Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MSEQEKKTPLLHIENLRVSFKGEDKQYIETVKGISFDIPTNTTVALVGESGSGKSVTSLATMGLLPVGQSKIDEKSKIIFEGKDLLGLSRTEMRKICGKDIAMIFQEPMSSLNPVFTVGNQIAEVLCLHMGMSRKQARQRVLELLKEVGIPSPETKIDAYPNQLSGGQQQRVMIAMAIACEPKLLIADEPTTALDVTIQKQIIDLLESLRQRRQMSMLFITHDLALVGEIADQVIVMRHGEIREQGTAEQVLEQPKDVYTRALLYCRPQMSQRPYRLPVTSDFMRQENNILVEQSFDVSEIPERKRGLNGDEKIILEVKDLKKSFYSRKGLFGKEEFQVVKGVSFKLAKGKTLGLVGESGSGKTTVGLLLMRLHQASGGQALIEGKDILSLTEKEFAKYQRKIQIIFQNPYASLNPRFTIGQILLEPMQIHGIGKDDAERKQIALGLLERVNLLEQAYYRYPHEFSGGQRQRIAIARCLTLKPEILICDESVSALDVSVQAQVLNLLQDLQDEFGLSYIFISHDLSVVKYISDQVMVMNHGEVVEIANSDELYAHPQYDYTKRLLQAIPQGIQHVS 5X40 Chain:B ((14-255)) -------TPILAAEALTYAFPGG----VKALDDLSLAVPKGESLAILGPNGAGKSTLLLHLNGTL-------RPQSGRVLLGGTATGHSRKDLTG-WRRRVGLVLQDADDQLFAT-TVFEDVS-FGPLNLGLSEAEARARVEEALAALSISDLR---DRPTHMLSGGQKRRVAIAGAVAMRPEVLLLDQPTAGLDLAGTEQLLTLLRGLRA-AGMTLVFSTHDVELAAALADRVALFRTGRVLAEGAAEAVL---SDRATLAKVALRPPL------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

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 B - contact count / total energy / energy per contact / energy per residue : 1269 -152440 -120.13 -629.92 target 2D structure prediction score : 0.70 Monomeric hydrophicity matching model chain B : 0.64 3D Compatibility (PKB) : -120.13 2D Compatibility (Sec. Struct. Predict.) : 0.70 1D Compatibility (Hydrophobicity) : 0.64 QMean score : 0.596

(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: