# 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 | 8.6
0.2 - 0.5 Å | 14.9
> 0.5 Å | 34.9
RMS of distance violation / constraint | 0.60 Å
Maximum distance violation d | 7.55 Å
Dihedral angle violations / structure
1 - 10 ° | 1.45
> 10 ° | 0.5
RMS of dihedral angle violation / constraint | 2.16 °
Maximum dihedral angle violation d | 37.80 °
RPF scores
Recall | Precision | F-measure | DP-score
0.971 | 0.928 | 0.949 | 0.827
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 4.8 Å | 0.9 Å | 0.9 Å
All heavy atoms | 5.5 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) | -0.26 | N/A | -0.71
Procheck G-factor e (all dihedral angles) | 0.13 | N/A | 0.77
Verify3D | 0.37 | 0.0379 | -1.44
ProsaII (-ve) | 0.56 | 0.1177 | -0.37
MolProbity clashscore | 3.51 | 1.9038 | 0.92
General linear model RMSD prediction | 1.06
Ramachandran Plot Summary from Procheck f
Most favoured regions | 93.1%
Additionally allowed regions | 6.7%
Generously allowed regions | 0.0%
Disallowed regions | 0.2%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 98.3%
Allowed regions | 1.5%
Disallowed regions | 0.2%

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: 2A-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