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 T0468.a2m 1
 NameTarget T0468
// 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/

# ReadConformPDB T0468.try2-opt3.pdb	# < MQAU1-opt3 < BAKER-ROBETTA_TS5
ReadConformPDB T0468.try2-opt3.gromacs0.repack-nonPC.pdb	# < MQAU1-opt3 < BAKER-ROBETTA_TS5
	# best rosetta energy
# ReadConformPDB T0468.MQAU1-opt3.pdb	# < BAKER-ROBETTA_TS5

ReadConformPDB T0468.try9-opt3.pdb	# < chimera-try2-N34-Y35-try6
ReadConformPDB T0468.try10-opt3.gromacs0.repack-nonPC.pdb	# < chimera-try2-F51-R52-try6
# ReadConformPDB T0468.try6-opt3.pdb	# < try5-opt3.gromacs0 < align(1iv7A?)
# ReadConformPDB T0468.try5-opt3.pdb	# < align(1iv7A?)


# ReadConformPDB T0468.try8-opt3.pdb	# < chimera-try2-try7
# ReadConformPDB T0468.try7-opt3.pdb	# < T0467


# ReadConformPDB T0468.MQAC1-opt3.pdb	# < SAM-T08-server_TS1

ReadConformPDB T0468.try3-opt3.pdb	# < align(1tupA+1yliA+1bqk+2uurA+1vpmA)

ReadConformPDB T0468.try4-opt3.pdb	# < align(1vpmA?)


# ReadConformPDB T0468.try1-opt3.pdb	# < align(1bb8A)

InFilePrefix 
// ReadConformPDB T0468.undertaker-align.pdb model 1 # 1xyiA
# PrintConformSheets align1.sheets
# PrintConformHelices align1.helices
// ReadConformPDB T0468.undertaker-align.pdb model 2	# 2bw2A
# PrintConformSheets align2.sheets
# PrintConformHelices align2.helices
// ReadConformPDB T0468.undertaker-align.pdb model 3	# 1bb8
# PrintConformSheets align3.sheets
# PrintConformHelices align3.helices
// ReadConformPDB T0468.undertaker-align.pdb model 4	# 1c8cA
# PrintConformSheets align4.sheets
# PrintConformHelices align4.helices
// ReadConformPDB T0468.undertaker-align.pdb model 5	# 3bduA
# 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