Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MTQTWPFLHNAQSFIQENWNASGFQKPTPVQEQAAQLIMDGKDVIAESPTGTGKTLAYALPVL-----ERIKPEQKH-PQAVILAPSRELVMQIFQVIQDWKAGSELRAASLIGGANVKKQVEKLKKHPHIIVGTPGRVFELIKAKKLKMHEVKTIVLDETDQLVLPEHRETMKQIIKTTLRDRQLLCFSATLKKETEDVLRELAQEPEVLKVQRSKAEAGKVKHQYLICDQRDKVKLLQKLSRLEGMQALVFVRDIGNLSVYAEKLAYHHVELGVLHSEAKKMERAKIIATFEDGEFPLLLATDIAARGLDIENLPYVIHADIPDEDGYVHRSGRTGRAGKEGNVLSLVTKLEESKLKKMAKKLGVELSEAVYAGGKLKTK 3IUY Chain:B ((39-216)) ----------------------GILKPTPIQSQAWPIILQGIDLIVVAQTGTGKTLSYLMPGFIHLDS--------NGPGMLVLTPTRELALHVEAECSKYSYKG-LKSICIYG--------------VDIIIATPGRLNDLQMNNSVNLRSITYLVIDEADKMLDMEFEPQIRKILLDVRPDRQTVMTSATW----PDTVRQLA---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 3IUY.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain B - contact count / total energy / energy per contact / energy per residue : 749 -117000 -156.21 -780.00 target 2D structure prediction score : 0.59 Monomeric hydrophicity matching model chain B : 0.66 3D Compatibility (PKB) : -156.21 2D Compatibility (Sec. Struct. Predict.) : 0.59 1D Compatibility (Hydrophobicity) : 0.66 QMean score : 0.670

(partial model without unconserved sides chains): PDB file : Tito_3IUY.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3IUY-query.scw PDB file : Tito_Scwrl_3IUY.pdb: