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HADDOCK server status for job "E2A-HPR"


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), the EOSC-hub (project# 777536) and the EGI-ACE (project# 101017567) 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-MCC, INFN-PADOVA-STACK, INFN-LNL-2, NCG-INGRID-PT, TW-NCHC, CESGA, IFCA-LCG2, UA-BITP, 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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Questions / feedback ? ask.bioexcel.eu

Do check up the HADDOCK best practice guide! There you can learn more about which settings are best used in which scenario and use HADDOCK in its full potential!

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Post-processing: SUCCESS

Summary

HADDOCK clustered 165 structures in 9 cluster(s), which represents 82 % 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 1

HADDOCK score -147.2 +/- 4.6
Cluster size 50
RMSD from the overall lowest-energy structure 1.4 +/- 1.4
Van der Waals energy -37.5 +/- 8.2
Electrostatic energy -503.7 +/- 40.6
Desolvation energy -10.9 +/- 1.2
Restraints violation energy 19.5 +/- 13.4
Buried Surface Area 1621.6 +/- 114.5
Z-Score -2.4

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

Cluster 3

HADDOCK score -115.8 +/- 0.8
Cluster size 34
RMSD from the overall lowest-energy structure 8.8 +/- 0.4
Van der Waals energy -32.2 +/- 5.1
Electrostatic energy -352.2 +/- 46.0
Desolvation energy -15.1 +/- 5.2
Restraints violation energy 19.6 +/- 12.4
Buried Surface Area 1465.0 +/- 79.0
Z-Score -0.8

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

Cluster 2

HADDOCK score -101.3 +/- 3.5
Cluster size 34
RMSD from the overall lowest-energy structure 10.7 +/- 0.2
Van der Waals energy -32.6 +/- 5.8
Electrostatic energy -305.8 +/- 17.8
Desolvation energy -11.1 +/- 1.4
Restraints violation energy 35.9 +/- 22.4
Buried Surface Area 1592.9 +/- 71.0
Z-Score -0.1

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

Cluster 4

HADDOCK score -99.7 +/- 6.7
Cluster size 15
RMSD from the overall lowest-energy structure 3.0 +/- 0.3
Van der Waals energy -34.8 +/- 3.8
Electrostatic energy -276.1 +/- 60.3
Desolvation energy -13.5 +/- 4.7
Restraints violation energy 37.5 +/- 11.8
Buried Surface Area 1529.0 +/- 62.4
Z-Score 0.0

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

Cluster 5

HADDOCK score -97.3 +/- 8.7
Cluster size 14
RMSD from the overall lowest-energy structure 2.4 +/- 0.5
Van der Waals energy -20.6 +/- 6.2
Electrostatic energy -310.6 +/- 71.6
Desolvation energy -18.0 +/- 3.5
Restraints violation energy 33.6 +/- 25.9
Buried Surface Area 1245.0 +/- 123.3
Z-Score 0.1

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

Cluster 8

HADDOCK score -86.8 +/- 15.8
Cluster size 4
RMSD from the overall lowest-energy structure 9.9 +/- 0.4
Van der Waals energy -30.6 +/- 5.7
Electrostatic energy -245.1 +/- 47.9
Desolvation energy -13.2 +/- 2.5
Restraints violation energy 59.5 +/- 44.2
Buried Surface Area 1414.6 +/- 84.2
Z-Score 0.7

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

Cluster 9

HADDOCK score -86.4 +/- 14.6
Cluster size 4
RMSD from the overall lowest-energy structure 8.7 +/- 0.7
Van der Waals energy -23.1 +/- 6.2
Electrostatic energy -260.3 +/- 70.8
Desolvation energy -13.9 +/- 2.1
Restraints violation energy 27.3 +/- 26.6
Buried Surface Area 1210.6 +/- 177.6
Z-Score 0.7

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

Cluster 7

HADDOCK score -85.4 +/- 1.7
Cluster size 5
RMSD from the overall lowest-energy structure 3.8 +/- 0.3
Van der Waals energy -23.5 +/- 7.5
Electrostatic energy -292.9 +/- 58.5
Desolvation energy -10.0 +/- 5.0
Restraints violation energy 66.5 +/- 33.0
Buried Surface Area 1201.3 +/- 41.8
Z-Score 0.7

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

Cluster 6

HADDOCK score -80.2 +/- 7.5
Cluster size 5
RMSD from the overall lowest-energy structure 10.4 +/- 0.4
Van der Waals energy -36.8 +/- 5.8
Electrostatic energy -166.3 +/- 44.2
Desolvation energy -16.5 +/- 4.2
Restraints violation energy 63.7 +/- 13.9
Buried Surface Area 1366.3 +/- 42.4
Z-Score 1.0

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

Model Analysis (Download all plots)


Cluster Analysis