Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MIQLSNVRKSYQIGKETFDVLHSIDLDIHQGEYVSIMGPSGSGKSTIMNIIGCLDRPTSGTYQLDGEDISSYKDKELAAVRNRSIGFVFQQFQLLPRLNAKKNVELPMIYSGIGKKERQERAERALEKVGLADRMLHMPN-----------ELSGGQKQRVAIARAIVNEPKLILADEPTGALDTKTSEAIMDQFTALNAEGTTIVLVTHEPEVADCTNRIVMVRDGNIVPASSGQRSVGE 3NHB Chain:A ((54-267)) -IEFENVHFSYAD-RET---LQDVSFTVMPGQTLALVGPSGAGKSTILRLLFRFYDISSGCIRIDGQDISQVTQASLRS----HIGVVPQDTVLFNDTIAD-NIRYGRVTAG------NDEVEAAAQAAGIHDAIMAFPEGYRTQVGERGLKLSGGEKQRVAIARTILKAPGIILLDEATSALDTSNERAIQASLAKVCANRTTIV-VAHRLSTVVNADQILVIKDGCIV-----------

General information: TITO was launched using: RESULT: Template: 3NHB.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 : 997 -137822 -138.24 -682.28 target 2D structure prediction score : 0.62 Monomeric hydrophicity matching model chain A : 0.80 3D Compatibility (PKB) : -138.24 2D Compatibility (Sec. Struct. Predict.) : 0.62 1D Compatibility (Hydrophobicity) : 0.80 QMean score : 0.491

(partial model without unconserved sides chains): PDB file : Tito_3NHB.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3NHB-query.scw PDB file : Tito_Scwrl_3NHB.pdb: