Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MTDALVLRDLSKTYRNGFQALKGINLTVPEGEFYALLGPNGAGKSTTIGIISSLTKKTSGTVEIFGHNLDT---HPSLAKQQLGVVPQEFN-FGQFEKAFDILVTQAGYYGIHRKIAEKRAEHYLEKLGLWEKRNIQARMLSGGMKRRLMIARAMMHEPKLLILDEPTAGVDIELRRSMWDFLTEMNENGTSIILTTHYLEEAEMLCRQIAIIDRGVIKEDTSMKSFLNQLSEESFIFDLAEPIAPLQLNIIGVKFNLIDGSTLEVTMDKAHTLNDLFQLLESQGIRVRSMRNKSNRLEELFVKMVEKNLEGAAK 5X40 Chain:A ((13-244)) MTPILAAEALTYAFPGGVKALDDLSLAVPKGESLAILGPNGAGKSTLLLHLNGTLRPQSGRVLLGGTATGHSRKDLTGWRRRVGLVLQDADDQLFATTVFEDVSFGPLNLGLSEAEARARVEEALAALSISDLRDRPTHMLSGGQKRRVAIAGAVAMRPEVLLLDQPTAGLDLAGTEQLLTLLRGLRAAGMTLVFSTHDVELAAALADRVALFRTGRVLAEGAAEAVLSDRA-----------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 5X40.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 : 1198 -37343 -31.17 -163.79 target 2D structure prediction score : 0.62 Monomeric hydrophicity matching model chain A : 0.71 3D Compatibility (PKB) : -31.17 2D Compatibility (Sec. Struct. Predict.) : 0.62 1D Compatibility (Hydrophobicity) : 0.71 QMean score : 0.540

(partial model without unconserved sides chains): PDB file : Tito_5X40.pdb: (Unconserved sides chains are recalculated) : Sequence: align-5X40-query.scw PDB file : Tito_Scwrl_5X40.pdb: