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

General information: TITO was launched using: RESULT: Template: 3PUY.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 -162143 -139.78 -698.89 target 2D structure prediction score : 0.64 Monomeric hydrophicity matching model chain A : 0.74 3D Compatibility (PKB) : -139.78 2D Compatibility (Sec. Struct. Predict.) : 0.64 1D Compatibility (Hydrophobicity) : 0.74 QMean score : 0.616

(partial model without unconserved sides chains): PDB file : Tito_3PUY.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3PUY-query.scw PDB file : Tito_Scwrl_3PUY.pdb: