# 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 | 1226
intra-residue [i = j] | 263
sequential [| i - j | = 1] | 374
medium range [1 < | i - j | < 5] | 324
long range [| i - j | ≥ 5] | 265
NOE constraints per restrained residue b | 11.2
Hydrogen bond constraints:
Total | 84
long range [| i - j | ≥ 5] | 0
Dihedral-angle constraints: | 128
Total number of restricting constraints b | 1438
Total number of restricting constraints per restrained residue b | 13.2
Restricting long-range constraints per restrained residue b | 2.4
Total structures computed | currently unknown
Number of structures used | 18
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 8.22
0.2 - 0.5 Å | 5.39
> 0.5 Å | 2.72
RMS of distance violation / constraint | 0.05 Å
Maximum distance violation d | 2.23 Å
Dihedral angle violations / structure
1 - 10 ° | 1
> 10 ° | 0.06
RMS of dihedral angle violation / constraint | 0.61 °
Maximum dihedral angle violation d | 14.50 °
RPF scores
Recall | Precision | F-measure | DP-score
0.979718 | 0.899725 | 0.938 | 0.8
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 3.5 Å | 0.8 Å | 0.8 Å
All heavy atoms | 3.9 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) | 0.54 | N/A | 2.44
Procheck G-factor e (all dihedral angles) | 0.54 | N/A | 3.19
Verify3D | 0.41 | 0.0426 | -0.80
ProsaII (-ve) | 0.82 | 0.0639 | 0.70
MolProbity clashscore | 5.63 | 2.5012 | 0.56
General linear model RMSD prediction | 0.72
Ramachandran Plot Summary from Procheck f
Most favoured regions | 96.7%
Additionally allowed regions | 3.3%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 98.7%
Allowed regions | 1.2%
Disallowed regions | 0.1%

a Analysed for residues 1 to 109
b There are 109 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: 11A-19A,31A-63A,67A-83A,95A-108A
f Residues selected based on: User defined residues
Selected residue ranges: 11A-19A,31A-63A,67A-83A,95A-108A
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