# 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 | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 2.3
0.2 - 0.5 Å | 0.6
> 0.5 Å | 0
RMS of distance violation / constraint | 0.01 Å
Maximum distance violation d | 0.34 Å
Dihedral angle violations / structure
1 - 10 ° | 0.3
> 10 ° | 0
RMS of dihedral angle violation / constraint | 0.09 °
Maximum dihedral angle violation d | 1.60 °
RPF scores
Recall | Precision | F-measure | DP-score
0.9806 | 0.899107 | 0.938 | 0.8
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 2.7 Å | 0.8 Å | 0.8 Å
All heavy atoms | 3.2 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) | 0.36 | N/A | 1.73
Procheck G-factor e (all dihedral angles) | 0.19 | N/A | 1.12
Verify3D | 0.30 | 0.0295 | -2.57
ProsaII (-ve) | 0.67 | 0.0774 | 0.08
MolProbity clashscore | 19.93 | 2.3860 | -1.89
General linear model RMSD prediction | 0.93
Ramachandran Plot Summary from Procheck f
Most favoured regions | 96.1%
Additionally allowed regions | 3.9%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 96.1%
Allowed regions | 3.9%
Disallowed regions | 0%

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