# 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 | 1755
intra-residue [i = j] | 455
sequential [| i - j | = 1] | 498
medium range [1 < | i - j | < 5] | 256
long range [| i - j | ≥ 5] | 546
NOE constraints per restrained residue b | 20.6
Dihedral-angle constraints: | 125
Total number of restricting constraints b | 1880
Total number of restricting constraints per restrained residue b | 22.1
Restricting long-range constraints per restrained residue b | 6.4
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 10.6
0.2 - 0.5 Å | 19
> 0.5 Å | 40.95
RMS of distance violation / constraint | 0.34 Å
Maximum distance violation d | 4.83 Å
Dihedral angle violations / structure
1 - 10 ° | 4.65
> 10 ° | 0.85
RMS of dihedral angle violation / constraint | 2.45 °
Maximum dihedral angle violation d | 45.50 °
RPF scores
Recall | Precision | F-measure | DP-score
0.975 | 0.93 | 0.952 | 0.805
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.9 Å | 0.5 Å | 0.5 Å
All heavy atoms | 2.2 Å | 0.9 Å | 0.9 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.29 | N/A | -0.83
Procheck G-factor e (all dihedral angles) | 0.08 | N/A | 0.47
Verify3D | 0.41 | 0.0200 | -0.80
ProsaII (-ve) | 0.65 | 0.0441 | 0.00
MolProbity clashscore | 2.97 | 1.1681 | 1.02
General linear model RMSD prediction | 1.25
Ramachandran Plot Summary from Procheck f
Most favoured regions | 93.1%
Additionally allowed regions | 6.9%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.5%
Allowed regions | 0.5%
Disallowed regions | 0%

a Analysed for residues 1 to 86
b There are 85 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: 8A-83A
f Residues selected based on: User defined residues
Selected residue ranges: 8A-82A
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