# 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 | 1200
intra-residue [i = j] | 221
sequential [| i - j | = 1] | 360
medium range [1 < | i - j | < 5] | 244
long range [| i - j | ≥ 5] | 375
NOE constraints per restrained residue b | 10.5
Hydrogen bond constraints:
Total | 66
long range [| i - j | ≥ 5] | 38
Dihedral-angle constraints: | 108
Total number of restricting constraints b | 1374
Total number of restricting constraints per restrained residue b | 12.1
Restricting long-range constraints per restrained residue b | 3.6
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 0.2
0.2 - 0.5 Å | 0
> 0.5 Å | 0
RMS of distance violation / constraint | 0.00 Å
Maximum distance violation d | 0.17 Å
Dihedral angle violations / structure
1 - 10 ° | 0.1
> 10 ° | 0
RMS of dihedral angle violation / constraint | 0.07 °
Maximum dihedral angle violation d | 2.10 °
RPF scores
Recall | Precision | F-measure | DP-score
0.977 | 0.881 | 0.926 | 0.938
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.3 Å | 0.9 Å | 0.9 Å
All heavy atoms | 1.8 Å | 1.3 Å | 1.3 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.22 | N/A | -0.55
Procheck G-factor e (all dihedral angles) | -0.13 | N/A | -0.77
Verify3D | 0.36 | 0.0260 | -1.61
ProsaII (-ve) | 0.49 | 0.0525 | -0.66
MolProbity clashscore | 19.99 | 3.9024 | -1.90
General linear model RMSD prediction | 1.09
Ramachandran Plot Summary from Procheck f
Most favoured regions | 91.8%
Additionally allowed regions | 8.2%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 96.6%
Allowed regions | 3.4%
Disallowed regions | 0%

a Analysed for residues 1 to 116
b There are 114 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-22A,26A-31A,40A-49A,56A-62A,69A-73A,80A-96A,109A-112A
f Residues selected based on: User defined residues
Selected residue ranges: 3A-22A,26A-31A,40A-49A,56A-62A,69A-73A,80A-96A,109A-112A
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