Have a look at sortwater. http://www.ccp4.ac.uk/html/sortwater.html If you want to use it for non-water ions in addition to waters, you would need to run it a second time for each of the atom types using the water keyword to define the residue type and atom name. Also, it won't work for multi-atom ions, but could work for Na, Cl, K, Mg, Ca etc
Regards, Mitch -----Original Message----- From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of Talon Romain Sent: Friday, February 15, 2013 8:30 AM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] HETATM automated chain assignment Hello to the CCP4 bulletin board community, I would like to know if I could find a tool to automatically assign HETATM atom (or even, water molecules) to the nearest protein chain ? In my case, I have 4 protein chains in the asymmetric unit : A, B, C and D. I would like to assign each ions and each ligands (which are numerous) with the chain letter of the nearest residue that coordinate them. Usually, I rename everything by hand but as the in-house program of the PDBe AutoDep deposition tool automatically do that... I beg your pardon if this question has just been posted here. I didn't find any tool either in the CCP4 Suite or in the "Extensions" and "Calculate" menus of the Coot program (v0.7). Best regards. Romain Talon
