# 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 | 793
intra-residue [i = j] | 157
sequential [| i - j | = 1] | 225
medium range [1 < | i - j | < 5] | 75
long range [| i - j | ≥ 5] | 336
NOE constraints per restrained residue b | 9.2
Hydrogen bond constraints:
Total | 48
long range [| i - j | ≥ 5] | 46
Dihedral-angle constraints: | 66
Total number of restricting constraints b | 907
Total number of restricting constraints per restrained residue b | 10.5
Restricting long-range constraints per restrained residue b | 4.4
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 0.4
0.2 - 0.5 Å | 0
> 0.5 Å | 0
RMS of distance violation / constraint | 0.01 Å
Maximum distance violation d | 0.12 Å
Dihedral angle violations / structure
1 - 10 ° | 0
> 10 ° | 0
RMS of dihedral angle violation / constraint | 0.03 °
Maximum dihedral angle violation d | 0.50 °
RPF scores
Recall | Precision | F-measure | DP-score
0.955 | 0.864 | 0.907 | 0.834
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 2.0 Å | 0.6 Å | 0.6 Å
All heavy atoms | 2.4 Å | 1.1 Å | 1.1 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.69 | N/A | -2.40
Procheck G-factor e (all dihedral angles) | -0.41 | N/A | -2.42
Verify3D | 0.38 | 0.0283 | -1.28
ProsaII (-ve) | 0.45 | 0.0553 | -0.83
MolProbity clashscore | 18.20 | 1.9298 | -1.60
General linear model RMSD prediction | 1.68
Ramachandran Plot Summary from Procheck f
Most favoured regions | 91.1%
Additionally allowed regions | 8.9%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 96.5%
Allowed regions | 2.4%
Disallowed regions | 1.1%

a Analysed for residues 1 to 96
b There are 86 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: 9A-17A,24A-42A,45A-55A,59A-72A,75A-91A
f Residues selected based on: User defined residues
Selected residue ranges: 9A-17A,24A-42A,45A-55A,59A-72A,75A-91A
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