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HADDOCK server status for job "metaMD-ensemble2"


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 170 structures in 25 cluster(s), which represents 42 % 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 -45.4 +/- 2.5
Cluster size 17
RMSD from the overall lowest-energy structure 1.3 +/- 0.2
Van der Waals energy -14.1 +/- 1.6
Electrostatic energy -403.6 +/- 9.9
Desolvation energy 9.1 +/- 0.5
Restraints violation energy 0.0 +/- 0.0
Buried Surface Area 653.8 +/- 21.3
Z-Score -2.4

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

Cluster 12

HADDOCK score -41.7 +/- 5.1
Cluster size 5
RMSD from the overall lowest-energy structure 1.3 +/- 0.1
Van der Waals energy -18.4 +/- 2.2
Electrostatic energy -329.9 +/- 59.9
Desolvation energy 9.7 +/- 0.4
Restraints violation energy 0.0 +/- 0.0
Buried Surface Area 689.5 +/- 26.6
Z-Score -0.9

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

Cluster 2

HADDOCK score -41.3 +/- 0.9
Cluster size 15
RMSD from the overall lowest-energy structure 1.6 +/- 0.1
Van der Waals energy -17.7 +/- 2.1
Electrostatic energy -342.7 +/- 22.0
Desolvation energy 10.6 +/- 1.2
Restraints violation energy 0.0 +/- 0.0
Buried Surface Area 655.7 +/- 28.2
Z-Score -0.8

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

Cluster 14

HADDOCK score -38.9 +/- 2.7
Cluster size 5
RMSD from the overall lowest-energy structure 1.6 +/- 0.1
Van der Waals energy -16.0 +/- 2.7
Electrostatic energy -320.3 +/- 5.8
Desolvation energy 9.1 +/- 0.2
Restraints violation energy 0.0 +/- 0.0
Buried Surface Area 659.9 +/- 11.1
Z-Score 0.2

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

Cluster 16

HADDOCK score -38.3 +/- 3.1
Cluster size 5
RMSD from the overall lowest-energy structure 0.8 +/- 0.1
Van der Waals energy -10.5 +/- 2.3
Electrostatic energy -361.9 +/- 32.9
Desolvation energy 8.3 +/- 1.0
Restraints violation energy 0.0 +/- 0.0
Buried Surface Area 636.3 +/- 19.5
Z-Score 0.4

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

Cluster 3

HADDOCK score -38.1 +/- 0.8
Cluster size 12
RMSD from the overall lowest-energy structure 1.7 +/- 0.1
Van der Waals energy -16.1 +/- 2.2
Electrostatic energy -303.8 +/- 19.5
Desolvation energy 8.3 +/- 0.6
Restraints violation energy 0.0 +/- 0.0
Buried Surface Area 633.9 +/- 13.7
Z-Score 0.5

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

Cluster 17

HADDOCK score -38.1 +/- 4.0
Cluster size 5
RMSD from the overall lowest-energy structure 1.8 +/- 0.2
Van der Waals energy -14.8 +/- 2.9
Electrostatic energy -325.5 +/- 64.9
Desolvation energy 9.2 +/- 1.2
Restraints violation energy 0.0 +/- 0.0
Buried Surface Area 657.9 +/- 15.4
Z-Score 0.5

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

Cluster 9

HADDOCK score -37.4 +/- 3.8
Cluster size 7
RMSD from the overall lowest-energy structure 1.8 +/- 0.3
Van der Waals energy -9.8 +/- 4.3
Electrostatic energy -365.1 +/- 48.6
Desolvation energy 8.9 +/- 0.6
Restraints violation energy 0.0 +/- 0.0
Buried Surface Area 645.4 +/- 17.6
Z-Score 0.7

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

Cluster 6

HADDOCK score -37.1 +/- 1.7
Cluster size 9
RMSD from the overall lowest-energy structure 1.3 +/- 0.3
Van der Waals energy -13.3 +/- 3.1
Electrostatic energy -323.4 +/- 49.9
Desolvation energy 8.5 +/- 1.6
Restraints violation energy 0.0 +/- 0.0
Buried Surface Area 649.6 +/- 19.2
Z-Score 0.8

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

Cluster 21

HADDOCK score -36.7 +/- 4.3
Cluster size 4
RMSD from the overall lowest-energy structure 1.5 +/- 0.4
Van der Waals energy -11.0 +/- 2.6
Electrostatic energy -350.0 +/- 53.5
Desolvation energy 9.3 +/- 0.6
Restraints violation energy 0.0 +/- 0.0
Buried Surface Area 648.1 +/- 47.5
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