Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MTIQWFPGHMAKARREVTEKLKLIDIVYELVDARIPMSSRNPMIEDILKNKPRIMLLNKADKADAAVTQQWKEHFENQGIRSLSINSVNGQGLNQIVPASKEILQEKFDRMRAKGVKPRAIRALIIGIPNVGKSTLINRLAKKNIAKTGD-----RPGITTSQQWVKVGKELE--------LLDTPGILWPKFEDELVG-LRLAVTGAIKDSIINLQDVAVFGLRFLEEHYPERLKERYGLDEIPEDIAELFDAIGEKRGCLMSGGLINYDKTTEVIIRDIRTEKFGRLSFEQPTM 4HNT Chain:B ((691-757)) ------------------------------------------------------------------------------------------------------------------------------------------KISEGTICYTGDILNPERSNIYTLEYYVKLAKELEREGFHILAIKDMAGLLKPKAAYELIGELKSAV-------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 4HNT.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain B - contact count / total energy / energy per contact / energy per residue : 128 -19934 -155.73 -376.10 target 2D structure prediction score : 0.43 Monomeric hydrophicity matching model chain B : 0.58 3D Compatibility (PKB) : -155.73 2D Compatibility (Sec. Struct. Predict.) : 0.43 1D Compatibility (Hydrophobicity) : 0.58 QMean score : 0.649

(partial model without unconserved sides chains): PDB file : Tito_4HNT.pdb: (Unconserved sides chains are recalculated) : Sequence: align-4HNT-query.scw PDB file : Tito_Scwrl_4HNT.pdb: