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HADDOCK server status for job "4G6M-Ab-Ag-surface-sas-filtered"


Status: FINISHED

Your HADDOCK run has successfully completed. The complete run can be downloaded as a gzipped tar file here. The file containing your docking parameters is here.

Please cite the following paper in your work:

G.C.P van Zundert, J.P.G.L.M. Rodrigues, M. Trellet, C. Schmitz, P.L. Kastritis, E. Karaca, A.S.J. Melquiond, M. van Dijk, S.J. de Vries and A.M.J.J. Bonvin (2016). "The HADDOCK2.2 webserver: User-friendly integrative modeling of biomolecular complexes."
J. Mol. Biol., 428, 720-725 (2015).

and add the following acknowledgment:

The FP7 WeNMR (project# 261572), H2020 West-Life (project# 675858) and the EOSC-hub (project# 777536) European e-Infrastructure projects are acknowledged for the use of their web portals, which make use of the EGI infrastructure with the dedicated support of CESNET-MetaCloud, INFN-PADOVA, NCG-INGRID-PT, TW-NCHC, SURFsara and NIKHEF, and the additional support of the national GRID Initiatives of Belgium, France, Italy, Germany, the Netherlands, Poland, Portugal, Spain, UK, Taiwan and the US Open Science Grid.

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Post-processing: SUCCESS

Summary

HADDOCK clustered 290 structures in 22 cluster(s), which represents 72 % of the water-refined models HADDOCK generated. Note that currently the maximum number of models considered for clustering is 200.

The statistics of the top 10 clusters are shown below. The top cluster is the most reliable according to HADDOCK. Its Z-score indicates how many standard deviations from the average this cluster is located in terms of score (the more negative the better).

A graphical representation of the results is also provided at the bottom of the page.

You can also download all cluster files (best 4 of the top 10 cluster(s)).


Cluster 6

HADDOCK score -101.1 +/- 4.3
Cluster size 13
RMSD from the overall lowest-energy structure 0.9 +/- 0.5
Van der Waals energy -62.4 +/- 2.8
Electrostatic energy -223.9 +/- 40.2
Desolvation energy -5.3 +/- 2.0
Restraints violation energy 113.6 +/- 42.4
Buried Surface Area 1949.1 +/- 59.4
Z-Score -1.5

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 8

HADDOCK score -99.0 +/- 1.9
Cluster size 12
RMSD from the overall lowest-energy structure 15.3 +/- 0.0
Van der Waals energy -52.7 +/- 3.5
Electrostatic energy -301.6 +/- 29.7
Desolvation energy 3.3 +/- 2.8
Restraints violation energy 107.7 +/- 21.1
Buried Surface Area 1721.5 +/- 36.9
Z-Score -1.3

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 7

HADDOCK score -97.6 +/- 1.7
Cluster size 13
RMSD from the overall lowest-energy structure 9.6 +/- 0.4
Van der Waals energy -50.9 +/- 3.7
Electrostatic energy -282.2 +/- 15.8
Desolvation energy 1.5 +/- 2.0
Restraints violation energy 82.2 +/- 20.3
Buried Surface Area 1477.2 +/- 81.4
Z-Score -1.1

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 13

HADDOCK score -86.2 +/- 4.0
Cluster size 7
RMSD from the overall lowest-energy structure 9.0 +/- 0.4
Van der Waals energy -50.6 +/- 9.4
Electrostatic energy -251.7 +/- 69.1
Desolvation energy -1.7 +/- 4.0
Restraints violation energy 165.5 +/- 41.7
Buried Surface Area 1692.3 +/- 62.8
Z-Score -0.1

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 2

HADDOCK score -84.8 +/- 2.4
Cluster size 38
RMSD from the overall lowest-energy structure 15.0 +/- 0.1
Van der Waals energy -43.7 +/- 4.1
Electrostatic energy -255.6 +/- 26.3
Desolvation energy -8.5 +/- 3.0
Restraints violation energy 186.1 +/- 46.6
Buried Surface Area 1478.1 +/- 126.7
Z-Score 0.0

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 5

HADDOCK score -84.7 +/- 4.7
Cluster size 15
RMSD from the overall lowest-energy structure 14.3 +/- 0.2
Van der Waals energy -29.3 +/- 1.6
Electrostatic energy -403.6 +/- 25.0
Desolvation energy 10.5 +/- 1.7
Restraints violation energy 148.8 +/- 22.6
Buried Surface Area 1305.9 +/- 66.1
Z-Score 0.0

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 22

HADDOCK score -84.4 +/- 6.7
Cluster size 4
RMSD from the overall lowest-energy structure 4.1 +/- 0.9
Van der Waals energy -48.1 +/- 10.1
Electrostatic energy -225.7 +/- 46.8
Desolvation energy -7.2 +/- 3.4
Restraints violation energy 160.7 +/- 47.5
Buried Surface Area 1634.7 +/- 162.3
Z-Score 0.1

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 15

HADDOCK score -72.0 +/- 8.8
Cluster size 6
RMSD from the overall lowest-energy structure 8.6 +/- 0.5
Van der Waals energy -46.0 +/- 3.2
Electrostatic energy -180.9 +/- 30.2
Desolvation energy 0.1 +/- 2.3
Restraints violation energy 100.8 +/- 54.9
Buried Surface Area 1484.5 +/- 58.4
Z-Score 1.2

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 10

HADDOCK score -71.3 +/- 2.7
Cluster size 10
RMSD from the overall lowest-energy structure 11.4 +/- 0.4
Van der Waals energy -45.3 +/- 2.9
Electrostatic energy -194.8 +/- 6.8
Desolvation energy -4.5 +/- 2.8
Restraints violation energy 173.6 +/- 19.9
Buried Surface Area 1589.1 +/- 43.0
Z-Score 1.3

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Cluster 21

HADDOCK score -70.4 +/- 7.5
Cluster size 4
RMSD from the overall lowest-energy structure 8.2 +/- 0.1
Van der Waals energy -38.5 +/- 2.9
Electrostatic energy -248.2 +/- 32.2
Desolvation energy -1.5 +/- 0.7
Restraints violation energy 191.7 +/- 21.1
Buried Surface Area 1491.5 +/- 64.5
Z-Score 1.4

Nr 1 best structure
Nr 2 best structure
Nr 3 best structure
Nr 4 best structure

Model Analysis (Download all plots)


Cluster Analysis