Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MSKKSIQKVYALTPMQEGMLYHAMLDPHSSSYFTQLELGIHGAFDLEIFEKSVNELIRSYDILRTVFVHQQLQKPRQVVLAERKTKVHYEDISHADENRQKEHIERYKQDVQRQGFNLAKDILFKVAVFRLAADQLYLVWSNHHIMMDGWSMGVLMKSLFQNYEALRAGRTPANGQGKPYSDYIKWLGKQDNEEAESYWSERLAGFEQPSVLPGRLPVKKDEYVNKEYSFTWDETLVARIQQTANLHQVTGPNLFQAVWGIVLSKYNFTDDVIFGTVVSGRPSEINGIETMAGLFINTIPVRVKVERDAAFADIFTAVQQHAVEAERYDYVPLYEIQKRSALDGNLLNHLVAFENYPLDQELENGSMEDRLGFSIKVESAFEQTSFDFNLIVYPGKTWTVKIKYNGAAFDSAFIERTAEHLTRMMEAAVDQPAAFVREYGLVGDEEQRQIVEVFNSTKAELPEGMAVHQVFEEQAKRTPASTAVVYEGTKLTYRELNAAANRLARKLVEHGLQKGETAAIMNDRSVETVVGMLAVLKAGAAYVPLDPALPGDRLRFMAEDSSVRMVLIGNSYTGQAHQLQVPVLTLDIGFEESEAADNLNLPSAPSDLAYIMYTSGSTGKPKGVMIEHKSILRLVKNAGYVPVTEEDRMAQTGAVSFDAGTFEVFGALLNGAALYPVKKETLLDAKQFAAFLREQSITTMWLTSPLFNQLAAKDAGMFGTLRHLIIGGDALVPHIVSKVKQASPSLSLWNGYGPTENTTFSTSFLIDREYGGSIPIGKPIGNSTAYIMDEQQCLQPIGAPGELCVGGIGVARGYVNLPELTEKQFLEDPFRPGERIYRTGDLARWLPDGNIEFLGRIDNQVKVRGFRIELGEIETKLNMAEHVTEAAVIIRKNKADENEICAYFTADREVAVSELRKTLSQSLPDYMVPAHLIQMDSLPLTPNGKINKKELPAPQSEAVQPEYAAPKTESEKKLAEIWEGILGVKAGVTDNFFMIGGHSLKAMMMTAKIQEHFHKEVPIKVLFEKPTIQELALYLEENESKEEQTFEPIRQASYQQHYPVSPAQRRMYILNQLGQANTSYNVPAVLLLEGEVDKDRLENAIQQLINRHEILRTSFDMIDGEVVQTVHKNISFQLEAAKGREEDAEEIIKAFVQPFELNRAPLVRSKLVQLEEKRHLLLIDMHHIITDGSSTGILIGDLAKIYQGADLELPQIHYKDYAVWHKEQTNYQKDEEYWLDVFKGELPILDLPADFERPAERSFAGERVMFGLDKQITAQIKSLMAETDTTMYMFLLAAFNVLLSKYASQDDIIVGSPTAGRTHPDLQGVPGMFVNTVALRTAPAGDKTFAQFLEEVKTASLQAFEHQSYPLEELIEKLPLTRDTSRSPLFSVMFNMQNMEIPSLRLGDLKISSYSMLHHVAKFDLSLEAVEREEDIGLSFDYATALFKDETIRRWSRHFVNIIKAAAANPNVRLSDVDLLSSAETAALLEERHMTQITEATFAALFEKQAQQTPDHSAVKAGGNLLTYRELDEQANQLAHHLRAQGAGNEDIVAIVMDRSAEVMVSILGVMKAGAAFLPIDPDTPEERIRYSLEDSGAKFAVVNERNMTAIGQYEGIIVSLDDGKWRNESKERPSSISGSRNLAYVIYTSGTTGKPKGVQIEHRNLTNYVSWFSEEAGLTENDKTVLLSSYAFDLGYTSMFPVLLGGGELHIVQKETYTAPDEIAHYIKEHGITYIKLTPSLFHTIVNTASFAKDANFESLRLIVLGGEKIIPTDVIAFRKMYGHTEFINHYGPTEATIGAIAGRVDLYEPDAFAKRPTIGRPIANAGALVLNEALKLVPPGASGQLYITGQGLARGYLNRPQLTAERFVENPYSPGSLMYKTGDVVRRLSDGTLAFIGRADDQVKIRGYRIEPKEIETVMLSLSGIQEAVVLAVSEGGLQELCAYYTSDQDIEKAELRYQLSLTLPSHMIPAFFVQVDAIPLTANGKTDRNALPKPNAAQSGGKALAAPETALEESLCRIWQKTLGIEAIGIDDNFFDLGGHSLKGMMLIANIQAELEKSVPLKALFEQPTVRQLAAYMEASAVSGGHQVLKPADKQDMYPLSSAQKRMYVLNQLDRQTISYNMPSVLLMEGELDISRLRDSLNQLVNRHESLRTSFMEANGEPVQRIIEKAEVDLHVFEAKEDEADQKIKEFIRPFDLNDAPLIRAALLRIEAKKHLLLLDMHHIIADGVSRGIFVKELALLYKGEQLPEPTLHYKDFAVWQNEAEQKERMKEHEAYWMSVLSGELPELDLPLDYARPPVQSFKGDTIRFRTGSETAKAVEKLLAETGTTLHMVLHAVFHVFLSKISGQRDIVIGSVTAGRTNADVQDMPGMFVNTLALRMEAKEQQTFAELLELAKQTNLSALEHQEYPFEDLVNQLDLPRDMSRNPLFNVMVTTENPDKEQLTLQNLSISPYEAHQGTSKFDLTLGGFTDENGIGLQLEYATDLFAKETAEKWSEYVLRLLKAVADNPNQPLSSLLLVTETEKQALLEAWKGKALPVPTDKTVHQLFEETVQRHKDRPAVTYNGQSWTYGELNAKANRLARILMDCGISPDDRVGVLTKPSLEMSAAVLGVLKAGAAFVPIDPDYPDQRIEYILQDSGAKLLL-------KQEG------ISVPDSYTGDVILLDGSRTILSLPLDENDEGNPETAVTAENLAYMIYTSGTTGQPKGVMVEHHALVNLCFWHHDAFSMTAEDRSAKYAGFGFDASIWEMFPTWTIGAELHVIDEAIRLDIVRLNDYFETNGVTITFLPTQLAEQFMELENTSLRVLLTGGDKLKRAVKK-PYTLVNNYGPTENTVVATSAEIHPEEGSLSIGRAIANTRVYILGEGNQVQPEGVAGELCVAGRGLARGYLNREDETAKRFVADPFVPGERMYRTGDLVKWV-NGGIEYIGRIDQQVKVRGYRIELSEIEVQLAQLSEVQDAAVTAVKDKGGNTAIAA-YVTPETADIEALKSTLKETLPDYMIPAFWVTLNELPVTANGKVDRKALP--EPDIEAGSGEYKAPTTDMEELLAGIWQDVLGMSEVGVTDNFFSLGGDSIKGIQMASRLNQHGWKLEMKDLFQHPTIEELTQYVERAEGKQADQGPVEGEVILTPIQRWFFEKNFTNKHHWNQSVMLHAKKGFDPERVEKTLQALIEHHDALRMVYREENGDIVQVYKPIGESKVSFEIVDLYGSDEEMLRSQIKLLANKLQSSLDLRNGPLLKAEQYRTEAGDHLLIAVHHLVVDGVSWRILLEDFASGYMQAEKEESLVFPQKTNSFKDWAEELAAFSQSAHLLQQAEYWSQIAAEQVSPLPKDCETEQRIVKDTSSVLCELTAEDTKHLLTDVHQPYGTEINDILLSALGLTMKEWTKGAKIGINLEGHGREDIIPNVNISRTVGWFTAQYPVVLDISDADASAVIKTVKENLRRIPDKGVGYGILRYFTETAETKGFTPEISFNYLGQFDSEVKTDFFEPSAFDMGRQVSGESEALYALSFSGMIRNGRFVLSCSYNEKEFERATVEEQMERFKENLLMLIRHCTEKEDKEFTPSDFSAEDLEMDEMGDIFDMLEENLK 5ES5 Chain:A ((200-683)) -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------PIDKTFHQLFEQQVEMTPDHVAVVDRGQSLTYKQLNERANQLAHHLRGKGVKPDDQVAIMLDKSLDMIVSILAVMKAGGAYVPIDPDYPGERIAYMLADSSAAILLTNALHEEKANGACDIIDVHDPDSYS------------------ENTNNLPHVN-RPDDLVYVMYTSGSTGLAKGVMIEHHNLVNFCEWYRPYFGVTPADKALVYSSFSFDGSALDIFTHLLAGAALHIVPSERKYDLDALNDYCNQEGITISYLPTGAAEQFMQMDNQSFRVVITGGDVLKKIERNGTYKLYNGYGPTECTIMVTMFEVDKPYANIPIGKPIDRTRILILDEALALQPIGVAGELFIVGEGLGRGYLNRPELTAEKFIVHPQT-GERMYRTGDRARFLPDGNIEFLGRLDNLVKIRGYRIEPGEIEPFLMNHPLIELTTVLAKEQADGRKYLVGYYVAPEEIPHGELREWLGNDLPDYMIPTYFVHMKAFPLTANGKVDRRALPDVQA--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 5ES5.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 : 2581 -253497 -98.22 -543.98 target 2D structure prediction score : 0.63 Monomeric hydrophicity matching model chain A : 0.55 3D Compatibility (PKB) : -98.22 2D Compatibility (Sec. Struct. Predict.) : 0.63 1D Compatibility (Hydrophobicity) : 0.55 QMean score : 0.529

(partial model without unconserved sides chains): PDB file : Tito_5ES5.pdb: (Unconserved sides chains are recalculated) : Sequence: align-5ES5-query.scw PDB file : Tito_Scwrl_5ES5.pdb: