# 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 | 1362
intra-residue [i = j] | 260
sequential [| i - j | = 1] | 478
medium range [1 < | i - j | < 5] | 144
long range [| i - j | ≥ 5] | 480
NOE constraints per restrained residue b | 9.1
Dihedral-angle constraints: | 656
Total number of restricting constraints b | 2018
Total number of restricting constraints per restrained residue b | 13.5
Restricting long-range constraints per restrained residue b | 3.2
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 8.3
0.2 - 0.5 Å | 2.15
> 0.5 Å | 0
RMS of distance violation / constraint | 0.02 Å
Maximum distance violation d | 0.43 Å
Dihedral angle violations / structure
1 - 10 ° | 22.05
> 10 ° | 0
RMS of dihedral angle violation / constraint | 0.45 °
Maximum dihedral angle violation d | 9.60 °
RPF scores
Recall | Precision | F-measure | DP-score
0.908 | 0.93 | 0.919 | 0.629
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 5.2 Å | 3.0 Å | 3.0 Å
All heavy atoms | 5.9 Å | 3.4 Å | 3.4 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.36 | N/A | -1.10
Procheck G-factor e (all dihedral angles) | -0.47 | N/A | -2.78
Verify3D | 0.18 | 0.0299 | -4.49
ProsaII (-ve) | 0.02 | 0.0442 | -2.61
MolProbity clashscore | 35.10 | 3.8464 | -4.50
General linear model RMSD prediction | 2.73
Ramachandran Plot Summary from Procheck f
Most favoured regions | 93.5%
Additionally allowed regions | 5.0%
Generously allowed regions | 1.5%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 94.9%
Allowed regions | 3.4%
Disallowed regions | 1.6%

a Analysed for residues 1 to 155
b There are 149 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-23A,63A-70A,73A-78A,90A-97A,100A-112A,116A-124A,135A-146A
f Residues selected based on: User defined residues
Selected residue ranges: 4A-23A,63A-70A,73A-78A,90A-97A,100A-112A,116A-124A,135A-146A
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