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 T0357.a2m 1
 NameTarget T0357
// Now have a random conformation---use PopConform if you don't want it.
 PopConform


Time

OutfilePrefix decoys/


# put believed-to-be-best decoy first
InFilePrefix decoys/
// include read-pdb.under
ReadConformPDB T0357.try13-opt2.pdb

ReadConformPDB T0357.try9-opt2.gromacs0.repack-nonPC.pdb
ReadConformPDB T0357.try2-opt2.pdb
ReadConformPDB T0357.try14-opt2.gromacs0.repack-nonPC.pdb
# ReadConformPDB T0357.try4-opt2.pdb
ReadConformPDB T0357.try1-opt2.pdb

InfilePrefix P79-E133/decoys/
# ReadConformPDB T0357.try1-opt2.pdb


InFilePrefix 
# ReadConformPDB T0357.undertaker-align.pdb model 1	# t06 1v7lA
# PrintConformSheets align1.sheets
# PrintConformHelices align1.helices
# ReadConformPDB T0357.undertaker-align.pdb model 2
# PrintConformSheets align2.sheets
# PrintConformHelices align2.helices
# ReadConformPDB T0357.undertaker-align.pdb model 3
# PrintConformSheets align3.sheets
# PrintConformHelices align3.helices
# ReadConformPDB T0357.undertaker-align.pdb model 4
# PrintConformSheets align4.sheets
# PrintConformHelices align4.helices
# ReadConformPDB T0357.undertaker-align.pdb model 5
# PrintConformSheets align5.sheets
# PrintConformHelices align5.helices

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 \
	atom A81.CB atom I82.CB atom I83.CB atom N84.CB \
	atom P101.CA atom L102.CB atom V103.CB atom E104.CB

# 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