# 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 | 1823
intra-residue [i = j] | 419
sequential [| i - j | = 1] | 481
medium range [1 < | i - j | < 5] | 370
long range [| i - j | ≥ 5] | 553
NOE constraints per restrained residue b | 14.9
Hydrogen bond constraints:
Total | 80
long range [| i - j | ≥ 5] | 40
Dihedral-angle constraints: | 172
Total number of restricting constraints b | 2075
Total number of restricting constraints per restrained residue b | 17.0
Restricting long-range constraints per restrained residue b | 4.9
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 7.8
0.2 - 0.5 Å | 4.7
> 0.5 Å | 1
RMS of distance violation / constraint | 0.03 Å
Maximum distance violation d | 1.19 Å
Dihedral angle violations / structure
1 - 10 ° | 2.2
> 10 ° | 1.6
RMS of dihedral angle violation / constraint | 1.49 °
Maximum dihedral angle violation d | 33.50 °
RPF scores
Recall | Precision | F-measure | DP-score
0.912 | 0.839 | 0.874 | 0.744
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 2.1 Å | 0.8 Å | 0.8 Å
All heavy atoms | 2.7 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) | 0.10 | N/A | 0.71
Procheck G-factor e (all dihedral angles) | 0.17 | N/A | 1.01
Verify3D | 0.45 | 0.0277 | -0.16
ProsaII (-ve) | 0.72 | 0.0321 | 0.29
MolProbity clashscore | 10.97 | 2.2687 | -0.36
General linear model RMSD prediction | 1.51
Ramachandran Plot Summary from Procheck f
Most favoured regions | 95.6%
Additionally allowed regions | 4.4%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.2%
Allowed regions | 0.7%
Disallowed regions | 0.1%

a Analysed for residues 1 to 125
b There are 122 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-36A,40A-53A,57A-83A,90A-99A,101A-117A
f Residues selected based on: User defined residues
Selected residue ranges: 2A-36A,40A-53A,57A-83A,90A-99A,101A-116A
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