Dear Coot experts, I have a protein with an N-acetyl group at its N-terminal, and want to refine it with coot & refmac5.
Since there is a link definition for the N-terminal aceryl group as ACE_C-N in $CLIB/list/mon_lib_list.cif, I just add a LINK record in a pdb file as below. LINK C ACE B 0 1.329 N PHE B 1 ACE_C-N ATOM 1 CH3 ACE B 0 -22.582 -27.117 35.775 1.00 20.00 B C ATOM 2 C ACE B 0 -21.804 -28.338 36.189 1.00 20.00 B C ATOM 3 O ACE B 0 -20.637 -28.416 35.914 1.00 20.00 B O ATOM 4 N PHE B 1 -22.592 -29.393 36.099 1.00 20.00 B N ATOM 5 CA PHE B 1 -22.019 -30.612 35.626 1.00 20.00 B C 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. 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? Thank you. Takaaki Fukami ----- Discovery Research Dept. (Biostructure Gr.) Chugai Pharmaceutical Co.,Ltd.
