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Dear All, I need help with the correct dictionary for a thioester bond in Refmac/Coot. The following cif file was output by Refmac run in review restaints mode with the A chain of PDB ID 2B39. I tried loading it with "Import CIF Dictionary" in Coot but it complained the dictionary contained no restraints (angles, dihedrals?). topoplogy/parameters for CNS and advice on how to do it in O is also welcome. sincerely, Richard global_ _lib_name mon_lib _lib_version 4.11 _lib_update 15/04/05 # # --- LIST OF LINKS --- # data_link_list loop_ _chem_link.id _chem_link.comp_id_1 _chem_link.mod_id_1 _chem_link.group_comp_1 _chem_link.comp_id_2 _chem_link.mod_id_2 _chem_link.group_comp_2 _chem_link.name CYS-GLN CYS . . GLN . . bond_CYS-SG_=_GLN-CD # ------------------------------------------------------ # # --- DESCRIPTION OF LINKS --- # data_link_CYS-GLN # loop_ _chem_link_bond.link_id _chem_link_bond.atom_1_comp_id _chem_link_bond.atom_id_1 _chem_link_bond.atom_2_comp_id _chem_link_bond.atom_id_2 _chem_link_bond.type _chem_link_bond.value_dist _chem_link_bond.value_dist_esd CYS-GLN 1 SG 2 CD . 1.610 0.020 # ------------------------------------------------------ -- Richard Baxter <[EMAIL PROTECTED]>
