# 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 | 3081
intra-residue [i = j] | 557
sequential [| i - j | = 1] | 703
medium range [1 < | i - j | < 5] | 1017
long range [| i - j | ≥ 5] | 804
NOE constraints per restrained residue b | 32.4
Hydrogen bond constraints:
Total | 80
long range [| i - j | ≥ 5] | 0
Dihedral-angle constraints: | 143
Total number of restricting constraints b | 3304
Total number of restricting constraints per restrained residue b | 34.8
Restricting long-range constraints per restrained residue b | 8.5
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 27.55
0.2 - 0.5 Å | 67.05
> 0.5 Å | 178.8
RMS of distance violation / constraint | 0.43 Å
Maximum distance violation d | 5.00 Å
Dihedral angle violations / structure
1 - 10 ° | 9.5
> 10 ° | 2.9
RMS of dihedral angle violation / constraint | 3.90 °
Maximum dihedral angle violation d | 125.60 °
RPF scores
Recall | Precision | F-measure | DP-score
0.921 | 0.975 | 0.948 | 0.821
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.8 Å | 0.6 Å | 0.6 Å
All heavy atoms | 2.3 Å | 0.8 Å | 0.8 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.46 | N/A | 2.12
Procheck G-factor e (all dihedral angles) | 0.50 | N/A | 2.96
Verify3D | 0.38 | 0.0139 | -1.28
ProsaII (-ve) | 0.93 | 0.0375 | 1.16
MolProbity clashscore | 0.78 | 0.6480 | 1.39
General linear model RMSD prediction | 0.60
Ramachandran Plot Summary from Procheck f
Most favoured regions | 92.6%
Additionally allowed regions | 7.3%
Generously allowed regions | 0.1%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99%
Allowed regions | 1%
Disallowed regions | 0%

a Analysed for residues 1 to 99
b There are 95 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: 2A-92A
f Residues selected based on: User defined residues
Selected residue ranges: 2A-92A
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