Hi all,
When I build a custom ligand using the coot Ligand Builder (0.7.1-pre
(revision 4650) [with guile 1.8.8 embedded] [with python 2.7.3 embedded]).
Coot then runs cprodrg and generates restraints which I can use inside of
coot to do all my refinements and even run refmac from within coot.
When I however write out those restraints from coot using --Edit-
Restraints - Pick DRG - save as mmcif and use the generated cif with
refmac (CCP4 6.3: Refmac_5.7.0032) I get an error in the refmac log( see
below)
Is there some conversion I need to do to the coot saved mmcif file to be
able to use it inside refmac.
Thanks
Hari
############
refmac log excerpt
#############
" I am reading library. Please wait.
mon_lib.cif
No match for atom ID CAD" subtracting one character
No match for atom ID CAD subtracting one character
ERR: item _chem_comp_atom.comp_id :-0.022 not found in the monomer list
BLOCK :data_comp_DRG
IERR = 1
There is an error. See above"
(truncated)
########################
The mmcif file looks like this
########################
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
DRG DRG "DRG " non-polymer 38 20 "."
data_comp_DRG
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
DRG CLAI CL CL -0.039000001
DRG " CAD" C CR6 -0.022
DRG " CAC" C CR6 0.152
DRG " OAG" O O -0.43200001
DRG " NAB" N NR6 0.011
(truncated)
The atom names are what are in the PDB fie
