Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MAQYIYTMNRVSKMVPPKREILKDISLSFFPGAKIGVLGLNGAGKSTLLRIMAGVDKDFSGEARAQPGIKIGYLEQEPPLDPTKDVRGNVEDGVREALDALERLDQVFAEYADPDADFDALAKEQEKLESIIHAWDAHNLNNQLEIAADALNLPAWDADVTKLSGGERRRVALCRLLLSKPDMLLLDEPTNHLDAESVSWLERFLKDFPGTIVAITHDRYFLDNVAEWILELDRGHGIPYQGNYTSWLEQKNARLEQEQKQEESFAKALKKELEWVRQNAKGQQKKNKARMERFEELNSREFQQRNETSEIYIPPGPRLGNKVVEVENISKSFGDRLLYENLSFTVPPAAIVGIVGPNGAGKTTLFRMMTGEQKPDTGTVTLGDSVKVAYVGQIRDTLDDNKTVWEEVSGGLDILKVGDYEIASRAYIGRFNFKGQDQQKRVGELSGGERNRLQLAKILQQGANVILLDEPSNDLDVETLRALEDAILVFPGTVMVVSHDRWFLDRIATHILSFEDE-QPEFYTGNYTEFEAYRRAKLGDDA-QPHRKKYKKISG 3J5S Chain:D ((2-554)) -AQFVYTMHRVGKVVPPKRHILKNISLSFFPGAKIGVLGLNGAGKSTLLRIMAGIDKDIEGEARPQPDIKIGYLPQEPQLNPEHTVRESIEEAVSEVVNALKRLDEVYALYADPDADFDKLAAEQGRLEEIIQAHDGHNLNVQLERAADALRLPDWDAKIANLSGGERRRVALCRLLLEKPDMLLLDEPTNHLDAESVAWLERFLHDFEGTVVAITHDRYFLDNVAGWILELDRGEGIPWEGNYSSWLEQKDQRLAQEASQEAARRKSIEKELEWVRQGTKGRQSKGKARLARFEELNSTEYQKRNETNELFIPPGPRLGDKVLEVSNLRKSYGDRLLIDDLSFSIPKGAIVGIIGPNGAGKSTLFRMISGQEQPDSGTITLGETVKLASVDQFRDSMDNSKTVWEEVSGGLDIMKIGNTEMPSRAYVGRFNFKGVDQGKRVGELSGGERGRLHLAKLLQVGGNMLLLDEPTNDLDIETLRALENALLEFPGCAMVISHDRWFLDRIATHILDYQDEGKVEFFEGNFTEYEEYKKRTLGADALEPKRIKYKRIA-

General information: TITO was launched using: RESULT: Template: 3J5S.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain D - contact count / total energy / energy per contact / energy per residue : 2676 -124845 -46.65 -226.58 target 2D structure prediction score : 0.61 Monomeric hydrophicity matching model chain D : 0.94 3D Compatibility (PKB) : -46.65 2D Compatibility (Sec. Struct. Predict.) : 0.61 1D Compatibility (Hydrophobicity) : 0.94 QMean score : 0.554

(partial model without unconserved sides chains): PDB file : Tito_3J5S.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3J5S-query.scw PDB file : Tito_Scwrl_3J5S.pdb: