# 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 | 1.9
0.2 - 0.5 Å | 5.95
> 0.5 Å | 10.85
RMS of distance violation / constraint | 0.21 Å
Maximum distance violation d | 5.77 Å
RPF scores
Recall | Precision | F-measure | DP-score
0.95 | 0.933 | 0.941 | 0.789
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 3.9 Å | 0.8 Å | 0.8 Å
All heavy atoms | 4.2 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) | -0.51 | N/A | -1.69
Procheck G-factor e (all dihedral angles) | -0.07 | N/A | -0.41
Verify3D | 0.40 | 0.0331 | -0.96
ProsaII (-ve) | 0.48 | 0.0596 | -0.70
MolProbity clashscore | 3.53 | 1.4039 | 0.92
General linear model RMSD prediction | 1.89
Ramachandran Plot Summary from Procheck f
Most favoured regions | 88.9%
Additionally allowed regions | 11.1%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 98.8%
Allowed regions | 1.2%
Disallowed regions | 0%

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-57A,60A-73A,75A-79A,85A-91A,100A-106A,108A-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