# 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 | 793
intra-residue [i = j] | 157
sequential [| i - j | = 1] | 225
medium range [1 < | i - j | < 5] | 75
long range [| i - j | ≥ 5] | 336
NOE constraints per restrained residue b | 9.2
Hydrogen bond constraints:
Total | 48
long range [| i - j | ≥ 5] | 46
Dihedral-angle constraints: | 66
Total number of restricting constraints b | 907
Total number of restricting constraints per restrained residue b | 10.5
Restricting long-range constraints per restrained residue b | 4.4
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 6.7
0.2 - 0.5 Å | 17.05
> 0.5 Å | 32.1
RMS of distance violation / constraint | 0.29 Å
Maximum distance violation d | 6.91 Å
Dihedral angle violations / structure
1 - 10 ° | 1.8
> 10 ° | 1.3
RMS of dihedral angle violation / constraint | 2.44 °
Maximum dihedral angle violation d | 25.30 °
RPF scores
Recall | Precision | F-measure | DP-score
0.949 | 0.863 | 0.904 | 0.832
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 2.2 Å | 0.7 Å | 0.7 Å
All heavy atoms | 2.7 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) | -0.42 | N/A | -1.34
Procheck G-factor e (all dihedral angles) | -0.00 | N/A | -0.00
Verify3D | 0.41 | 0.0286 | -0.80
ProsaII (-ve) | 0.56 | 0.0637 | -0.37
MolProbity clashscore | 2.79 | 1.1506 | 1.05
General linear model RMSD prediction | 1.39
Ramachandran Plot Summary from Procheck f
Most favoured regions | 92.7%
Additionally allowed regions | 7.3%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.4%
Allowed regions | 0.4%
Disallowed regions | 0.2%

a Analysed for residues 1 to 96
b There are 86 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: 9A-17A,24A-42A,45A-55A,59A-72A,75A-91A
f Residues selected based on: User defined residues
Selected residue ranges: 9A-17A,24A-42A,45A-55A,59A-72A,75A-91A
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