# 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 | 2481
intra-residue [i = j] | 559
sequential [| i - j | = 1] | 599
medium range [1 < | i - j | < 5] | 469
long range [| i - j | ≥ 5] | 854
NOE constraints per restrained residue b | 30.6
Hydrogen bond constraints:
Total | 48
long range [| i - j | ≥ 5] | 12
Dihedral-angle constraints: | 84
Total number of restricting constraints b | 2613
Total number of restricting constraints per restrained residue b | 32.3
Restricting long-range constraints per restrained residue b | 10.7
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 24.85
0.2 - 0.5 Å | 59.75
> 0.5 Å | 132.3
RMS of distance violation / constraint | 0.44 Å
Maximum distance violation d | 8.62 Å
Dihedral angle violations / structure
1 - 10 ° | 2.1
> 10 ° | 0.3
RMS of dihedral angle violation / constraint | 1.24 °
Maximum dihedral angle violation d | 28.90 °
RPF scores
Recall | Precision | F-measure | DP-score
0.963 | 0.975 | 0.969 | 0.879
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 4.3 Å | 0.5 Å | 0.5 Å
All heavy atoms | 4.7 Å | 0.9 Å | 0.9 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.07 | N/A | 0.04
Procheck G-factor e (all dihedral angles) | 0.21 | N/A | 1.24
Verify3D | 0.30 | 0.0280 | -2.57
ProsaII (-ve) | 0.59 | 0.0645 | -0.25
MolProbity clashscore | 2.72 | 1.1036 | 1.06
General linear model RMSD prediction | 0.84
Ramachandran Plot Summary from Procheck f
Most favoured regions | 91.8%
Additionally allowed regions | 8.1%
Generously allowed regions | 0.0%
Disallowed regions | 0.1%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.1%
Allowed regions | 0.8%
Disallowed regions | 0.1%

a Analysed for residues 1 to 91
b There are 81 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: 19A-38A,44A-81A
f Residues selected based on: User defined residues
Selected residue ranges: 19A-38A,44A-81A
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