# 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 | 1571
intra-residue [i = j] | 333
sequential [| i - j | = 1] | 481
medium range [1 < | i - j | < 5] | 425
long range [| i - j | ≥ 5] | 332
NOE constraints per restrained residue b | 14.7
Dihedral-angle constraints: | 399
Total number of restricting constraints b | 1970
Total number of restricting constraints per restrained residue b | 18.4
Restricting long-range constraints per restrained residue b | 3.1
Total structures computed | currently unknown
Number of structures used | 18
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 13.17
0.2 - 0.5 Å | 7.78
> 0.5 Å | 3.06
RMS of distance violation / constraint | 0.04 Å
Maximum distance violation d | 1.19 Å
Dihedral angle violations / structure
1 - 10 ° | 1.28
> 10 ° | 1
RMS of dihedral angle violation / constraint | 0.98 °
Maximum dihedral angle violation d | 30.00 °
RPF scores
Recall | Precision | F-measure | DP-score
0.947 | 0.937 | 0.942 | 0.688
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 8.4 Å | 0.7 Å | 0.7 Å
All heavy atoms | 8.6 Å | 1.0 Å | 1.0 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.36 | N/A | 1.73
Procheck G-factor e (all dihedral angles) | 0.34 | N/A | 2.01
Verify3D | 0.34 | 0.0401 | -1.93
ProsaII (-ve) | 0.65 | 0.0754 | 0.00
MolProbity clashscore | 6.72 | 1.7549 | 0.37
General linear model RMSD prediction | 1.40
Ramachandran Plot Summary from Procheck f
Most favoured regions | 92.6%
Additionally allowed regions | 7.4%
Generously allowed regions | 0.1%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 98.3%
Allowed regions | 1.7%
Disallowed regions | 0%

a Analysed for residues 1 to 121
b There are 107 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: 24A-44A,48A-82A,84A-102A,105A-113A
f Residues selected based on: User defined residues
Selected residue ranges: 24A-44A,48A-82A,84A-102A,105A-113A
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