# 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 | 1011
intra-residue [i = j] | 81
sequential [| i - j | = 1] | 220
medium range [1 < | i - j | < 5] | 239
long range [| i - j | ≥ 5] | 471
NOE constraints per restrained residue b | 6.0
Hydrogen bond constraints:
Total | 92
long range [| i - j | ≥ 5] | 34
Dihedral-angle constraints: | 288
Total number of restricting constraints b | 1391
Total number of restricting constraints per restrained residue b | 8.3
Restricting long-range constraints per restrained residue b | 3.0
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 19
0.2 - 0.5 Å | 10.8
> 0.5 Å | 5.8
RMS of distance violation / constraint | 0.09 Å
Maximum distance violation d | 1.78 Å
Dihedral angle violations / structure
1 - 10 ° | 3.75
> 10 ° | 4.65
RMS of dihedral angle violation / constraint | 3.36 °
Maximum dihedral angle violation d | 44.30 °
RPF scores
Recall | Precision | F-measure | DP-score
0.709 | 0.95 | 0.812 | 0.691
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 5.0 Å | 0.9 Å | 0.9 Å
All heavy atoms | 5.7 Å | 1.3 Å | 1.2 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.10 | N/A | -0.08
Procheck G-factor e (all dihedral angles) | 0.10 | N/A | 0.59
Verify3D | 0.41 | 0.0227 | -0.80
ProsaII (-ve) | 0.44 | 0.0460 | -0.87
MolProbity clashscore | 6.90 | 1.0763 | 0.34
General linear model RMSD prediction | 2.68
Ramachandran Plot Summary from Procheck f
Most favoured regions | 94.1%
Additionally allowed regions | 5.4%
Generously allowed regions | 0.6%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 97.2%
Allowed regions | 2.3%
Disallowed regions | 0.5%

a Analysed for residues 1 to 202
b There are 168 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: 20A-36A,42A-82A,84A-139A,147A-175A,184A-195A
f Residues selected based on: User defined residues
Selected residue ranges: 21A-36A,42A-82A,84A-139A,147A-175A,184A-195A
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