Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MTEYAIRLKDITKSYNMYAKPSDRFREALNPFKKSYHDVFYALKNVNVEIKKGEMIGFVGENGSGKSTMLKIITGVLTPTSGTMEIEGKISALLE-----LGSGFN-----PEYSGYENIYLNGMVLGFSREEVDEMVDDIIEFADIGDHIYQPVKTYSSGMFVRLAFAVAINVNPDILIVDEALAVGDLEFQLKCMEKFTEI-KNSGKTILFVSHDISSIRRFCDRSYWLKNGEVVEYGDTMEVTTNYENFLKKKSVKTVDRNKNQVERFAAPDIVDVTKAELLDKDKNPVDMLEQGEKLYVKVTYEVKDDTIKNPVLGIALRTVDNFYVCGLNTLLDGIKIPWKKGENIFYLEYEKLGLLAGEYYFDVAVFEENATVPLVYKTKYMNLFVSGSYIGEGIVVLDHKWEEGTHSNEI 2IT1 Chain:A ((16-221)) ---------------------------------------FTALNNINLKIKDGEFMALLGPSGSGKSTLLYTIAGIYKPTSGKIYFDEKDVTELPPKDRNVGLVFQNWALYPHMTVYKNIAFPLELRKAPREEIDKKVREVAKMLHIDKLLNRYPWQLSGGQQQRVAIARALVKEPEVLLLDEPLSNLDALLRLEVRAELKRLQKELGITTVYVTHDQAEALAMADRIAVIREGEILQVGTPDEV----------------------------------------------------------------------------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 2IT1.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 : 922 -36389 -39.47 -186.61 target 2D structure prediction score : 0.54 Monomeric hydrophicity matching model chain A : 0.64 3D Compatibility (PKB) : -39.47 2D Compatibility (Sec. Struct. Predict.) : 0.54 1D Compatibility (Hydrophobicity) : 0.64 QMean score : 0.535

(partial model without unconserved sides chains): PDB file : Tito_2IT1.pdb: (Unconserved sides chains are recalculated) : Sequence: align-2IT1-query.scw PDB file : Tito_Scwrl_2IT1.pdb: