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 T0287.a2m 1
 NameTarget T0287
// Now have a random conformation---use PopConform if you don't want it.
 PopConform


Time

// include best previously found decoys!
InFilePrefix decoys/
OutfilePrefix decoys/
// include read-pdb.under

# put believed-to-be-best decoy first

# This set are roughly equivalent:
ReadConformPDB T0287.try24-opt2.pdb
# ReadConformPDB T0287.try18-opt2.pdb

ReadConformPDB T0287.try3-opt2.pdb

ReadConformPDB T0287.try20-opt2.pdb

# This set are roughly equivalent:
ReadConformPDB T0287.try23-opt2.pdb
# ReadConformPDB T0287.try22-opt2.pdb
# ReadConformPDB T0287.try12-opt2.pdb

# This set are roughly equivalent:
ReadConformPDB T0287.try21-opt2.pdb
# ReadConformPDB T0287.try9-opt2.pdb

# This is the 6th set, and I like it less than the first 5.
# ReadConformPDB T0287.try10-opt2.pdb

InFilePrefix 
# ReadConformPDB T0287.undertaker-align.pdb model 1
# PrintConformSheets align1.sheets
# PrintConformHelices align1.helices
# ReadConformPDB T0287.undertaker-align.pdb model 2
# PrintConformSheets align2.sheets
# PrintConformHelices align2.helices
# ReadConformPDB T0287.undertaker-align.pdb model 3
# PrintConformSheets align3.sheets
# PrintConformHelices align3.helices
# ReadConformPDB T0287.undertaker-align.pdb model 4
# PrintConformSheets align4.sheets
# PrintConformHelices align4.helices
# ReadConformPDB T0287.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 \
	residue L38 residue D42 residue T46 residue F50

# 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