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HADDOCK server status for job "PRE5-PUP2-MS-crosslinks-interface"


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 186 structures in 6 cluster(s), which represents 93 % 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 -115.7 +/- 1.7
Cluster size 116
RMSD from the overall lowest-energy structure 0.8 +/- 0.6
Van der Waals energy -89.1 +/- 3.7
Electrostatic energy -178.2 +/- 10.5
Desolvation energy -12.0 +/- 2.8
Restraints violation energy 210.1 +/- 62.0
Buried Surface Area 2701.2 +/- 93.1
Z-Score -1.1

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

Cluster 3

HADDOCK score -108.3 +/- 3.9
Cluster size 25
RMSD from the overall lowest-energy structure 8.2 +/- 0.1
Van der Waals energy -82.0 +/- 4.4
Electrostatic energy -210.8 +/- 13.1
Desolvation energy -9.0 +/- 2.1
Restraints violation energy 248.2 +/- 41.2
Buried Surface Area 3279.4 +/- 105.1
Z-Score -0.8

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

Cluster 4

HADDOCK score -95.1 +/- 8.6
Cluster size 5
RMSD from the overall lowest-energy structure 3.6 +/- 0.1
Van der Waals energy -50.1 +/- 7.5
Electrostatic energy -353.4 +/- 14.9
Desolvation energy 5.3 +/- 4.1
Restraints violation energy 203.7 +/- 46.3
Buried Surface Area 2190.0 +/- 83.8
Z-Score -0.3

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

Cluster 2

HADDOCK score -91.5 +/- 5.1
Cluster size 32
RMSD from the overall lowest-energy structure 5.7 +/- 0.3
Van der Waals energy -60.8 +/- 9.4
Electrostatic energy -218.5 +/- 49.0
Desolvation energy 3.8 +/- 5.3
Restraints violation energy 91.8 +/- 66.2
Buried Surface Area 2519.7 +/- 67.6
Z-Score -0.1

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

Cluster 6

HADDOCK score -75.8 +/- 18.3
Cluster size 4
RMSD from the overall lowest-energy structure 2.3 +/- 0.4
Van der Waals energy -62.2 +/- 9.7
Electrostatic energy -170.2 +/- 34.1
Desolvation energy -6.6 +/- 2.6
Restraints violation energy 270.5 +/- 92.0
Buried Surface Area 2369.2 +/- 83.9
Z-Score 0.5

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

Cluster 5

HADDOCK score -42.8 +/- 12.7
Cluster size 4
RMSD from the overall lowest-energy structure 2.8 +/- 0.6
Van der Waals energy -42.2 +/- 7.3
Electrostatic energy -99.6 +/- 14.8
Desolvation energy -4.0 +/- 6.1
Restraints violation energy 232.6 +/- 21.4
Buried Surface Area 1758.4 +/- 172.4
Z-Score 1.9

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

Model Analysis


Cluster Analysis