# 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 | 1700
intra-residue [i = j] | 477
sequential [| i - j | = 1] | 441
medium range [1 < | i - j | < 5] | 170
long range [| i - j | ≥ 5] | 612
NOE constraints per restrained residue b | 17.3
Dihedral-angle constraints: | 125
Total number of restricting constraints b | 1825
Total number of restricting constraints per restrained residue b | 18.6
Restricting long-range constraints per restrained residue b | 6.2
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 0.45
0.2 - 0.5 Å | 0
> 0.5 Å | 0
RMS of distance violation / constraint | 0.01 Å
Maximum distance violation d | 0.18 Å
Dihedral angle violations / structure
1 - 10 ° | 1.25
> 10 ° | 0.1
RMS of dihedral angle violation / constraint | 4.36 °
Maximum dihedral angle violation d | 154.00 °
RPF scores
Recall | Precision | F-measure | DP-score
0.994 | 0.887 | 0.938 | 0.837
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.0 Å | 0.6 Å | 0.6 Å
All heavy atoms | 1.4 Å | 1.0 Å | 1.0 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.60 | N/A | -2.05
Procheck G-factor e (all dihedral angles) | -0.36 | N/A | -2.13
Verify3D | 0.46 | 0.0199 | 0.00
ProsaII (-ve) | 0.45 | 0.0487 | -0.83
MolProbity clashscore | 16.18 | 2.3677 | -1.25
General linear model RMSD prediction | 1.60
Ramachandran Plot Summary from Procheck f
Most favoured regions | 92.4%
Additionally allowed regions | 6.6%
Generously allowed regions | 1.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 96.8%
Allowed regions | 3.2%
Disallowed regions | 0%

a Analysed for residues 1 to 98
b There are 98 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-33A,38A-78A,83A-94A
f Residues selected based on: User defined residues
Selected residue ranges: 2A-33A,38A-78A,83A-94A
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