# 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 | 0.65
0.2 - 0.5 Å | 0
> 0.5 Å | 0
RMS of distance violation / constraint | 0.00 Å
Maximum distance violation d | 0.13 Å
Dihedral angle violations / structure
1 - 10 ° | 0.1
> 10 ° | 0
RMS of dihedral angle violation / constraint | 0.05 °
Maximum dihedral angle violation d | 1.40 °
RPF scores
Recall | Precision | F-measure | DP-score
0.963 | 0.911 | 0.936 | 0.791
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.3 Å | 0.4 Å | 0.4 Å
All heavy atoms | 1.6 Å | 0.7 Å | 0.7 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.38 | N/A | -1.18
Procheck G-factor e (all dihedral angles) | -0.71 | N/A | -4.20
Verify3D | 0.38 | 0.0325 | -1.28
ProsaII (-ve) | 0.55 | 0.0552 | -0.41
MolProbity clashscore | 49.04 | 5.9118 | -6.89
General linear model RMSD prediction | 1.42
Ramachandran Plot Summary from Procheck f
Most favoured regions | 87.4%
Additionally allowed regions | 12.6%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 92.8%
Allowed regions | 6.2%
Disallowed regions | 1%

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-34A,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