Dear Paul, Coot handles the ACE group properly, though it won't write any LINK record to a pdb file to refine it by refmac. Therefore, the ACE group moved away in the refined structure.
Could you make Coot to write out the LINK records at leaset present in an input pdb file? Regards, Takaaki -----Original Message----- From: Paul Emsley [mailto:[email protected]] Sent: Tuesday, January 17, 2012 9:47 PM Subject: Re: N-terminal ACE restraints On 17/01/12 12:01, Takaaki Fukami wrote: > Dear Coot experts, > > I have a protein with an N-acetyl group at its N-terminal, and > want to refine it with coot & refmac5. > Refmac recognize the LINK and applied restraints in > $CLIB/list/mon_lib_list.cif. > > In Coot, when I "refine zone" from B0 to B1, the ACE group moved away > from the next PHE. They won't connect each other. Try sphere refine, that has more sophisticated linking rules. > > I extracted the data_link_ACE_C-N section from the mon_lib_list.cif file > and import it into Coot, but it didn't work. > > How do I include the link restraints into Coot? > It should Just Work. If it doesn't then I need to fix it. I've added this to my list. LINKRs for refinement are scheduled for 0.8. Regards, Paul.
