# Summary of conformationally-restricting constraints and structure quality factors

Analyses performed for user defined residues.

Summary of conformationally-restricting experimental constraints a
NOE-based distance constraints:
Total | 1540
intra-residue [i = j] | 324
sequential [| i - j | = 1] | 413
medium range [1 < | i - j | < 5] | 321
long range [| i - j | ≥ 5] | 482
NOE constraints per restrained residue b | 19.7
Dihedral-angle constraints: | 231
Total number of restricting constraints b | 1771
Total number of restricting constraints per restrained residue b | 22.7
Restricting long-range constraints per restrained residue b | 6.2
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 19.9
0.2 - 0.5 Å | 38.9
> 0.5 Å | 49.05
RMS of distance violation / constraint | 0.68 Å
Maximum distance violation d | 8.90 Å
Dihedral angle violations / structure
1 - 10 ° | 6.9
> 10 ° | 12.9
RMS of dihedral angle violation / constraint | 13.57 °
Maximum dihedral angle violation d | 139.50 °
RPF scores
Recall | Precision | F-measure | DP-score
0.941 | 0.921 | 0.931 | 0.768
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.6 Å | 0.9 Å | 0.9 Å
All heavy atoms | 1.9 Å | 1.2 Å | 1.2 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.15 | N/A | -0.28
Procheck G-factor e (all dihedral angles) | 0.08 | N/A | 0.47
Verify3D | 0.41 | 0.0244 | -0.80
ProsaII (-ve) | 0.66 | 0.0667 | 0.04
MolProbity clashscore | 13.52 | 3.1460 | -0.79
General linear model RMSD prediction | 1.18
Ramachandran Plot Summary from Procheck f
Most favoured regions | 93.5%
Additionally allowed regions | 6.5%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 98%
Allowed regions | 2%
Disallowed regions | 0%

a Analysed for residues 1 to 78
b There are 78 residues with conformationally restricting constraints
c Calculated for all constraints for the given residues, using sum over r^-6
d Largest constraint violation among all the reported structures
e Residues with sum of phi and psi order parameters > 1.8
Ordered residue ranges: 3A-7A,13A-35A,38A-55A,58A-74A
f Residues selected based on: User defined residues
Selected residue ranges: 3A-7A,13A-34A,38A-55A,58A-74A
g With respect to mean and standard deviation for for a set of 252 X-ray structures < 500 residues, of resolution <= 1.80 Å, R-factor <= 0.25 and R-free <= 0.28; a positive value indicates a 'better' score
Generated using PSVS 1.4