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 T0462.a2m 1
 NameTarget T0462
// 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 T0462.try8-opt3.pdb	# <  try5-opt3 < try4-opt3 < try3-opt3 < chimera-M1-try2
# ReadConformPDB T0462.try5-opt3.pdb	# < try4-opt3 < try3-opt3 < chimera-M1-try2
# ReadConformPDB T0462.try4-opt3.gromacs0.pdb	# < try3-opt3 < chimera-M1-try2
# ReadConformPDB T0462.try3-opt3.gromacs0.pdb		# < chimera-M1-try2

ReadConformPDB T0462.try6-opt3.pdb 	# < MQAU3-opt3 < Pcons_dot_net_TS5
# ReadConformPDB T0462.MQAU3-opt3.pdb		# < Pcons_dot_net_TS5
# ReadConformPDB T0462.try7-opt3.pdb	# << MQAU1-opt3 <  SAM-T08-server_TS1
# ReadConformPDB T0462.MQAU1-opt3.gromacs0.pdb	# < SAM-T08-server_TS1


ReadConformPDB T0462.MQAC3-opt3.pdb	# < PS2-server_TS3

ReadConformPDB T0462.try2-opt3.gromacs0.pdb	# < chimera-try1-C1

ReadConformPDB T0462.MQAC1-opt3.gromacs0.pdb	# < Zhang-Server_TS2


InFilePrefix M1-A83/decoys/
# ReadConformPDB T0462.try1-opt3.gromacs0.repack-nonPC.pdb

InFilePrefix G75-K154/decoys/
# ReadConformPDB T0462.try1-opt3.gromacs0.repack-nonPC.pdb


InFilePrefix 
// ReadConformPDB T0462.undertaker-align.pdb model 1
# PrintConformSheets align1.sheets
# PrintConformHelices align1.helices
# ReadConformPDB T0462.undertaker-align.pdb model 2
# PrintConformSheets align2.sheets
# PrintConformHelices align2.helices
# ReadConformPDB T0462.undertaker-align.pdb model 3
# PrintConformSheets align3.sheets
# PrintConformHelices align3.helices
// ReadConformPDB T0462.undertaker-align.pdb model 4
# PrintConformSheets align4.sheets
# PrintConformHelices align4.helices
// ReadConformPDB T0462.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 G75 residue G76

# 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