# 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 | 2384
intra-residue [i = j] | 570
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] | 40
Dihedral-angle constraints: | 336
Total number of restricting constraints b | 2948
Total number of restricting constraints per restrained residue b | 29.2
Restricting long-range constraints per restrained residue b | 6.7
Total structures computed | currently unknown
Number of structures used | 18
Residual constraint violations a,c
Distance violations / structure
0.1 - 0.2 Å | 4.67
0.2 - 0.5 Å | 1.56
> 0.5 Å | 1
RMS of distance violation / constraint | 0.02 Å
Maximum distance violation d | 1.16 Å
Dihedral angle violations / structure
1 - 10 ° | 0
> 10 ° | 0
RMS of dihedral angle violation / constraint | 0.00 °
Maximum dihedral angle violation d | 0 °
RPF scores
Recall | Precision | F-measure | DP-score
0.955 | 0.839 | 0.894 | 0.77
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 2.8 Å | 0.7 Å | 0.7 Å
All heavy atoms | 3.2 Å | 1.1 Å | 1.1 Å
Structure Quality Factors - overall statistics
| Mean score | SD | Z-score g
Procheck G-factor e (phi / psi only) | 0.49 | N/A | 2.24
Procheck G-factor e (all dihedral angles) | 0.52 | N/A | 3.08
Verify3D | 0.42 | 0.0229 | -0.64
ProsaII (-ve) | 0.88 | 0.0616 | 0.95
MolProbity clashscore | 4.11 | 1.5413 | 0.82
General linear model RMSD prediction | 1.99
Ramachandran Plot Summary from Procheck f
Most favoured regions | 99.7%
Additionally allowed regions | 0.3%
Generously allowed regions | 0.0%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 99.9%
Allowed regions | 0.1%
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