to use new residue types in mut_* commands,you need to add residues
to the rotamer database:
- s_a_i a little pdb file with only your new residue
- call the molecule SCxxx, where "xxx" is the three-character residue
type (ALA, GLY, ...)
- let's assume you only have one rotamer to keep it simple
- write all the datablocks related to your SCxxx molecule to a file:
O> write scxxx_* scxxx.odb ;
- edit this file to only keep the following datablocks: _ATOM_XYZ
_ATOM_B _RESIDUE_NAME _RESIDUE_TYPE _ATOM_NAME _RESIDUE_POINTERS
_RESIDUE_CG _ATOMS_IN_RESIDUES
(the latter one you probably have to create yourself; see the
$ODAT/rsc.o file for examples)
- add these datablocks to your (own copy of) $ODAT/rsc.o
- if all went well, you should now be able to mut_replace any residue by
the new type you just defined
if your local rsc.o file is binary, then:
(1) either read rsc.o then write all sc* datablocks to an ascii file
(2) or (better): get file pub/o/newer_rsc.o from rose.bmc.uu.se (updated
set of rotamers; ascii file)
--cd
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