# 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 | 13.55
0.2 - 0.5 Å | 4.3
> 0.5 Å | 0
RMS of distance violation / constraint | 0.02 Å
Maximum distance violation d | 0.42 Å
Dihedral angle violations / structure
1 - 10 ° | 6.3
> 10 ° | 0
RMS of dihedral angle violation / constraint | 0.60 °
Maximum dihedral angle violation d | 7.60 °
RPF scores
Recall | Precision | F-measure | DP-score
0.908 | 0.844 | 0.875 | 0.751
RMSD Values
| all | orderede | Selectedf
All backbone atoms | 1.7 Å | 0.7 Å | 0.7 Å
All heavy atoms | 2.3 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) | 0.01 | N/A | 0.35
Procheck G-factor e (all dihedral angles) | -0.04 | N/A | -0.24
Verify3D | 0.40 | 0.0237 | -0.96
ProsaII (-ve) | 0.63 | 0.0517 | -0.08
MolProbity clashscore | 24.47 | 3.3239 | -2.67
General linear model RMSD prediction | 1.61
Ramachandran Plot Summary from Procheck f
Most favoured regions | 94.0%
Additionally allowed regions | 5.8%
Generously allowed regions | 0.2%
Disallowed regions | 0.0%
Ramachandran Plot Statistics from Richardson's lab
Most favoured regions | 98.5%
Allowed regions | 1.2%
Disallowed regions | 0.3%

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-116A
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