I am new to HaddockI have submitted a number of runs via the 2.4 server but have been poor at book-keeping. Specifically, I’d like to know where I can find the input restraints can be found. I have found a .tbl, file but I was wondering if there is a text file with the active and passive restraints that were input.
Also is there a simple was of detecting residues that were violated.
A bit of a late answer…
The restraints can be found in the run directory (if you download the full tar archive of the run) under the data/distances directory (you will find both ambig.tbl and unambig.tbl files there.
And they are also in the json file of the run (which you can download from the results page). In that file you will also find the list of active and passive that you defined.
As for detecting the violated residues, if you select the full analysis option, you will find a list of violations in the structures/it1/water/analysis directory. Refer for details to HADDOCK2.4 manual - Analysis – Bonvin Lab
But do realise this analysis is based on all models and is not done on a per-cluster basis. Refer to the online manual for more info.