Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MIKFDNIQIKYGDFVAIDNLNLDIHEGEFFTFLGPSGCGKSTTLRALVGFLDPSSGSIEVNGTDVTHLEPEKRGIGIVFQSYALFPTMTVFDNIAFGLKVKKVAPDVIKAKVSAVAAKIKISDQQLQRNVSELSGGQQQRVALARALVLEPKILCLDEPLSNLDAKLRVDLRKELKRLQKELGITTLYVTHDQEEALTLSDRIAVFNNGYIEQVGTPVEIYHNSQTEFVCDFIGDINVLTDETVHEVLLKNTSVFLEDKKGYIRLEKVRFNRETKQDFILKGTIIDVEFSGVTIHYTIKVSESQILNVTSIDSQAAIRSVGESVELFITPSDVLQF 3PUX Chain:A ((4-235)) -VQLQNVTKAWGEVVVSKDINLDIHEGEFVVFVGPSGCGKSTLLRMIAGLETITSGDLFIGEKRMNDTPPAERGVGMVFQSYALYPHLSVAENMSFGLKLAGAKKEVINQRVNQVAEVLQLA-HLLDRKPKALSGGQRQRVAIGRTLVAEPSVFLLDEPLSNLDAALRVQMRIEISRLHKRLGRTMIYVTHDQVEAMTLADKIVVLDAGRVAQVGKPLELYHYPADRFVAGFIG------------------------------------------------------------------------------------------------------

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 : 1169 -162932 -139.38 -702.29 target 2D structure prediction score : 0.65 Monomeric hydrophicity matching model chain A : 0.74 3D Compatibility (PKB) : -139.38 2D Compatibility (Sec. Struct. Predict.) : 0.65 1D Compatibility (Hydrophobicity) : 0.74 QMean score : 0.613

(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: