Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MLTLENVSKTYKGGKKAVNNVNLKIAKGEFICFIGPSGCGKTTTMKMINRLIEPSAGKIFIDGENIMDQDPVELRRKIGYVIQQIGLFPHMTIQQNISLVPKLLKWPEQ---QRKERARELLKLVDMGPEYVDRYPHELSGGQQQRIGVLRALAAEPPLILMDEPFGALDPITRDSLQEEFKKLQKTLHKTIVFVTHDMDEAIKLADRIVILKAGEIVQVGTPDDILRNPADEFVEEFIGKERLIQSSSPDVERVDQIMNTQPVTITADKTLSEAIQLMRQERVDSLLVVNDERVLQGYVDVEIIDQCRKKANLVSEVLHEDIYTVLGGTLLRDTVRKILKRGVKYVPVVDEDRRLIGIVTRASLVDIVYDSLWGEEKQLAALS 3PUX Chain:A ((6-248)) ---LQNVTKAW-GEVVVSKDINLDIHEGEFVVFVGPSGCGKSTLLRMIAGLETITSGDLFIGEKRMNDTPPAE--RGVGMVFQSYALYPHLSVAENMSFGLKLAGAKKEVINQRVNQVAEVLQLAHL----LDRKPKALSGGQRQRVAIGRTLVAEPSVFLLDEPLSNLDAALRVQMRIEISRLHKRLGRTMIYVTHDQVEAMTLADKIVVLDAGRVAQVGKPLELYHYPADRFVAGFIGSPK---------------MNFLPVKVTA--------------------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 3PUX.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 : 1160 -73256 -63.15 -305.23 target 2D structure prediction score : 0.68 Monomeric hydrophicity matching model chain A : 0.71 3D Compatibility (PKB) : -63.15 2D Compatibility (Sec. Struct. Predict.) : 0.68 1D Compatibility (Hydrophobicity) : 0.71 QMean score : 0.589

(partial model without unconserved sides chains): PDB file : Tito_3PUX.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3PUX-query.scw PDB file : Tito_Scwrl_3PUX.pdb: