Dear Alex
Thanks for your suggestion. I have done as you suggested and I have obtained 5 clusters the first one :Cluster 1 :
HADDOCK score -53.0 +/- 1.9
Cluster size 351
RMSD from the overall lowest-energy structure 15.8 +/- 0.1
Van der Waals energy -58.9 +/- 4.4
Electrostatic energy -438.7 +/- 24.1
Desolvation energy 17.7 +/- 4.0
Restraints violation energy 760.2 +/- 31.10
Buried Surface Area 1868.6 +/- 79.3
Z-Score -1.0
It seems reasonable , now also the Restraints violation energy is decreased.
It does not contain the overall lowest-energy structure but the cluster which contains it has a cluster size of 4 structures and an higher z-score :
HADDOCK score -43.3 +/- 14.9
Cluster size 4
RMSD from the overall lowest-energy structure 0.6 +/- 0.4
Van der Waals energy -48.6 +/- 2.6
Electrostatic energy -478.8 +/- 82.6
Desolvation energy 30.4 +/- 5.5
Restraints violation energy 706.5 +/- 16.92
Buried Surface Area 1905.9 +/- 63.8
Z-Score -0.6
I will compare the cluster 1 with the lowest -energy structure . And I will also take also into account the CPORT prediction.
Francesca