Analyses performed for user defined residues.
| Summary of conformationally-restricting experimental constraints a | |||
| NOE-based distance constraints: | |||
| Total | 2542 | ||
| intra-residue [i = j] | 485 | ||
| sequential [| i - j | = 1] | 722 | ||
| medium range [1 < | i - j | < 5] | 314 | ||
| long range [| i - j | ≥ 5] | 1021 | ||
| NOE constraints per restrained residue b | 23.8 | ||
| Hydrogen bond constraints: | |||
| Total | 56 | ||
| long range [| i - j | ≥ 5] | 41 | ||
| Dihedral-angle constraints: | 94 | ||
| Total number of restricting constraints b | 2692 | ||
| Total number of restricting constraints per restrained residue b | 25.2 | ||
| Restricting long-range constraints per restrained residue b | 9.9 | ||
| Total structures computed | currently unknown | ||
| Number of structures used | 20 | ||
| Residual constraint violations a,c | |||
| Distance violations / structure | |||
| 0.1 - 0.2 Å | 2.3 | ||
| 0.2 - 0.5 Å | 1.15 | ||
| > 0.5 Å | 0 | ||
| RMS of distance violation / constraint | 0.01 Å | ||
| Maximum distance violation d | 0.39 Å | ||
| Dihedral angle violations / structure | |||
| 1 - 10 ° | 1.3 | ||
| > 10 ° | 0.35 | ||
| RMS of dihedral angle violation / constraint | 1.00 ° | ||
| Maximum dihedral angle violation d | 15.10 ° | ||
| RPF scores | |||
| Recall | Precision | F-measure | DP-score |
| 0.979 | 0.956 | 0.967 | 0.905 |
| RMSD Values | |||
| all | orderede | Selectedf | |
| All backbone atoms | 6.9 Å | 1.3 Å | 0.3 Å |
| All heavy atoms | 7.4 Å | 1.4 Å | 0.5 Å |
| Structure Quality Factors - overall statistics | |||
| Mean score | SD | Z-score g | |
| Procheck G-factor e (phi / psi only) | -0.35 | N/A | -1.06 |
| Procheck G-factor e (all dihedral angles) | 0.02 | N/A | 0.12 |
| Verify3D | 0.34 | 0.0231 | -1.93 |
| ProsaII (-ve) | 0.47 | 0.0592 | -0.74 |
| MolProbity clashscore | 4.67 | 1.7332 | 0.72 |
| General linear model RMSD prediction | 1.26 | ||
| Ramachandran Plot Summary from Procheck f | |||
| Most favoured regions | 90.1% | ||
| Additionally allowed regions | 9.9% | ||
| Generously allowed regions | 0.1% | ||
| Disallowed regions | 0.0% | ||
| Ramachandran Plot Statistics from Richardson's lab | |||
| Most favoured regions | 97.5% | ||
| Allowed regions | 2.4% | ||
| Disallowed regions | 0.1% |