# 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 | 18
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 0.61
0.2 - 0.5 Å | 0.33
> 0.5 Å | 0
RMS of distance violation / constraint | 0.00 Å
Maximum distance violation d | 0.48 Å
Dihedral angle violations / structure
1 - 10 ° | 0
> 10 ° | 0.06
RMS of dihedral angle violation / constraint | 0.30 °
Maximum dihedral angle violation d | 10.40 °
RPF scores
Recall | Precision | F-measure | DP-score
0.991 | 0.942 | 0.966 | 0.815
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 3.0 Å | 0.2 Å | 0.2 Å
All heavy atoms | 3.5 Å | 0.4 Å | 0.4 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.70 | N/A | 3.07
Procheck G-factor e (all dihedral angles) | 0.70 | N/A | 4.14
Verify3D | 0.32 | 0.0271 | -2.25
ProsaII (-ve) | 0.98 | 0.0892 | 1.36
MolProbity clashscore | 0.64 | 0.8980 | 1.42
General linear model RMSD prediction | -0.14
Ramachandran Plot Summary from Procheck f
Most favoured regions | 99.5%
Additionally allowed regions | 0.5%
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: 2A-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