# 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 | 1499
intra-residue [i = j] | 201
sequential [| i - j | = 1] | 471
medium range [1 < | i - j | < 5] | 175
long range [| i - j | ≥ 5] | 652
NOE constraints per restrained residue b | 13.0
Dihedral-angle constraints: | 0
Total number of restricting constraints b | 1499
Total number of restricting constraints per restrained residue b | 13.0
Restricting long-range constraints per restrained residue b | 5.7
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 0
0.2 - 0.5 Å | 0.05
> 0.5 Å | 0
RMS of distance violation / constraint | 0.00 Å
Maximum distance violation d | 0.47 Å
RPF scores
Recall | Precision | F-measure | DP-score
0.963 | 0.928 | 0.945 | 0.806
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 2.8 Å | 0.7 Å | 0.7 Å
All heavy atoms | 3.1 Å | 1.1 Å | 1.1 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.76 | N/A | -2.68
Procheck G-factor e (all dihedral angles) | -0.43 | N/A | -2.54
Verify3D | 0.37 | 0.0271 | -1.44
ProsaII (-ve) | 0.43 | 0.0579 | -0.91
MolProbity clashscore | 20.09 | 3.5437 | -1.92
General linear model RMSD prediction | 2.12
Ramachandran Plot Summary from Procheck f
Most favoured regions | 83.1%
Additionally allowed regions | 16.9%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 93.8%
Allowed regions | 6%
Disallowed regions | 0.1%

a Analysed for residues 1 to 122
b There are 115 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: 15A-32A,34A-37A,42A-47A,53A-72A,75A-79A,85A-91A,101A-106A,110A-116A
f Residues selected based on: User defined residues
Selected residue ranges: 15A-32A,34A-37A,42A-47A,53A-72A,75A-79A,85A-91A,101A-106A,110A-116A
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