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 T0325.a2m 1 NameTarget T0325 // Now have a random conformation---use PopConform if you don't want it. PopConform Time // include best previously found decoys! InFilePrefix decoys/ OutfilePrefix decoys/ // include read-pdb.under # put believed-to-be-best decoy first ReadConformPDB T0325.try24-opt2.gromacs0.repack-nonPC.pdb ReadConformPDB T0325.try22-opt2.pdb ReadConformPDB T0325.try23-opt2.pdb ReadConformPDB T0325.try15-opt2.pdb ReadConformPDB T0325.try12-opt2.pdb InFilePrefix /projects/compbio/data/pdb/ #ReadConformPDB 2c1g.pdb InFilePrefix decoys/servers/ #ReadConformPDB ROBETTA_TS3.pdb #ReadConformPDB ROBETTA_TS5.pdb #ReadConformPDB ROBETTA_TS4.pdb #ReadConformPDB ROBETTA_TS1.pdb #ReadConformPDB ROBETTA_TS2.pdb InFilePrefix #ReadConformPDB T0325.undertaker-align.pdb model 1 # PrintConformSheets align1.sheets #PrintConformHelices align1.helices #ReadConformPDB T0325.undertaker-align.pdb model 2 # PrintConformSheets align2.sheets #PrintConformHelices align2.helices #ReadConformPDB T0325.undertaker-align.pdb model 3 # PrintConformSheets align3.sheets #PrintConformHelices align3.helices #ReadConformPDB T0325.undertaker-align.pdb model 4 # PrintConformSheets align4.sheets #PrintConformHelices align4.helices #ReadConformPDB T0325.undertaker-align.pdb model 5 # PrintConformSheets align5.sheets #PrintConformHelices align5.helices #ReadConformPDB T0325.undertaker-align.pdb model 8 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