Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MRWRSNVKKITKQLTLSLKNPFIYHHVVYGQNVLPGLAYIDIIYQIFREHGFSCSELQLRNLSIYQPLTAEQDAVIVLNIQCAEKKEGQWQITAKGIEKRDGKEASEEKLYMKADMHADSPAIFEETLDLSQIKASAQNVVQLDDVYEQCRRQELVHSEYMKAKGCIYEEEDGVLLELSLGSEAMLHAEGFMFHPTLIDGSGVGANHLLTSLLKGEQRLYLPLFYESFSASALLQTDCMTRIKRSSVRREKELIYVTLEFFNASGEKVAELKNFTSKLVREAELISGKHQDAQETQMTRADTAERDKPADMVSSPVNSYSEAEQFVSQLIAEKINKPVEQVEKQVGYYQMGLNSSGLLEVVETISDKIGESLSPTLLFEHTTIAELSAFLAEEYAEHFSAAGSLGQNERARVSDSINDHKTVEGSRPAPIEAAGDIAIIGLAGRYPKAANIHEFWNNLKEGKDCVSEIPESRWDWQRLEGITSPSGKDISKWGGFIDDPDCFDPQFFRITPREAETMDPQERLFLETCWETIEDAGYTPKTLAKPKGRNKRQHVGVFAGVMHKDYTLVGAEEASAENVFPLSLNYAQIANRVSYFCNFHGPSMAVDTVCSSSLTAVHLALESIRHGECDVALAGGVNLSLHPNKYMTYGVWDMFSTDGHCRTFGKDGDGYVPAEGIGAVLLKPLRQAEEDGDRIYAVIKGSAVNHVGTVSGISVPSPVSQADLIETCLEKTGIDPRTISYVEAHGTGTSLGDPIEIQGLVKAFRQYTQDRQFCSIGSVKSNIGHAESAAGISGLSKVALQLHHQKLVPSLHSEELNPYVDFEKSPFYVQHETETWKQPVIKENGEDVPYPRRAGISSFGATGSNAHIILEEHIPQAAEQDVSLSSDSDISAVIPLSARNQERLRVYAKRLLDFLHDGIQIRDLAYTLQVGREPMEERVSFLASGIQELSDQLKAFIEGRKAIQHCWKGRVSRGSEPSRPAESVHKLLEQRKLDQIAEQWANGSGVDWKLLYEGSKPKRISLPTYPFERVRYWVPKAEKKTDRSKQERHILHPLLHQNVSDISGVRFRSAFTGREFFLKDHVIKGEHVLPGAALLEMVRAAVERAAADQFPTGFRLRNIVWVRPFAVTEQQKDIDVRLYPEENGEITFEICRDPESAEESPIVYGQGSAVLCEAGENPVINIEELKASYNGRTLSPFDCYEAYTEMGIHYGDSHRAIDSLYAGENGVLVKLTMPPVISDTEDHYILHPSMIDSAFQASIGLRLGGATSLEDRKAMLPFAIQDVRIFKGCEASMWARITYSEGSTAGDRMQKLDIDLCNEEGQVCVRLTSYSARVLETDQEGPSEANDTLLFEHIWEERAAERQELIEYDTYKVVVCDVGEQMESLQNHLDCTVLQHDTETIDERFEGYAIQLFEEIKQLMHSKTGGHTFIQVAVPALDEPQLLSGLTGLLKTAELENPKLTGQLIEIETGMSAGELFEILEENRRYPRDTHIRHWQGKRFVSKWKEVSGEHLSADMPWKDKGVYLITGGAGGLGFIFATEIANQTNDAVVILTGRSPLDERKKKKLKALQKLGIQAIYRQADLADKQTVDALLKETQNVYGDLDGIIHSAGLIKDNFIMKKKKEEVQTVLAPKVAGLIHLDEATKDIPLDFFILFSSGAGAVGSAGQADYAMANAFMNAFSEYRNGQAELHKRYGKTLSVCWPLWKDGGMQIDAETARMLKRETGMVAMETDRGIQALYHGWTSGKPQVLVASGVTDRIRAFLHETGHGKGQSHNIKKSSLNQEAEKADMIGEIDEEILREKAENYFKQVLSSVIKLPAGQIDAEAPLEDYGIDSIMIMHVTGQLEKVFGSLSKTLFFEYQDIRSLTRYFIDSRREKLLDILGFETGKPSVERKSEPEKQEIPVIPRKSGFLPLQDKEQKQVREKETEEIAIIGISGRYPQADNIDELWEKLRDGRDCITEIPADRWDHSLYYDEDKDKPGKTYSKWGGFMKDVDKFDPQFFHISPREAKLMDPQERLFLQCVYETMEDAGYTREHLGRKRDAELGGSVGVYVGVMYEEYQ--LYGAQEQVRGRSLALTGNPSSIANRVSYYFDFHGPSIALDTMCSSSLTAIHLACQSLQRGECEAAFAGGVNVSIHPNKYLMLGQNKFMSSKGRCESFGQGGDGYVPGEGVGAVLLKPLSKAVEDGDHIYGIIKGTAINHGGKTNGYSVPNPNAQADVIKKAFVEAKVDPRTVSYIEAHGTGTSLGDPIEITGLSKVFTQETDDK-----QFCAIGSAKSNIGHCESAAGIAGVTKVLLQMKYRQLAPSLHSNVLNPNIDFLNSPFKVQQELEEWKRPIISVNGKD-IELPRIAGVSSFGAGGVNAHILIEEYAPEPVEERLPARKQPAVIVLSAKNEERLQKRAERLLHAIREQTYVEADLHRIAYTLQVGREAMKERLAFVAETMQELEEKLYECISGTENREYVYRGQVKSNKEAIAAFAADEDMSKTIEAWLQKGKYAKVLDLWVRGLRIDWSTLYQDQKPRRISLPAYPFARDRYWIDVNAKAEEKRTEEPFAPVQPVIPKPSVDREASGKPANITLQPLMTNQDRLERVPSDTETETITAEALCDELTAGLAEVLYMDQNEIDPDEAFIDIGMDSITGLEWIKAINKQYGTSLNVTKVYDYPTTRDFAVYLAHELSTQAGEKKQTETYTPIRQKTVVPAAKPANISLQPLEHHQPVQEEAEETIQYAAAEISASRQYTVAIETLHENLRESIADVLYMEPYEVDIDEAFIDIGMDSITGLEWIKAVNKQYGTSFTVTRVYDYPTIRDFAEMLKSELGTHLDRKIEHTDSFEAAQQKPAASSHPKPAERPLQPVQHPIKKEHEKKTVPVLQDRPEDAIAIVGMSGRYPGARNVREYWDNLVHARNAIRDIPTSRWDVDKYYDPVLNKKGKVYCKSMGMLDDIEHFDPLFFNIPPSEAELMDPQHRIFLQEGYKAFEDAGYNARTLNEKKCGVYLGIMSNEYGVMLNRQSRANATGNSFAIAAARIPYFLNLKGPAIPIDTACSSSLVGTHLARQALINKEIDMALVGGVSLYLTPESYMSMCEAGMLSPDGQCKAFDNGANGFVPGEGAGALVLKRLKDAEADRDHIYGIIIGSGINQDGKTNGITAPSAKSQMDLERDIYETYGIHPESISYVEMHGTGTKQGDPIELEALSTVFQEKTDKKQFCAIGSVKSNIGHTSAAAGVAGVQKVLLCMNHKTLVPTLNFTTPNEHFEFEHSPLYVNTELKPWETADGKPRRACVSSFGYSGTNAHIVIEEYQPEKRNDRLTKQHRSALFVLSAKKEKQLKAYAEAMKDFVTSNEDIDLEDMAYTLQTGREAMDYRMAFLADSREMLIKALDDYLAEMPNGSIFAAHVKTKKSEIKLFETDHDAKALLQTWIEKKRLEKVAELWVKGLQIDWNKLYGEYTPRRISLPAYPFAEEYYWLPTQEGEPETIATAMPQFELMPKRCFLRKQWQPCPIEPAEMTNQTVAILANEETMALAEELSAYFSTYRIFDSQELDRVSAADYEHVAGAIDLIGCGTSHEHSMGWINWLQKLIEQGRASKHHLTVLGVTKGLEAYANEGVLLSGASRAGLYRMLQSEYSHLTSRHADMECEASHEELARLIAVEYYAKSTESEVCYRNGQRYRAYLTEQPAEAALSHKQVSFSTDKVLLITGGTRGLGLLCARHFVKTYGVKRLVLIGREELPPRDQWNSVKISSLAEKIKAVQELEDMGAQVQVLSLDLTDRVAVEQSLKTIHETMGAIGGVIHCAGMVNKQNPAFIRKSLEEIGQVLEPKVEGLQTLFDLLQDEPLAFFTLFSSVSAAIPALAAGQADYAMANAFMDYFAEAHQDKCPIVSIQWPNWKETGLGEVRSKALEQTGLISLTNDEGLQLLDQILSDRQYAVVLPAVPDTNVWKPDKLMQPSLPVEALSHPETKEQTSTRNLFPETVDWLVTLFSDELKIAAEDFETDEPFQEYGIDSIILAQLVQQMNQQLNGDIDPSILFEYPTIESFAHWLISKYDISAVLQPSVPEKQTPLKPQSAMKQKLVPEQRPQQISHEKTALLAEDIAIIGLSCRFPGAETLEEYWDLIRDGRSAIAPVPPERFGNSSSNYAGLIDEMNRFDHDFFMMSESDVRAMDPQALAVLEESLKLWYHAGYTEKEVKGMRAGVYIGGRSQHKPDPASLSKAKNPIVAGGQNYLAANISQFFDLKGPSIVLDTACSSALVGLNMAIQALRSGDIEAAVVGGVSLLDADAHRMFHERGLLCDKPSFHIFDKRADGVILGEGVGMVLVKTVNQAVEDGDSIYAVIKAAAINNDGRTAGPSSPNLEAQKDVMLSALEKSGKKTEEISYLEANGSGSAVTDLLELKAIQSIYRSESKAPLGLGSVKPNIGHPLCAEGIASLIKVALMLKHRQLVPFLSGNENMPYFDIEKTDLYFSRSQAEWKETTPAAAINCFADGGTNAHLIIEGWRDSAERPIRRKPLPLPELNRQPVLIKPSAQNVQKKVHSDTGASKDMFWKTFK 4NA2 Chain:A ((5-613)) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------EPVAIVGISGRFPGAMDIDEFWKNLEEGKDSITEVPKDRWDWREHYGNPDTDVNKTDIKWGGFIDGVAEFDPLFFGISPREADYVDPQQRLLMTYVWKALEDAGCSPQSLS-------GTGTGIFIGTGNTGYKDLFHRANLPIEGHAATGHMIPSVGPNRMSYFLNIHGPSEPVETA-SSSLVAIHRAVTAMQNGDCEMAIAGGVNTILTEEAHISYSKAGMLSTDGRCKTFSADANGYVRGEGVGMVMLKKLEDAERDGNHIYGVIRGTAENHGGRANTLTSPNPKAQADLLVRAYRQADIDPSTVTYIEAHGTGTELGDPIEINGLKAAFKELSNMRPDVPDHRCGIGSVKSNIGHLELAAGISGLIKVLLQMKHKTLVKSLHCETLNPYLQLTDSPFYIVQEKQEWK----SVTDRDGNELPRRAGISSFGIGGVNAHIVIEEYMP-----------QPNVIVLSAKNKSRLIDRASQLLEVIRNKKYTDQDLHRIAYTLQVGREEMDERLACVAGTMQELEEKLQAFVDGK-----FFRGQSHRNKETQTIFTADEDMALALDAWIRKRKYAKLADLWVKGVSIQWNTLYGETKPRLISLPSYPFAKDHYWV-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 4NA2.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 : 3553 -252113 -70.96 -433.93 target 2D structure prediction score : 0.60 Monomeric hydrophicity matching model chain A : 0.57 3D Compatibility (PKB) : -70.96 2D Compatibility (Sec. Struct. Predict.) : 0.60 1D Compatibility (Hydrophobicity) : 0.57 QMean score : 0.536

(partial model without unconserved sides chains): PDB file : Tito_4NA2.pdb: (Unconserved sides chains are recalculated) : Sequence: align-4NA2-query.scw PDB file : Tito_Scwrl_4NA2.pdb: