# 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 | 893
intra-residue [i = j] | 2
sequential [| i - j | = 1] | 129
medium range [1 < | i - j | < 5] | 121
long range [| i - j | ≥ 5] | 641
NOE constraints per restrained residue b | 6.4
Hydrogen bond constraints:
Total | 62
long range [| i - j | ≥ 5] | 62
Dihedral-angle constraints: | 210
Total number of restricting constraints b | 1165
Total number of restricting constraints per restrained residue b | 8.3
Restricting long-range constraints per restrained residue b | 5.0
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 2.1
0.2 - 0.5 Å | 2.05
> 0.5 Å | 0
RMS of distance violation / constraint | 0.02 Å
Maximum distance violation d | 0.48 Å
Dihedral angle violations / structure
1 - 10 ° | 0.05
> 10 ° | 0
RMS of dihedral angle violation / constraint | 0.05 °
Maximum dihedral angle violation d | 1.10 °
RPF scores
Recall | Precision | F-measure | DP-score
0.893796 | 0.883085 | 0.888 | 0.818482
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 0.9 Å | 0.7 Å | 0.7 Å
All heavy atoms | 1.4 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) | -0.67 | N/A | -2.32
Procheck G-factor e (all dihedral angles) | -0.48 | N/A | -2.84
Verify3D | 0.39 | 0.0230 | -1.12
ProsaII (-ve) | 0.27 | 0.0459 | -1.57
MolProbity clashscore | 23.82 | 2.5367 | -2.56
General linear model RMSD prediction | 2.22
Ramachandran Plot Summary from Procheck f
Most favoured regions | 85.5%
Additionally allowed regions | 13.7%
Generously allowed regions | 0.7%
Disallowed regions | 0.1%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 94.7%
Allowed regions | 4.7%
Disallowed regions | 0.6%

a Analysed for residues 1 to 143
b There are 140 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: 4A-16A,19A-30A,33A-67A,70A-139A
f Residues selected based on: User defined residues
Selected residue ranges: 4A-16A,19A-30A,33A-67A,70A-139A
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