Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MRMPSVFTAPSTYMADLEVGAATAYHAHSEAATAGESDTCKPAATTASTRPPLAPHAADADAHNAVELSISSTAVAPAYQLRGELGRGQYGCVYLVEECVRHHLLAVKATYDPIQVAAVRERQRRQERQQQKPSKGSGGCAREAAFSPYAQHEEGHAVVPFPPLLPHFSNEVMCLRECHSPFIVRLEGADKGENGEDLLLMEYVDCGDLRREIRRRCAAGTPFTETEAVFVFLQLCMAVDHLHQLNILHHDLKPENVMLSS--TGIIKLGDFGFAKKYREPVSQRVASTGCGTPYYLSPEALRGDRYSLKSEMWALGVILYELLALTGPFAAATRAELRAKVHNSDYAKLPATY---SNELRSVCYQLLTLDPDQRPSTRDLFQDNEYLREKLNALRRISECSVNMSTEEKGSMFHSISAALRRKPPSAKGPATASFNLGWGGSCKISSHGHGSARPEAAPKPRVERPAEMTPVARTRSVC 1TKI Chain:A ((18-338)) ------------------------------------------------------------------------KELYEKYMIAEDLGRGEFGIVHRCVETSSKKTYMAKFVKVK------------------------------------------------GTDQVLVKKEISILNIARHRNILHLHESFESME-ELVMIFEFISGLDIFERINTS---AFELNEREIVSYVHQVCEALQFLHSHNIGHFDIRPENIIYQTRRSSTIKIIEFGQARQLKPGDNFRLLF---TAPEYYAPEVHQHDVVSTATDMWSLGTLVYVLLSGINPFLAETNQQIIENIMNAEYTFDEEAFKEISIEAMDFVDRLLVKERKSRMTASEALQ-HPWLKQKIERVS---------TKVIRTLKHRRYYHTLIKKDLNMVVSAARISCGG----------------------AIRSQKGVSVAKVKVASI-

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 : 1718 -70719 -41.16 -223.79 target 2D structure prediction score : 0.58 Monomeric hydrophicity matching model chain A : 0.67 3D Compatibility (PKB) : -41.16 2D Compatibility (Sec. Struct. Predict.) : 0.58 1D Compatibility (Hydrophobicity) : 0.67 QMean score : 0.315

(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: