Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MRNNDNIRILTNPSVSHGEPLHISEKQPATIPEVLYRTATELGDTKGIIYLQPDGTEVYQSYRRLWDDGLRIAKGLRQSGLKAKQSVILQLGDNSQLLPAFWGCVLTGVVPAPLAVPPTYAESSSGTQKLKDAWTLLDKPAVITDRGMHQEMLDWAKEQGLEGFRAIIVEDLLSAEADTDWHQSSPEDLALLLLTSGSTGTPKAVMLNHRNIMSMVKGIIQMQGFTREDITFNWMPFDHVGGIGMLHLRDVYLGCQEINVSSETILMEPLKWLDWIDHYRASVTWAPNFAFGLVTDFAEEIKDKKWDLSSMRYMLNGGEAMVAKVGRRILELLEPHGLPADAIRPAWGMSETSSGVIFSHEFTRAGTSDDDHFVEIGSPIPGFSMRIVNDHNELVEEGEIGRFQVSGLSVTSGYYQRPDLNESVFTEDGWFETGDLGFLRNGRLTITGRTKDAIIINGINYYSHAIESAVEELPEIETSYTAACAVRLGQNSTDQLAIFFVTSAKLNDEQMSQLLRNIQSHVSQVIGVTPEYLLPVQKEEIPKTAIGKIQRTQLKTSFENGEFDHLLHKPNRMNDAVQDEGIQQADQVKRVREEIQKHLLTCLTEELHVSHDWVEPNANIQSLGVNSIKMMKLIRSIEKNYHIKLTAREIHQYPTIERLASYLSEHEDLSSLSADKKGTDTYKTEPERSQATFQPLSEVQKGLWTLQKMSPEKSAYHVPLCFKFSSGLHHETFQQAFGLVLNQHPILKHVIQEKDGVPFLKNEPALSIEIKTENISSLKESDIPAFLRKKVKEPYVKENSPLVRVMSFSRSEQEHFLLVVIHHLIFDGVSSVTFIRSLFDTYQLLLKGQQPEKAVSPAIYHDFAAWEKNMLAGKDGVKHRTYWQKQLSGTLPNLQLPNVSASSVDSQFREDTYTRRLSSGFMNQVRTFAKEHSVNVTTVFLSCYMMLLGRYTGQKEQIVGMPAMVRPEERFDDAIGHFLNMLPIRSELNPADTFSSFISKLQLTILDGLDHAAYPFPKMVRDLNIPRSQAGSPVFQTAFFYQNFLQSGSYQSLLSRYADFFSVDFVEYIHQEGEYELVFELWETEEKMELNIKYNTGLFDAASISAMFDHFVYVTEQAMLNPSQPLKEYSLLPEAEKQMILKTWNATGKTYPYITFHELFEQQAKKTPDRAAVSYEGQTLTYRELDEKSTQLAIYLQAHGVGPDRLAGIYVDRSLDMLVGLLAILKAGGAYVPLDPSYPAERLEYMLEDSEVFITLTTSELVNTLSWNGVTTALLDQDWDEIAQTASDRKVLTRTVTPENLAYVIYTSGSTGKPKGVMIPHKALTNFLVSMGETPGLTAEDKMLAVTTYCFDIAALELFLPLIKGAHCYICQTEHTKDVEKLKRDIRAIKPTVMQATPATWKMLFYSGWENEESVK-----ILCGGEAL-PETLKRYFLDTGS--EAWNMFGPTETTIWSAVQRIN--VECSHATIGRPIA-----NTQIYITDSQLAPVPAGVPGELCIAGDGVAKGYYKKEELTDSRFIDNPFEPGSKLYRTGDMARWLTGGRIEYIGRIDNQVKIRGFRIELGDIESRLSEHPGILECVVVADMDNLAAYYTAKHANASLTARELRHFVKNALPAYMVPSYFIQLDHMPLTPNGKIDRNSLKNIDLSGEQLKQRQTSPKNIQDTVFTIWQEVLKTSDIEWDDGFFDVGGDSLLAVTVADRIKHELSCEFSVTDLFEYSTIKNISQYITEQRMGDASDHIPTDPAAHIEDQSTEMSDLPDYYDDSVAIIGISCEFPGAKNHDEFWENLRDGKESIAFFNKEELQRFGISKEIAENADYVPAKASIDGKDRFDPSFFQISPKDAEFMDPQLRMLLTHSWKAIEDAGYAARQIPQTSVFMSASNNSYRALLPSDTTESLETPDGYVSWVLAQSGTIPTMISHKLGLRGPSYFVHANCSSSLIGLHSAYKSLLSGESDYALVGGATLHTESNIGYVHQPGLNFSSDGHIKAFDASADGMIGGEGVAVVLLKKAADAVKDGDHIYALLRGIGVNNDGADKVGFYAPSVKGQADVVQQVMNQTKVQPESICYVEAHGTGTKLGDPIELAALTNVYRQYTNKTQFCGIGSVKTNIGHLDTAAGLAGCIKVVMSLYHQELAPSVNYKEPNPNTDLASSPFYVVDQKKTLSREIKTHRAALSSFGLGGTNTHAIFEQFKRDSDKGKIDGTCIVPISAKNKERLQEYAEDILAYLERRGFENSQLPDFAYTLQVGREAMEHRVVFIADHVNELKQRLTDFINGNTAIEGCFQGSKHNAREVSWLTEDEDSAELIRKWMAKGKVNKLAEMWSKGAHIDWMQLYKGERPNRMSLPTYPFAKERYWPSQDDRKPVAQISGNQTGIGSIHPLLHQNTSDFSEQKFSSVFTGDEFFLRDHVVRGKPVLPGVAYLEMAYAAINQAAGSEIGQDVRIRLNHTVWVQPVVVDRHSAQVDISLFPEEDGKITFDIYSTQEDGDDPVIHSQGSAELASAAETPVADLTEMSRRCGKGKMSPDQFYEEGRSRGMFHGPAFQGIKNVNIGNREVLAQLQLPEIVSGTNEQFVLHPSIMDSALQTATICIMQELTDQKLILPFALEELEVIKGCSSSMWAYARLSDSDHSGGVVQKADIDVIDESGTVCVRIKGFSTRVLEGEVHTSKPSTRHERLMLEPVWEKQNEEREDEDLSYTEHIIVLFETERSVTDSIASHMKDARVITLNEAVGHIAERYQCYMQNIFELLQSKVRKLSAGRIIIQAIVPLEKEKQLFAGVSGLFKTAEIEFSKLTAQVIEIEKPEEMIDLHLKLKDDSRRPFDKQIRYEAGYRFVKGWREMVLPSADTLHMPWRDEGVYLITGGAGSLGLLFAKEIANRTGRSTIVLTGRSVLSEDKENELEALRSIGAEVVYREADVSDQHAVRHLLEEIKERYGTLNGIIHGAGSSKDRFIIHKTNEEFQEVLQPKVSGLLHVDECSKDFPLDFFIFFSSVSGCLGNAGQADYAAANSFMDAFAEYRRSLAASKKRFGSTISFNWPLWEEGGMQVGAEDEKRMLKTTGMVPMPTDSGLKAFYQGIVSDKPQVFVMEGQLQKMKQKLLSAGSKAKRNDQRKADQDQGQTRKLEAALIQMVGAILKVNTDDIDVNTELSEYGFDSVTFTVFTNKINEKFQLELTPTIFFEYGSVQSLAEYVVAAYQGEWNQDATAKGKDERTNLVHSLSSLEASLSNMVSAILKVNSEDIDVNTELSEYGFDSVTFTVFTNKINEEFQLELTPTIFFEYGSLHSLAEYLTVEHGDTLVQEREKPEGQEELQTKSSEAPKITSRRKRRFTQPIIAKAERNKKQAADFEPVAIVGISGRFPGAMDIDEFWKNLEEGKDSITEVPKDRWDWREHYGNPDTDVNKTDIKWGGFIDGVAEFDPLFFGISPREADYVDPQQRLLMTYVWKALEDAGCSPQSLSGTGTGIFIGTGNTGYKDLFHRANLPIEGHAATGHMIPSVGPNRMSYFLNIHGPSEPVETACSSSLVAIHRAVTAMQNGDCEMAIAGGVNTILTEEAHISYSKAGMLSTDGRCKTFSADANGYVRGEGVGMVMLKKLEDAERDGNHIYGVIRGTAENHGGRANTLTSPNPKAQADLLVRAYRQADIDPSTVTYIEAHGTGTELGDPIEINGLKAAFKELSNMRGESQPDVPDHRCGIGSVKSNIGHLELAAGISGLIKVLLQMKHKTLVKSLHCETLNPYLQLTDSPFYIVQEKQEWKSVTDRDGNELPRRAGISSFGIGGVNAHIVIEEYMPKANSEHTATEQPNVIVLSAKNKSRLIDRASQLLEVIRNKKYTDQDLHRIAYTLQVGREEMDERLACVAGTMQELEEKLQAFVDGKEETDEFFRGQSHRNKETQTIFTADEDMALALDAWIRKRKYAKLADLWVKGVSIQWNTLYGETKPRLISLPSYPFAKDHYWVPAKEHSERDKKELVNAIEDRAACFLTKQWSLSPIGSAVPGTRTVAILCCQETADLAAEVSSYFPNHLLIDVSRIENDQSDIDWKEFDGLVDVIGCGWDDEGRLDWIEWVQRLVEFGHKEGLRLLCVTKGLESFQNTSVRMAGASRAGLYRMLQCEYSHLISRHMDAEEVTDHRRLAKLIADEFYSDSYDAEVCYRDGLRYQAFLKAHPETGKATEQSAVFPKDHVLLITGGTRGIGLLCARHFAECYGVKKLVLTGREQLPPREEWARFKTSNTSLAEKIQAVRELEAKGVQVEMLSLTLSDDAQVEQTLQHIKRTLGPIGGVIHCAGLTDMDTLAFIRKTSDDIQRVLEPKVSGLTTLYRHVCNEPLQFFVLFSSVSAIIPELSAGQADYAMANSYMDYFAEAHQKHAPIISVQWPNWKETGMGEVTNQAYRDSGLLSITNSEGLRFLDQIVSKKFGPVVLPAMANQTNWEPELLMKRRKPHEGGLQEAALQSPPARDIEEADEVSKCDGLLSETQSWLIDLFTEELRIDREDFEIDGLFQDYGVDSIILAQVLQRINRKLEAALDPSILYEYPTIQRFADWLIGSYSERLSALFGGRISDASAPLENKIEAEASVPGKDRALTPQIQAPAILSPDSHAEGIAVVGLSCRFPGAETLESYWSLLSEGRSSIGPIPAERWGCKTPYYAGVIDGVSYFDPDFFLLHEEDVRAMDPQALLVLEECLKLLYHAGYTPEEIKGKPVGVYIGGRSQHKPDEDSLDHAKNPIVTVGQNYLAANLSQFFDVRGPSVVVDTACSSALVGMNMAIQALRGGDIQSAIVGGVSLLSSDASHRLFDRRGILSKHSSFHVFDERADGVVLGEGVGMVMLKTVKQALEDGDIIYAVVKAASVNNDGRTAGPATPNLEAQKEVMKDALFKSGKKPEDISYLEANGSGSIVTDLLELKAIQSVYRSGHSSPLSLGSIKPNIGHPLCAEGIASFIKVVLMLKERRFVPFLSGEKEMAHFDQQKANITFSRALEKWTDSQPTAAINCFADGGTNAHVIVEAWEKDEKHAIKRSPISPPQLKKRMLSPGEPKLEAETSKMTAANIWDTYEVEV 4D4I Chain:A ((31-515)) --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------SIHQLFETQVERTPEAVAVLSEQGQLTYEELNTKANQLAHYLRTLGVKSETLVGVCVDRSLEMVIGLLAILKAGGAYVPLDPTYPRERLTYMVQDAQISVLVTQTQWSNLISDYQGQVICLDSQWAKIASYSQEN--LVNTVNPENLAYVIYTSGSTGKPKGVMIEHQSLVNFTKLAIAQYQITTSDRTLQFVSISFDVAAEEIYVTLCSGATLILRTEEMISSIPSFVQKSQDWQITVWSLPTAYWHLLVNELVKSKIALPDSLRLVIIGGERVQPELVRMWFKNVGNFPELINVYGPTEGTIAVSLCRLSQLTESQRNRTEIPIGKSLGENISVYVLDETLKTVPPETPGEIYIGGTALARGYLNRPELTAQKFIQDPFSPSERLYKTGDLGRYLADGNLEYLGRVDHQVKINGFRVELGEIETVLLQHHQVAQAVVIDR--RLVAYLVPHSTEENLTVT-LQQFLKNKLPSYMIPATFVV---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------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General information: TITO was launched using: RESULT: Template: 4D4I.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 : 2663 -325021 -122.05 -701.99 target 2D structure prediction score : 0.60 Monomeric hydrophicity matching model chain A : 0.55 3D Compatibility (PKB) : -122.05 2D Compatibility (Sec. Struct. Predict.) : 0.60 1D Compatibility (Hydrophobicity) : 0.55 QMean score : 0.523

(partial model without unconserved sides chains): PDB file : Tito_4D4I.pdb: (Unconserved sides chains are recalculated) : Sequence: align-4D4I-query.scw PDB file : Tito_Scwrl_4D4I.pdb: