# 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 | 1790
intra-residue [i = j] | 497
sequential [| i - j | = 1] | 465
medium range [1 < | i - j | < 5] | 399
long range [| i - j | ≥ 5] | 429
NOE constraints per restrained residue b | 12.7
Hydrogen bond constraints:
Total | 116
long range [| i - j | ≥ 5] | 4
Dihedral-angle constraints: | 196
Total number of restricting constraints b | 2102
Total number of restricting constraints per restrained residue b | 14.9
Restricting long-range constraints per restrained residue b | 3.1
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 5.7
0.2 - 0.5 Å | 3.65
> 0.5 Å | 1.35
RMS of distance violation / constraint | 0.04 Å
Maximum distance violation d | 4.31 Å
Dihedral angle violations / structure
1 - 10 ° | 0.55
> 10 ° | 0.4
RMS of dihedral angle violation / constraint | 0.77 °
Maximum dihedral angle violation d | 19.70 °
RPF scores
Recall | Precision | F-measure | DP-score
0.972 | 0.932 | 0.952 | 0.805
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 4.5 Å | 0.9 Å | 0.9 Å
All heavy atoms | 5.1 Å | 1.3 Å | 1.3 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.34 | N/A | 1.65
Procheck G-factor e (all dihedral angles) | 0.40 | N/A | 2.37
Verify3D | 0.41 | 0.0322 | -0.80
ProsaII (-ve) | 0.70 | 0.0554 | 0.21
MolProbity clashscore | 8.65 | 3.7955 | 0.04
General linear model RMSD prediction | 1.38
Ramachandran Plot Summary from Procheck f
Most favoured regions | 96.4%
Additionally allowed regions | 3.6%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.2%
Allowed regions | 0.8%
Disallowed regions | 0%

a Analysed for residues 1 to 155
b There are 141 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: 14A-18A,20A-38A,48A-78A,82A-99A,102A-143A
f Residues selected based on: User defined residues
Selected residue ranges: 14A-18A,20A-38A,48A-78A,83A-99A,102A-143A
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