# 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 | 870
intra-residue [i = j] | 188
sequential [| i - j | = 1] | 232
medium range [1 < | i - j | < 5] | 271
long range [| i - j | ≥ 5] | 179
NOE constraints per restrained residue b | 11.9
Dihedral-angle constraints: | 96
Total number of restricting constraints b | 966
Total number of restricting constraints per restrained residue b | 13.2
Restricting long-range constraints per restrained residue b | 2.5
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 17.25
0.2 - 0.5 Å | 38
> 0.5 Å | 94.85
RMS of distance violation / constraint | 1.33 Å
Maximum distance violation d | 7.59 Å
Dihedral angle violations / structure
1 - 10 ° | 7.8
> 10 ° | 4.4
RMS of dihedral angle violation / constraint | 5.13 °
Maximum dihedral angle violation d | 48.70 °
RPF scores
Recall | Precision | F-measure | DP-score
0.718 | 0.658 | 0.687 | 0.561
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 5.6 Å | 3.8 Å | 3.8 Å
All heavy atoms | 6.1 Å | 4.1 Å | 4.1 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) | 0.47 | N/A | 2.78
Verify3D | 0.32 | 0.0445 | -2.25
ProsaII (-ve) | 0.45 | 0.1153 | -0.83
MolProbity clashscore | 5.61 | 1.3719 | 0.56
General linear model RMSD prediction | 2.24
Ramachandran Plot Summary from Procheck f
Most favoured regions | 92.3%
Additionally allowed regions | 6.1%
Generously allowed regions | 1.4%
Disallowed regions | 0.1%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 96.9%
Allowed regions | 2.6%
Disallowed regions | 0.5%

a Analysed for residues 1 to 170
b There are 73 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: 7A-19A,24A-43A,47A-69A,7B-19B,24B-43B,47B-69B
f Residues selected based on: User defined residues
Selected residue ranges: 7A-20A,24A-42A,47A-69A,7B-19B,22B-42B,47B-68B
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