# 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 | 1023
intra-residue [i = j] | 306
sequential [| i - j | = 1] | 207
medium range [1 < | i - j | < 5] | 318
long range [| i - j | ≥ 5] | 192
NOE constraints per restrained residue b | 23.2
Hydrogen bond constraints:
Total | 48
long range [| i - j | ≥ 5] | 0
Dihedral-angle constraints: | 68
Total number of restricting constraints b | 1139
Total number of restricting constraints per restrained residue b | 25.9
Restricting long-range constraints per restrained residue b | 4.4
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 2.55
0.2 - 0.5 Å | 6.1
> 0.5 Å | 15.55
RMS of distance violation / constraint | 0.22 Å
Maximum distance violation d | 3.24 Å
Dihedral angle violations / structure
1 - 10 ° | 0.55
> 10 ° | 0.1
RMS of dihedral angle violation / constraint | 0.87 °
Maximum dihedral angle violation d | 21.00 °
RPF scores
Recall | Precision | F-measure | DP-score
0.992 | 0.945 | 0.968 | 0.827
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 3.4 Å | 0.2 Å | 0.2 Å
All heavy atoms | 3.9 Å | 0.6 Å | 0.6 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.65 | N/A | 2.87
Procheck G-factor e (all dihedral angles) | 0.69 | N/A | 4.08
Verify3D | 0.29 | 0.0294 | -2.73
ProsaII (-ve) | 0.98 | 0.0930 | 1.36
MolProbity clashscore | 0.76 | 0.9575 | 1.40
General linear model RMSD prediction | -0.14
Ramachandran Plot Summary from Procheck f
Most favoured regions | 99.3%
Additionally allowed regions | 0.7%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 100%
Allowed regions | 0%
Disallowed regions | 0%

a Analysed for residues 1 to 48
b There are 44 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: 3A-38A
f Residues selected based on: User defined residues
Selected residue ranges: 2A-38A
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