# 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 | 1356
intra-residue [i = j] | 0
sequential [| i - j | = 1] | 198
medium range [1 < | i - j | < 5] | 778
long range [| i - j | ≥ 5] | 380
NOE constraints per restrained residue b | 19.4
Hydrogen bond constraints:
Total | 122
long range [| i - j | ≥ 5] | 0
Dihedral-angle constraints: | 251
Total number of restricting constraints b | 1729
Total number of restricting constraints per restrained residue b | 24.7
Restricting long-range constraints per restrained residue b | 5.4
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 14.35
0.2 - 0.5 Å | 29.95
> 0.5 Å | 66
RMS of distance violation / constraint | 0.25 Å
Maximum distance violation d | 5.32 Å
Dihedral angle violations / structure
1 - 10 ° | 2.4
> 10 ° | 1.7
RMS of dihedral angle violation / constraint | 2.05 °
Maximum dihedral angle violation d | 46.40 °
RPF scores
Recall | Precision | F-measure | DP-score
0.848394 | 0.915349 | 0.881 | 0.783132
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 3.4 Å | 0.8 Å | 0.8 Å
All heavy atoms | 3.9 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) | 0.49 | N/A | 2.24
Procheck G-factor e (all dihedral angles) | 0.56 | N/A | 3.31
Verify3D | 0.38 | 0.0303 | -1.28
ProsaII (-ve) | 1.01 | 0.0511 | 1.49
MolProbity clashscore | 3.23 | 1.4284 | 0.97
General linear model RMSD prediction | 1.35
Ramachandran Plot Summary from Procheck f
Most favoured regions | 97.3%
Additionally allowed regions | 2.6%
Generously allowed regions | 0.0%
Disallowed regions | 0.1%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.5%
Allowed regions | 0.5%
Disallowed regions | 0%

a Analysed for residues 1 to 170
b There are 70 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: 9A-73A,9B-73B
f Residues selected based on: User defined residues
Selected residue ranges: 9A-73A,9B-73B
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