Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MAQKENSYPWPYGRQTAPSGLSTLPQRVLRKEPVTPSALVLMSRSNVQPTAAPGQKVMENSSGTPDILTRHFTIDDFEIGRPLGKGKFGNVYLAREKKSHFIVALKVLFKSQIEKEGVEHQLRREIEIQAHLHHPNILRLYNYFYDRRRIYLILEYAPRGELYKELQKSCTFDEQRTATIMEELADALMYCHGKKVIHRDIKPENLLLGLKGELKIADFGWSVHAPSLRRKTMCGTLDYLPPEMIEGRMHNE-KVDLWCIGVLCYELLVGNPPFESASHNETYRRIVKVDLKFPASVPMGAQDLISKLLRHNPSERLPLAQVSAHPWVRANSRRVLPPSALQSVA 5ES1 Chain:A ((14-268)) -------------------------------------------------------------------------VGNYRLLRTIGKGNFAKVKLARHILTGREVAIKIIDKTQLNPSSLQ-KLFREVRIMKGLNHPNIVKLFEVIETEKTLYLVMEYASAGEVFDYLVSHGRMKEKEARAKFRQIVSAVHYCHQKNIVHRDLKAENLLLDAEANIKIADFGFSN------------SPPYAAPELFQGKKYDGPEVDIWSLGVILYTLVSGSLPFDGHNLKELRERVLRGKYRVPFYMSTDCESILRRFLVLNPAKRCTLEQIMKDKWI-----------------

General information: TITO was launched using: RESULT: Template: 5ES1.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain A - contact count / total energy / energy per contact / energy per residue : 1162 -130461 -112.27 -541.33 target 2D structure prediction score : 0.66 Monomeric hydrophicity matching model chain A : 0.74 3D Compatibility (PKB) : -112.27 2D Compatibility (Sec. Struct. Predict.) : 0.66 1D Compatibility (Hydrophobicity) : 0.74 QMean score : 0.336

(partial model without unconserved sides chains): PDB file : Tito_5ES1.pdb: (Unconserved sides chains are recalculated) : Sequence: align-5es1-query.scw PDB file : Tito_Scwrl_5ES1.pdb: