Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MEKIIKEKISSLLSQEEEVLSVEQLGGMTNQNYLAKTTNKQYIVKFFGKGTEKLINRQDEKYNLELLKDLGLDVKNYLFDIEAGIKVNEYIESAITLDSTSIKTKFDKIAPILQTIHTSAKELRGEFAPFEEIKKYESLIEEQIPYANYESVRNAVFSLEKRLADLGVDRKSCHIDLVPENFIESPQGRLYLIDWEYSSMNDPMWDLAALFLESEFTSQEEETFLSHYESDQTPVSHEKIAIYKILQDTIWSLWTVYKEEQGEDFGDYGVNRYQRAVKGLASYGGSDEK 3WUB Chain:A ((176-236)) ------------------------------------------------------------------------------------------------------------IGPKSDAVYEMVKSFKAQGIPIDGVGMQAHLIAGQVPASLQENIR--------RFADLGVDVALTELDI----------------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 3WUB.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 : 141 -16341 -115.89 -267.89 target 2D structure prediction score : 0.54 Monomeric hydrophicity matching model chain A : 0.57 3D Compatibility (PKB) : -115.89 2D Compatibility (Sec. Struct. Predict.) : 0.54 1D Compatibility (Hydrophobicity) : 0.57 QMean score : 0.488

(partial model without unconserved sides chains): PDB file : Tito_3WUB.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3WUB-query.scw PDB file : Tito_Scwrl_3WUB.pdb: