# 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 | 1106
intra-residue [i = j] | 211
sequential [| i - j | = 1] | 406
medium range [1 < | i - j | < 5] | 105
long range [| i - j | ≥ 5] | 384
NOE constraints per restrained residue b | 6.9
Hydrogen bond constraints:
Total | 44
long range [| i - j | ≥ 5] | 40
Dihedral-angle constraints: | 687
Total number of restricting constraints b | 1837
Total number of restricting constraints per restrained residue b | 11.4
Restricting long-range constraints per restrained residue b | 2.6
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 7.5
0.2 - 0.5 Å | 3.65
> 0.5 Å | 0.3
RMS of distance violation / constraint | 0.02 Å
Maximum distance violation d | 0.71 Å
Dihedral angle violations / structure
1 - 10 ° | 5.65
> 10 ° | 4.2
RMS of dihedral angle violation / constraint | 1.43 °
Maximum dihedral angle violation d | 32.70 °
RPF scores
Recall | Precision | F-measure | DP-score
0.968 | 0.937 | 0.953 | 0.722
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 3.7 Å | 1.4 Å | 1.5 Å
All heavy atoms | 4.3 Å | 1.7 Å | 1.8 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.11 | N/A | -0.12
Procheck G-factor e (all dihedral angles) | 0.05 | N/A | 0.30
Verify3D | 0.42 | 0.0293 | -0.64
ProsaII (-ve) | 0.39 | 0.0495 | -1.08
MolProbity clashscore | 6.70 | 1.5615 | 0.38
General linear model RMSD prediction | 2.21
Ramachandran Plot Summary from Procheck f
Most favoured regions | 96.5%
Additionally allowed regions | 2.9%
Generously allowed regions | 0.0%
Disallowed regions | 0.6%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 98.9%
Allowed regions | 1%
Disallowed regions | 0%

a Analysed for residues 1 to 166
b There are 161 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: 8A-27A,30A-40A,44A-62A,68A-73A,75A-78A,81A-83A,87A-106A,109A-126A,130A-134A,146A-153A
f Residues selected based on: User defined residues
Selected residue ranges: 8A-27A,31A-40A,44A-62A,68A-73A,75A-78A,81A-83A,87A-106A,109A-126A,130A-134A,138A-140A,146A-153A
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