Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 2384 | ||
| intra-residue [i = j] | 570 | ||
| sequential [| i - j | = 1] | 588 | ||
| medium range [1 < | i - j | < 5] | 594 | ||
| long range [| i - j | ≥ 5] | 632 | ||
| NOE constraints per restrained residue b | 23.6 | ||
| Hydrogen bond constraints: | |||
| Total | 228 | ||
| long range [| i - j | ≥ 5] | 40 | ||
| Dihedral-angle constraints: | 336 | ||
| Total number of restricting constraints b | 2948 | ||
| Total number of restricting constraints per restrained residue b | 29.2 | ||
| Restricting long-range constraints per restrained residue b | 6.7 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 18 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 4.67 | ||
| 0.2 - 0.5 Å | 1.56 | ||
| > 0.5 Å | 1 | ||
| RMS of distance violation / constraint | 0.02 Å | ||
| Maximum distance violation d | 1.16 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 0 | ||
| > 10 ° | 0 | ||
| RMS of dihedral angle violation / constraint | 0.00 ° | ||
| Maximum dihedral angle violation d | 0 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.955 | 0.839 | 0.894 | 0.77 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 2.8 Å | 0.7 Å | 0.7 Å |
| All heavy atoms | 3.2 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) | 0.49 | N/A | 2.24 |
| Procheck G-factor e (all dihedral angles) | 0.52 | N/A | 3.08 |
| Verify3D | 0.42 | 0.0229 | -0.64 |
| ProsaII (-ve) | 0.88 | 0.0616 | 0.95 |
| MolProbity clashscore | 4.11 | 1.5413 | 0.82 |
| General linear model RMSD prediction | 1.99 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 99.7% | ||
| Additionally allowed regions | 0.3% | ||
| Generously allowed regions | 0.0% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 99.9% | ||
| Allowed regions | 0.1% | ||
| Disallowed regions | 0% |