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 T0457.a2m 1
 NameTarget T0457
// 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 dimer/decoys/
ReadConformPDB T0457.try5-opt3.unpack.gromacs0.repack-nonPC.pdb chain A # < dimer-try4-2eb0
# ReadConformPDB T0457.try5-opt3.unpack.pdb chain A # < dimer-try4-2eb0
InFilePrefix decoys/
# ReadConformPDB T0457.try4-opt3.pdb # < MQAU1-opt3.repack-nonPC < SAM-T08-server_TS1
InFilePrefix dimer/decoys/
 ReadConformPDB T0457.try3-opt3.unpack.gromacs0.pdb chain A # < dimer-MQAU1-1k20
InFilePrefix decoys/
# ReadConformPDB T0457.MQAU1-opt3.gromacs0.pdb	# < SAM-T08-server_TS1

InFilePrefix decoys/
ReadConformPDB T0457.MQAX4-opt3.gromacs0.pdb	# < BAKER-ROBETTA_TS3


InFilePrefix decoys/
ReadConformPDB T0457.try1-opt3.gromacs0.repack-nonPC.pdb # < align(1i74A)


InFilePrefix decoys/
ReadConformPDB T0457.MQAC1-opt3.pdb	# < pro-sp3-TASSER_TS4


InFilePrefix 
// ReadConformPDB T0457.undertaker-align.pdb model 1 # 1k20
# PrintConformSheets align1.sheets
# PrintConformHelices align1.helices
// ReadConformPDB T0457.undertaker-align.pdb model 2
# PrintConformSheets align2.sheets
# PrintConformHelices align2.helices
// ReadConformPDB T0457.undertaker-align.pdb model 3
# PrintConformSheets align3.sheets
# PrintConformHelices align3.helices
// ReadConformPDB T0457.undertaker-align.pdb model 4
# PrintConformSheets align4.sheets
# PrintConformHelices align4.helices
// ReadConformPDB T0457.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 

# 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