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 T0492.a2m 1
 NameTarget T0492
// 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	T0492.try5-opt3.pdb	# < MQAU4-opt3.gromacs0 < SAM-T08-server_TS1
# ReadConformPDB	T0492.MQAU4-opt3.pdb	# < SAM-T08-server_TS1
# ReadConformPDB	T0492.MQAC4-opt3.pdb	# < SAM-T08-server_TS1
# ReadConformPDB	T0492.MQAU1-opt3.pdb	# < SAM-T08-server_TS1


ReadConformPDB T0492.try4-opt3.pdb	# < try3-opt3 < try2-opt3 < try1-opt3 < align(1fx7A)
# ReadConformPDB T0492.try3-opt3.pdb	# < try2-opt3 < try1-opt3 < align(1fx7A)
# ReadConformPDB T0492.try2-opt3.gromacs0.repack-nonPC.pdb	#  < try1-opt3 < align(1fx7A)
# ReadConformPDB T0492.try1-opt3.gromacs0.pdb	#  < try1-opt3 < align(1fx7A)

ReadConformPDB	T0492.MQAX4-opt3.gromacs0.repack-nonPC.pdb	# < LOOPP_Server_TS1
	# best Rosetta energy

ReadConformPDB	T0492.MQAC1-opt3.gromacs0.pdb	# < MULTICOM-RANK_TS3

ReadConformPDB	T0492.MQAX1-opt3.gromacs0.pdb	# < mariner1_TS3



InFilePrefix 
// ReadConformPDB T0492.undertaker-align.pdb model 1
# PrintConformSheets align1.sheets
# PrintConformHelices align1.helices
// ReadConformPDB T0492.undertaker-align.pdb model 2
# PrintConformSheets align2.sheets
# PrintConformHelices align2.helices
// ReadConformPDB T0492.undertaker-align.pdb model 3
# PrintConformSheets align3.sheets
# PrintConformHelices align3.helices
// ReadConformPDB T0492.undertaker-align.pdb model 4
# PrintConformSheets align4.sheets
# PrintConformHelices align4.helices
// ReadConformPDB T0492.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