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You need to provide an input 3D structure to choose active/passive residues.

In Coarse-Grain mode choice of the histidines protonation states will only impact the all-atom model generation made after water refinement (itw).

You need to provide an input 3D structure to choose semi-flexible segments.
You need to provide an input 3D structure to choose fully-flexible segments.

You need to provide an input 3D structure to choose active/passive residues.

In Coarse-Grain mode choice of the histidines protonation states will only impact the all-atom model generation made after water refinement (itw).

You need to provide an input 3D structure to choose semi-flexible segments.
You need to provide an input 3D structure to choose fully-flexible segments.

Density / XREF restraints





Centroids restraints
In order to get the absolute coordinates of your centroids a fitting step is necessary. To do so, it is possible to use our rigid-body fitting tool PowerFit.




MOLECULE 1


MOLECULE 2

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This work is co-funded by the Horizon 2020 projects EOSC-hub and EGI-ACE (grant numbers 777536 and 101017567), BioExcel (grant numbers 823830, 675728 and 101093290)
and by a computing grant from NWO-ENW (project number 2019.053).