# 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 | 0.45
0.2 - 0.5 Å | 0
> 0.5 Å | 0
RMS of distance violation / constraint | 0.01 Å
Maximum distance violation d | 0.14 Å
Dihedral angle violations / structure
1 - 10 ° | 0.1
> 10 ° | 0
RMS of dihedral angle violation / constraint | 0.05 °
Maximum dihedral angle violation d | 1.20 °
RPF scores
Recall | Precision | F-measure | DP-score
0.993 | 0.946 | 0.969 | 0.832
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 2.9 Å | 0.3 Å | 0.3 Å
All heavy atoms | 3.4 Å | 0.8 Å | 0.8 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.53 | N/A | 2.40
Procheck G-factor e (all dihedral angles) | 0.50 | N/A | 2.96
Verify3D | 0.24 | 0.0390 | -3.53
ProsaII (-ve) | 0.91 | 0.0975 | 1.08
MolProbity clashscore | 15.46 | 3.9870 | -1.13
General linear model RMSD prediction | 0.00
Ramachandran Plot Summary from Procheck f
Most favoured regions | 98.6%
Additionally allowed regions | 1.4%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.6%
Allowed regions | 0.4%
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