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 monomeric-50pc.rot

InFilePrefix /projects/compbio/experiments/undertaker/spots/
#    ReadAtomType pdb-name.types
#    ReadClashTable pdb-1332-2symm.clash
#    SetClashDefinition pdb-2symm
    ReadAtomType exp-pdb.types
    ReadClashTable exp-pdb-1332-2symm.clash
    SetClashDefinition exp-pdb-2symm

CreateBurialCost dry5 monomeric-50pc-dry-5.spot smoothed-monomeric-50pc-dry-5.hist

CreateBurialCost wet6.5 monomeric-50pc-wet-6.5.spot smoothed-monomeric-50pc-wet-6.5.hist log
CreateBurialCost dry6.5 monomeric-50pc-dry-6.5.spot smoothed-monomeric-50pc-dry-6.5.hist
CreateBurialCost gen6.5 monomeric-50pc-generic-6.5.spot smoothed-monomeric-50pc-generic-6.5.hist

CreateBurialCost dry8 monomeric-50pc-dry-8.spot smoothed-monomeric-50pc-dry-8.hist
CreateBurialCost dry10 monomeric-50pc-dry-10.spot smoothed-monomeric-50pc-dry-10.hist
CreateBurialCost dry12 monomeric-50pc-dry-12.spot smoothed-monomeric-50pc-dry-12.hist

CreateAlphaCost alpha monomeric-smoothed-alpha.hist
CreateAlphaCost alpha_prev  monomeric-smoothed-alpha-1.hist -1

Time


//Need to read in target before specific fragments or alignments can
// be read, also before constraints can be defined.

InFilePrefix 

 ReadTargetSeq T0201.a2m 
 NameTarget T0201
// Now have a random conformation---use PopConform if you don't want it.
 PopConform

InFilePrefix /projects/compbio/lib/alphabet/
ReadAlphabet alpha.alphabet
InFilePrefix
CreatePredAlphaCost pred_alpha_prev alpha11 T0201.t2k.alpha.rdb 1 alpha_prev

Time

OutFilePrefix decoys/

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

# put believed-to-be-best decoy first

ReadConformPDB T0201.real.pdb
SaveConformAsReal

InFilePrefix decoys/
# model1 
ReadConformPDB T0201.try56-opt1.pdb


// Don't put superimposed models into decoys/
// since that could mess up programs that find all decoy files.
OutFilePrefix
printAllConformPDB real-model1.pdb superpose \
	residue I2 residue N8 residue G15 residue K42 \
	residue S49 residue E58 residue R86 residue I90
	# residues chosen on sheet not helix
	

popconform
ReadConformPDB T0201.try14-opt2.repack-nonPC.pdb
OutFilePrefix
printAllConformPDB real-try14.pdb superpose \
	residue I2 residue N8 residue G15 residue K42 \
	residue S49 residue E58 residue R86 residue I90
	# residues chosen on sheet not helix

popconform
ReadConformPDB T0201.try41-opt2.repack-nonPC.pdb
OutFilePrefix
printAllConformPDB real-bestscore.pdb superpose \
	residue I2 residue N8 residue G15 residue K42 \
	residue S49 residue E58 residue R86 residue I90
	# residues chosen on sheet not helix



# 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