Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MDERLVSSEADNHESVIEQSLRPQNLAQYIGQHKVKENLRVFIDAAKMRQETLDHVLLYGPPGLGKTTLASIVANEMGVELRTTSGPAIERPGDLAAILTA------LEPGDVLFIDEIHRLHRSIEEVLYPAMEDFCLDIVIGKGPSARSVRLDLPPFTLVGATTRV--GLLTAPLRDRFGVMSRLEYYTQEELADIVTRTADV-------FEVEIDKPSALEIARRSRGTPRVANRLLRRVRDFAQVLGD--SRITEDISQNALERLQVDRLGLDHIDHKLLMGMIEKFNGGPVGLDTISATIGEESHTIEDVYEPYLLQIGFIQRTPRGRIVTPAVYHHFQMEAPRYD 3PVS Chain:A ((14-255)) --------------QPLAARMRPENLAQYIGQQHLLAAGKPLPRAIEA-G-HLHSMILWGPPGTGKTTLAEVIARYANADVERISAVTSG-VKEIREAIERARQNRNAGRRTILFVDEVHRF------AFLPHIED--------------------GTITFIGATTENPSFELNSALLSRA-RVYLLKSLSTEDIEQVLTQAMEDKTRGYGGQDIVLPDETRRAIAELVNGDARRALNTLEMMADMAEVDDSGKRVLKPELLTEIAG------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 3PVS.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 : 928 -28833 -31.07 -139.96 target 2D structure prediction score : 0.53 Monomeric hydrophicity matching model chain A : 0.67 3D Compatibility (PKB) : -31.07 2D Compatibility (Sec. Struct. Predict.) : 0.53 1D Compatibility (Hydrophobicity) : 0.67 QMean score : 0.426

(partial model without unconserved sides chains): PDB file : Tito_3PVS.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3PVS-query.scw PDB file : Tito_Scwrl_3PVS.pdb: