Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 1200 | ||
| intra-residue [i = j] | 221 | ||
| sequential [| i - j | = 1] | 360 | ||
| medium range [1 < | i - j | < 5] | 244 | ||
| long range [| i - j | ≥ 5] | 375 | ||
| NOE constraints per restrained residue b | 10.5 | ||
| Hydrogen bond constraints: | |||
| Total | 66 | ||
| long range [| i - j | ≥ 5] | 38 | ||
| Dihedral-angle constraints: | 108 | ||
| Total number of restricting constraints b | 1374 | ||
| Total number of restricting constraints per restrained residue b | 12.1 | ||
| Restricting long-range constraints per restrained residue b | 3.6 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 4.85 | ||
| 0.2 - 0.5 Å | 1.9 | ||
| > 0.5 Å | 1 | ||
| RMS of distance violation / constraint | 0.04 Å | ||
| Maximum distance violation d | 2.04 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 0.65 | ||
| > 10 ° | 0.1 | ||
| RMS of dihedral angle violation / constraint | 0.61 ° | ||
| Maximum dihedral angle violation d | 15.00 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.981 | 0.858 | 0.916 | 0.923 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 1.4 Å | 0.9 Å | 0.9 Å |
| All heavy atoms | 1.8 Å | 1.2 Å | 1.1 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | 0.13 | N/A | 0.83 |
| Procheck G-factor e (all dihedral angles) | 0.29 | N/A | 1.71 |
| Verify3D | 0.41 | 0.0366 | -0.80 |
| ProsaII (-ve) | 0.54 | 0.0530 | -0.45 |
| MolProbity clashscore | 6.53 | 2.0535 | 0.40 |
| General linear model RMSD prediction | 0.77 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 97.5% | ||
| Additionally allowed regions | 2.5% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 99.6% | ||
| Allowed regions | 0.4% | ||
| Disallowed regions | 0% |