Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MFGYSMVQMVRANAHKLDWPLRETVLQLYKPFKWTPCFLHKFFETKLQNRKKMSVIIEFEEGCHETGFQMAGEVLQKEKRSKLKSRFNKINCCSAEVTPSALHSLLSECSNIRKVYLNREVKALLDTATEASHAKEVVRNGQTLTGKGVTVAVVDTGI-YPHPDLEGRIIGFADMVNQKTEPY-DDNGHGTHCAGDVASSGASSSGQYRGPAPEANLIGVKVLNKQGSGTLADIIEGVEWCIQYNEDNPDEPIDIMSMSLGGDALRYDHEQEDPLVRAVEEAWSAGIVVCVAAGNSGPDSQTIAS--PGVSEKVITVGALDDNNTASSDDDTVASFSSRGPTVYGKEKPDILAPGVNIISLRSPNSYIDKLQKSSRVGSQYFTMSGTSMATPICAGIAALILQQNPDLTPDEVKELLKNGTDKWKDEDPNIYGAGAVNAENSVPGQ 3CNQ Chain:S ((19-262)) ---------------------------------------------------------------------------------------------------------------------------------------------QGYTGSNVKVAVLASGIDSSHPDL--NVAGGASFVPSETNPFQDNNSHGTHVAGTVLAV-----------APSASLYAVKVLGADGSGQASWIINGIEWAIANN-------MDVINMSLG------SPSGSAALKAAVDKAVASGVVVVAAAGNSGTSGSSSTVSYPAKYPSVIAVGAVDSSNQR-------APFSSVGPEL------DVMAPGVSICS--------------TLPGGKYGALSGTAMASPHVAGAAALILSKHPNWTNTQVRSSLENTATKLGDSF--YYGKGLINVE------

General information: TITO was launched using: RESULT: Template: 3CNQ.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain S - contact count / total energy / energy per contact / energy per residue : 1601 -179742 -112.27 -748.92 target 2D structure prediction score : 0.76 Monomeric hydrophicity matching model chain S : 0.71 3D Compatibility (PKB) : -112.27 2D Compatibility (Sec. Struct. Predict.) : 0.76 1D Compatibility (Hydrophobicity) : 0.71 QMean score : 0.623

(partial model without unconserved sides chains): PDB file : Tito_3CNQ.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3CNQ-query.scw PDB file : Tito_Scwrl_3CNQ.pdb: