Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------MNTFVDAARSFRTQFDLNFSEKIIVDFFAGGGGASTGLEMGLNRPVYVAVNHNPKAISMHEANHPHAKHYIQDVFAVDPI------------DICDGHQVGWFHASPDCTHHSQAAGGQPRKKEIRD--LSWVVLKFAGKVKPDVISLENVKQILGWGPLIAKRDKATGRVITLDKININGKKVNRIAEPGERVPRHNQFLVPNPKKKGKTWKHFVRSLEQLGYEVEWQKNIIAADFGAPTKRERLFLIARCDGQPIVWPEKYFSKKPKGNLKKWRSTVECVDFSDLGNSIFDRPQGPLADATLKRIAKGIQKYVIETKEPFFV--NSSTPFIGRDFRTSFGHDIREPLATTTAGYGGHSSLISPILVP---------FITEFANASQQRNWSIDEPLSTICAQVKGGHHGLVTAKLSKDNYKGALRVAAFLINYYGNGDARSITEPMDTITTKDRLVLVTVWIKGEPWAIVDICI-----RMLKPRELFRAQGVPDSYVIEYGSDGKPLSKKDQVFMVGNSVSPYPMAAIARANNPFITQQIKGAA------ 3AV4 Chain:A ((67-1322)) PKCPECGQHLDDPNLKYQQHPEDAVDEPQMLTSEKLSYEDSPMHRFTSFSVYCSRGHLCPVDTGLIEKNVELYFSGCAKAIHDENPSMEGGINGKNLGPINQWWLSGFDGGEKVLIGFSTAFAEYILMEPSKEYEPIFGLMQEKIYISKIVVEFLQNNPDAVYEDLINKIETTVPPSTINVNRFTEDSLLRHAQFVVSQVESYDEAKDDDETPIFLSPCMRALIHLAGVSLGQRRATRAPTKATTTKLVYQIFDTFFSEQIEKRRRCGVCEVCQQPACLKRRCPNLAVKEADDDEEADDEMPSPKKLHQGKKKKQNKDRISWLGQPMKIERTYYQKVSIDEEMLEVGDCVSVIPDDSSKPLYLARVTALWEDKNGQMMFHAHWFCAGTDTVLGATSDPLELFLVGECENMQLSYIHSKVKVIYKAPSENWAMEGGKTYFFQLWYNQEYARFESPPKTQPTEDNKHKFCLSCIRLAELRQKEMPKVLEQIEEVDGRVYCSSITKNGVVYRLGDSVYLPPEAFTFNIKVKKDPVNETLYPEHYRKYSLDAPEPYRIGRIKEIHCGKKKGKVNEADIKLRLYKFYRPENTHRSYNGSYHTDINMLYWSDEEAVVNFSDVQGRCTVEYGEDLLESIQDYSQGGPDRFYFLEAYNSKTKNFEDPPNHARSKLPKLRTLDVFSGCGGLSEGFHQAGISETLWAIEMWDPAAQAFRLNNPGTTVFTEDCNVLLKLVMAGEVTNSLGQRLPQKGDVEMLCGGPPCQGFSGMNRFNSRTYSKFKNSLVVSFLSYCDYYRPRFFLLENVRNFV-------------------------------------------------SYRRSMVLKLTLRCLVRMGYQCTFG-VLQAGQYGVAQTRRRAIILAAAPGEKLP----LFPEPLHVFAPRACQLSVVVDDKKFVSNITRLSSGPFRTITVRDTMSDLPEIQNGASNSEIPYNGEPLSWFQRQLRGSHYQPILRDHICKDMSPLVAARMRHIPLFPGSDWRDLPNIQVRLGDGVIAHKLQYTFHDVKNGYSSTGALRGVCSCAEGKACDPESRQFSTLIPWCLPHTGNRHNHWAGLYGRLEWDGFFSTTVTNPEPMGKQGRVLHPEQHRVVSVRECARSQGFPDSYRFFG-------NILDRHRQVGNAVPPPLAKAIGLEIKLCLLSSARESASAAVKA

General information: TITO was launched using: RESULT: Template: 3AV4.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 : 2003 -3133 -1.56 -6.87 target 2D structure prediction score : 0.50 Monomeric hydrophicity matching model chain A : 0.60 3D Compatibility (PKB) : -1.56 2D Compatibility (Sec. Struct. Predict.) : 0.50 1D Compatibility (Hydrophobicity) : 0.60 QMean score : 0.225

(partial model without unconserved sides chains): PDB file : Tito_3AV4.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3AV4-query.scw PDB file : Tito_Scwrl_3AV4.pdb: