Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MRRVGDYEILDVVGEGAYSKVKRVRHIPTGCMFVAKIVPKTNQQVENDVRLEISILRRLKHKNIVQLIEILESTNNYYIILEPVMGGDLCDIIVGMDRPLPEQDVAALLIQLVAGVRACHRNGVAHRDLKPENLLLGT--DGVLKISDFGLSRLHRESNFQASTNEYAHTLTGTLAYLAPEVFGGSYDAFRADIWSMGCIAYVLLTQNFPFGSTTDPHALEVRIRNGEV---SIMPSSVSAEAKNLCKWLLSPRPEDRPTLDAVAQHDFFKRYLPAEYLRVTANRKSPIVHGANMNEFSSQVQEEAPSCSPSTASAKRKHHHVRSGSAARTSPSGSAVAGAATSSNRSSESGRDREDLVSHGTQDESGLGGYCGDV 1TKI Chain:A ((21-282)) ---YEKYMIAEDLGRGEFGIVHRCVETSSKKTYMAKFVKVKGT-DQVLVKKEISILNIARHRNILHLHESFESMEELVMIFEFISGLDIFERINTSAFELNEREIVSYVHQVCEALQFLHSHNIGHFDIRPENIIYQTRRSSTIKIIEFGQARQLKPG-------DNFRLLFTAPEYYAPEVHQHDVVSTATDMWSLGTLVYVLLSGINPFLAETNQQII-ENIMNAEYTFDEEAFKEISIEAMDFVDRLLVKERKSRMTASEALQHPWLKQKI------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 1TKI.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 : 1197 -94762 -79.17 -368.72 target 2D structure prediction score : 0.57 Monomeric hydrophicity matching model chain A : 0.70 3D Compatibility (PKB) : -79.17 2D Compatibility (Sec. Struct. Predict.) : 0.57 1D Compatibility (Hydrophobicity) : 0.70 QMean score : 0.439

(partial model without unconserved sides chains): PDB file : Tito_1TKI.pdb: (Unconserved sides chains are recalculated) : Sequence: align-1TKI-query.scw PDB file : Tito_Scwrl_1TKI.pdb: