# 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 | 979
intra-residue [i = j] | 144
sequential [| i - j | = 1] | 359
medium range [1 < | i - j | < 5] | 207
long range [| i - j | ≥ 5] | 269
NOE constraints per restrained residue b | 12.9
Hydrogen bond constraints:
Total | 31
long range [| i - j | ≥ 5] | 19
Dihedral-angle constraints: | 81
Total number of restricting constraints b | 1091
Total number of restricting constraints per restrained residue b | 14.4
Restricting long-range constraints per restrained residue b | 3.8
Total structures computed | currently unknown
Number of structures used | 20
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 1.8
0.2 - 0.5 Å | 0.5
> 0.5 Å | 0.4
RMS of distance violation / constraint | 0.05 Å
Maximum distance violation d | 2.12 Å
Dihedral angle violations / structure
1 - 10 ° | 1.95
> 10 ° | 1.3
RMS of dihedral angle violation / constraint | 2.51 °
Maximum dihedral angle violation d | 46.80 °
RPF scores
Recall | Precision | F-measure | DP-score
0.99 | 0.927 | 0.957 | 0.861
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 3.8 Å | 0.7 Å | 0.7 Å
All heavy atoms | 4.5 Å | 1.2 Å | 1.2 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | -0.58 | N/A | -1.97
Procheck G-factor e (all dihedral angles) | -0.48 | N/A | -2.84
Verify3D | 0.30 | 0.0252 | -2.57
ProsaII (-ve) | 0.33 | 0.0845 | -1.32
MolProbity clashscore | 17.12 | 2.9014 | -1.41
General linear model RMSD prediction | 1.29
Ramachandran Plot Summary from Procheck f
Most favoured regions | 82.8%
Additionally allowed regions | 17.0%
Generously allowed regions | 0.1%
Disallowed regions | 0.1%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 95%
Allowed regions | 4.6%
Disallowed regions | 0.4%

a Analysed for residues 1 to 78
b There are 76 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: 1A-13A,18A-29A,32A-63A
f Residues selected based on: User defined residues
Selected residue ranges: 1A-13A,18A-29A,32A-63A
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