# 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 | 2719
intra-residue [i = j] | 523
sequential [| i - j | = 1] | 686
medium range [1 < | i - j | < 5] | 271
long range [| i - j | ≥ 5] | 1239
NOE constraints per restrained residue b | 25.2
Dihedral-angle constraints: | 166
Total number of restricting constraints b | 2885
Total number of restricting constraints per restrained residue b | 26.7
Restricting long-range constraints per restrained residue b | 11.5
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 4.7
0.2 - 0.5 Å | 4
> 0.5 Å | 0.05
RMS of distance violation / constraint | 0.02 Å
Maximum distance violation d | 0.60 Å
Dihedral angle violations / structure
1 - 10 ° | 1.95
> 10 ° | 1
RMS of dihedral angle violation / constraint | 1.33 °
Maximum dihedral angle violation d | 18.00 °
RPF scores
Recall | Precision | F-measure | DP-score
0.971 | 0.949 | 0.959 | 0.878
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 0.3 Å | 0.3 Å | 0.3 Å
All heavy atoms | 0.6 Å | 0.5 Å | 0.5 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.26 | N/A | -0.71
Procheck G-factor e (all dihedral angles) | -0.02 | N/A | -0.12
Verify3D | 0.39 | 0.0222 | -1.12
ProsaII (-ve) | 0.38 | 0.0277 | -1.12
MolProbity clashscore | 4.18 | 1.0784 | 0.81
General linear model RMSD prediction | 1.20
Ramachandran Plot Summary from Procheck f
Most favoured regions | 95.1%
Additionally allowed regions | 4.9%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99%
Allowed regions | 1%
Disallowed regions | 0%

a Analysed for residues 1 to 108
b There are 108 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: 2A-107A
f Residues selected based on: User defined residues
Selected residue ranges: 2A-107A
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