# 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 | 2386
intra-residue [i = j] | 572
sequential [| i - j | = 1] | 588
medium range [1 < | i - j | < 5] | 594
long range [| i - j | ≥ 5] | 632
NOE constraints per restrained residue b | 23.6
Hydrogen bond constraints:
Total | 228
long range [| i - j | ≥ 5] | 32
Dihedral-angle constraints: | 336
Total number of restricting constraints b | 2950
Total number of restricting constraints per restrained residue b | 29.2
Restricting long-range constraints per restrained residue b | 6.6
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 18.8
0.2 - 0.5 Å | 29.25
> 0.5 Å | 56.8
RMS of distance violation / constraint | 0.32 Å
Maximum distance violation d | 6.78 Å
Dihedral angle violations / structure
1 - 10 ° | 4.5
> 10 ° | 2.95
RMS of dihedral angle violation / constraint | 1.88 °
Maximum dihedral angle violation d | 40.70 °
RPF scores
Recall | Precision | F-measure | DP-score
0.951 | 0.842 | 0.893 | 0.765
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 3.3 Å | 1.3 Å | 1.3 Å
All heavy atoms | 3.7 Å | 1.6 Å | 1.6 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.31 | N/A | 1.53
Procheck G-factor e (all dihedral angles) | 0.42 | N/A | 2.48
Verify3D | 0.42 | 0.0176 | -0.64
ProsaII (-ve) | 0.86 | 0.0560 | 0.87
MolProbity clashscore | 2.76 | 1.3629 | 1.05
General linear model RMSD prediction | 2.18
Ramachandran Plot Summary from Procheck f
Most favoured regions | 98.0%
Additionally allowed regions | 2.0%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.7%
Allowed regions | 0.3%
Disallowed regions | 0%

a Analysed for residues 1 to 226
b There are 101 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-22A,26A-65A,68A-101A,7B-22B,26B-65B,68B-101B
f Residues selected based on: User defined residues
Selected residue ranges: 7A-22A,26A-65A,68A-101A,7B-22B,26B-100B
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