricting long-range constraints per restrained residue b | 5.1 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 10 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 12.6 | ||
| 0.2 - 0.5 Å | 20.4 | ||
| > 0.5 Å | 69.8 | ||
| RMS of distance violation / constraint | 1.56 Å | ||
| Maximum distance violation d | 12.43 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 6.4 | ||
| > 10 ° | 6.5 | ||
| RMS of dihedral angle violation / constraint | 3.72 ° | ||
| Maximum dihedral angle violation d | 45.40 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.89 | 0.787 | 0.835 | 0.723 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 2.8 Å | 1.2 Å | 1.2 Å |
| All heavy atoms | 3.6 Å | 1.7 Å | 1.7 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.28 | N/A | -0.79 |
| Procheck G-factor e (all dihedral angles) | 0.07 | N/A | 0.41 |
| Verify3D | 0.35 | 0.0465 | -1.77 |
| ProsaII (-ve) | 0.57 | 0.0499 | -0.33 |
| MolProbity clashscore | 7.45 | 2.6691 | 0.25 |
| General linear model RMSD prediction | 1.58 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 88.8% | ||
| Additionally allowed regions | 9.2% | ||
| Generously allowed regions | 0.6% | ||
| Disallowed regions | 1.5% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 95.9% | ||
| Allowed regions | 3.9% | ||
| Disallowed regions | 0.2% |