# 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 | 1844
intra-residue [i = j] | 468
sequential [| i - j | = 1] | 556
medium range [1 < | i - j | < 5] | 140
long range [| i - j | ≥ 5] | 680
NOE constraints per restrained residue b | 22.5
Hydrogen bond constraints:
Total | 112
long range [| i - j | ≥ 5] | 64
Dihedral-angle constraints: | 172
Total number of restricting constraints b | 2128
Total number of restricting constraints per restrained residue b | 26.0
Restricting long-range constraints per restrained residue b | 9.1
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 25.8
0.2 - 0.5 Å | 45.3
> 0.5 Å | 147.25
RMS of distance violation / constraint | 0.58 Å
Maximum distance violation d | 8.09 Å
Dihedral angle violations / structure
1 - 10 ° | 11.2
> 10 ° | 8.4
RMS of dihedral angle violation / constraint | 5.11 °
Maximum dihedral angle violation d | 44.50 °
RPF scores
Recall | Precision | F-measure | DP-score
0.945 | 0.915 | 0.93 | 0.756
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 4.1 Å | 0.9 Å | 1.1 Å
All heavy atoms | 4.7 Å | 1.4 Å | 1.5 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.44 | N/A | -1.42
Procheck G-factor e (all dihedral angles) | -0.04 | N/A | -0.24
Verify3D | 0.35 | 0.0343 | -1.77
ProsaII (-ve) | 0.32 | 0.0972 | -1.36
MolProbity clashscore | 6.51 | 2.1441 | 0.41
General linear model RMSD prediction | 2.39
Ramachandran Plot Summary from Procheck f
Most favoured regions | 86.3%
Additionally allowed regions | 13.7%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 97%
Allowed regions | 2.9%
Disallowed regions | 0.1%

a Analysed for residues 1 to 174
b There are 82 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: 10A-21A,25A-34A,40A-46A,57A-73A,10B-21B,25B-34B,40B-46B,57B-73B
f Residues selected based on: User defined residues
Selected residue ranges: 8A-21A,25A-34A,40A-46A,57A-73A,8B-21B,25B-34B,40B-47B,57B-73B
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