# 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 | 1200
intra-residue [i = j] | 221
sequential [| i - j | = 1] | 360
medium range [1 < | i - j | < 5] | 244
long range [| i - j | ≥ 5] | 375
NOE constraints per restrained residue b | 10.5
Hydrogen bond constraints:
Total | 66
long range [| i - j | ≥ 5] | 38
Dihedral-angle constraints: | 108
Total number of restricting constraints b | 1374
Total number of restricting constraints per restrained residue b | 12.1
Restricting long-range constraints per restrained residue b | 3.6
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 4.85
0.2 - 0.5 Å | 1.9
> 0.5 Å | 1
RMS of distance violation / constraint | 0.04 Å
Maximum distance violation d | 2.04 Å
Dihedral angle violations / structure
1 - 10 ° | 0.65
> 10 ° | 0.1
RMS of dihedral angle violation / constraint | 0.61 °
Maximum dihedral angle violation d | 15.00 °
RPF scores
Recall | Precision | F-measure | DP-score
0.981 | 0.858 | 0.916 | 0.923
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.4 Å | 0.9 Å | 0.9 Å
All heavy atoms | 1.8 Å | 1.2 Å | 1.1 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.13 | N/A | 0.83
Procheck G-factor e (all dihedral angles) | 0.29 | N/A | 1.71
Verify3D | 0.41 | 0.0366 | -0.80
ProsaII (-ve) | 0.54 | 0.0530 | -0.45
MolProbity clashscore | 6.53 | 2.0535 | 0.40
General linear model RMSD prediction | 0.77
Ramachandran Plot Summary from Procheck f
Most favoured regions | 97.5%
Additionally allowed regions | 2.5%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.6%
Allowed regions | 0.4%
Disallowed regions | 0%

a Analysed for residues 1 to 116
b There are 114 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-22A,25A-32A,40A-50A,56A-62A,69A-74A,80A-98A,109A-112A
f Residues selected based on: User defined residues
Selected residue ranges: 3A-22A,26A-31A,40A-49A,56A-62A,69A-73A,80A-96A,109A-112A
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