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 T0362.a2m 1
 NameTarget T0362
// Now have a random conformation---use PopConform if you don't want it.
 PopConform


Time

OutfilePrefix decoys/

InFilePrefix dimer/decoys/
InFilePrefix dimer/decoys/
ReadConformPDB T0362.try22-opt2.unpack.pdb chain A
ReadConformPDB T0362.try21-opt2.unpack.gromacs0.repack-nonPC.pdb chain A
ReadConformPDB T0362.try20-opt2.unpack.pdb chain A
ReadConformPDB T0362.try19-opt2.unpack.pdb chain A
ReadConformPDB T0362.try18-opt2.unpack.pdb chain A

InFilePrefix decoys/
# ReadConformPDB tr362.pdb.gz	# unrefined


# our models:
InFilePrefix dimer/decoys/
# ReadConformPDB T0362.try14-opt2.unpack.pdb chain A
# ReadConformPDB T0362.try16-opt2.unpack.gromacs0.repack-nonPC.pdb chain A

InFilePrefix decoys/

InFilePrefix 
# ReadConformPDB T0362.undertaker-align.pdb model 1	#t06 1s5uA
# PrintConformSheets align1.sheets
# PrintConformHelices align1.helices
#ReadConformPDB T0362.undertaker-align.pdb model 2
# PrintConformSheets align2.sheets
# PrintConformHelices align2.helices
#ReadConformPDB T0362.undertaker-align.pdb model 3
# PrintConformSheets align3.sheets
# PrintConformHelices align3.helices
#ReadConformPDB T0362.undertaker-align.pdb model 4
# PrintConformSheets align4.sheets
# PrintConformHelices align4.helices
#ReadConformPDB T0362.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 refine-models.pdb superpose 

# 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