SetSeed


// Note: the training atoms are needed for patching up chain breaks
// when reading in conformations.
 InFilePrefix /projects/compbio/experiments/undertaker/atoms-inputs/
 ReadTrainingAtoms monomeric-50pc.atoms
 ReadRotamerLibrary dunbrack-2191.rot


InFilePrefix /projects/compbio/experiments/undertaker/spots/
    ReadAtomType exp-pdb.types
    ReadClashTable exp-pdb-2191-2symm.clash
    SetClashDefinition exp-pdb-2191-2symm

Time


//Need to read in target before specific fragments or alignments can
// be read, also before constraints can be defined.

InFilePrefix 

 ReadTargetSeq T0331.a2m 1
 NameTarget T0331
// Now have a random conformation---use PopConform if you don't want it.
 PopConform


Time

OutfilePrefix decoys/



# These are just in order of tries, not preference order!
InFilePrefix decoys/
ReadConformPDB T0331.try1-opt2.unpack.pdb
ReadConformPDB T0331.try2-opt2.unpack.pdb
ReadConformPDB T0331.try3-opt2.unpack.pdb
ReadConformPDB T0331.try4-opt2.unpack.pdb
ReadConformPDB T0331.try5-opt2.unpack.pdb
ReadConformPDB T0331.try6-opt2.unpack.pdb
ReadConformPDB T0331.try7-opt2.unpack.pdb
ReadConformPDB T0331.try8-opt2.unpack.pdb
ReadConformPDB T0331.try9-opt2.unpack.pdb


Time


// Don't put superimposed models into decoys/
// since that could mess up programs that find all decoy files.
OutFilePrefix
printAllConformPDB best-models.pdb superpose \
	residue T20 residue G25 residue P27 residue R30 residue I42 \
	residue F43 residue F44 residue Y53 residue L56 residue G81

# Can specify a set of atoms as optional arguments of printAllConformPDB
# to give initial set of atoms to align.
# Format: 	atom A7.CA	atom K252.CA	...

Time

quit