# 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 | 2261
intra-residue [i = j] | 615
sequential [| i - j | = 1] | 620
medium range [1 < | i - j | < 5] | 297
long range [| i - j | ≥ 5] | 729
NOE constraints per restrained residue b | 17.0
Dihedral-angle constraints: | 203
Total number of restricting constraints b | 2464
Total number of restricting constraints per restrained residue b | 18.5
Restricting long-range constraints per restrained residue b | 5.5
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 18.3
0.2 - 0.5 Å | 39.05
> 0.5 Å | 97.9
RMS of distance violation / constraint | 0.49 Å
Maximum distance violation d | 10.34 Å
Dihedral angle violations / structure
1 - 10 ° | 7.3
> 10 ° | 3.6
RMS of dihedral angle violation / constraint | 6.88 °
Maximum dihedral angle violation d | 157.90 °
RPF scores
Recall | Precision | F-measure | DP-score
0.96 | 0.888 | 0.923 | 0.738
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 5.5 Å | 4.7 Å | 4.0 Å
All heavy atoms | 5.8 Å | 4.7 Å | 4.0 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.30 | N/A | -0.87
Procheck G-factor e (all dihedral angles) | 0.03 | N/A | 0.18
Verify3D | 0.37 | 0.0208 | -1.44
ProsaII (-ve) | 0.47 | 0.0462 | -0.74
MolProbity clashscore | 3.95 | 1.2841 | 0.85
General linear model RMSD prediction | 1.99
Ramachandran Plot Summary from Procheck f
Most favoured regions | 88.0%
Additionally allowed regions | 11.9%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 96.9%
Allowed regions | 3.1%
Disallowed regions | 0%

a Analysed for residues 1 to 134
b There are 133 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: 4A-80A,87A-119A,129A-133A
f Residues selected based on: User defined residues
Selected residue ranges: 4A-80A,86A-119A,129A-132A
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