Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MPQQPEIQDIYPLSFMQEGMLFHSLYDEQSRAYFEQASFTIHGQLDLERFQKSMDAVFDRYDIFRTAFIYKNVAKPRQVVLKQRHCPIHIEDISHLNERDKEHCTEAFKEQDKSKGFDLQTDVLMRISILKWAPDHYVCIWSHHHILMDGWCLGIVIKDFLHIYQALGKGQLPDLPPVQPYGTYIKWLMQQDREEAAEYWKKRLQHFEKSTPLPKRTDQIPNGTLQQITFAIPEKETAELQKIAAASGATLNTVFQALWGIMLQKVNRSSDAVFGSVISGRPSELKDVENMVGLFINTIPIRAQSDSLSFSDLVRRMQKDMNEAEAYSYFPLYDIQAQSALKQELIDHIIVFENTPTQQEIEELNQAGSFDFSVKDFEMEEVTNYSCSVKVIPGRTLYVRIHFQTSAYQPSMMSEIKDYLLHMVSDVISDPSLPVSKMTLLDEDKTRKIVSQNNRTVSVSPEAPTLHGLFERQAAVTPERLAIRFSGGSLTYAELDMYASRLAAHLAARGVTNESIVGVLSERSPDMLIAVLAVLKAGGAYLPLDPAYPKERLSYMLKDSGASLLLTQPGCSAPNFSGETLEVDMTSLECEEVKRHVSASVSDGSLAYVIYTSGSTGQPKGVAVEHRQAVSFLTGMQHQFRLSEDDIVMVKTSFSFDASVWQLFWWALSGASAYLLPPGWEKDSALIVQAIHQENVTTAHFIPAMLNSFLDQAEIERLSDRTSLKRVFAGGEPLAPRTAARFASVLPQVSLIHGYGPTEATVDAAFYVLDPERDRDRLRIPIGKPVPGARLYVLDPHLAVQPSGVAGELYIAGAGVARGYLNRPALTEERFLEDPFYLGERMYKTGDVARWLPDGNVEFLGRTDDQVKIRGYRIEPGEIEAALRSIEGVREAAVTVRTDSGEPELCAYVEGLQRNEVRAQLQRLLPGYMVPAYMIEMEQWPVTPSGKLDRNALPAPGGAADAETYTAPRNVTEMKLSQLWEDVLKNGPVGIHDNFFDRGGHSLKATALVSRIAKEFDVQVPLKDVFAHPTVEGLATVIREGTDSPYEAIKPAEKQETYPVSSAQKRIYVLQQLEDGGTGYNMPAVLELEGKLNLERMDRAFKELIKRHESLRTAFEQDAGGDPVQRIHDEVPFTLQTTVLGARTEEEAAAAFIKPFDLSQAPLFRAQIVKVSDERHLLLVDMHHIISDGVSVNILIREFGELYNNRKLPALRIQYKDYAVWQEGFKTGDAYKTQGAYWLKQLEGELPVLDLPADHARPPMRSFAGDKVSFTLDQEVTSGLYKLARENGSTLYMVLLAAYTAFLSRLSGQEDIIVGSPIAGRPHKDLEPILGMFVNTLALRTRPEGGKPFVQYLQEVRETAMEAFEHQDYPFEELVDKLELTRDMSRNPLFDVMFVLQNMDQESLELDELCLKPAANNGHQTSKFDLTLYAQEQPRGLLTFQMEFSTDLYKKKTIEKWLQYFNNMLLSIIKDNKAALGTINILNEDEAHYLIHELNRTKIDYPRNETISRLFEMQAEQTPNAVAIVSDTQVFTYEDLNSWANQIASVLQIKGVGPDSVVALLTGRTPELIAGMLGILKAGGAYLPIDSNLPVERIAYMLSDSRAALLLQSEKTEKRLLGIECEQIIIEDIQKQGEAKNVESSAGPHSLAYIIYTSGSTGKPKGVMIEQRSVIRLVKNSNYITFTPEDRLLMTSSIGFDVGSFEIFGPLLNGAALHLSDQQTFLDSHQLKRYIEHQGITTIWLTSSLFNHLTEQNEQTFSQLKHLIIGGEALSPSHVNRIRNVCPEVSIWNGYGPTENTTFSTCLHIQKTYELS---IPIGRPVGNSTAFILNQWG--VLQPVGAVGELCVGGDGVARGYLGRPDLTKEKFVPHPF-APGDRLYRTGDLARWLSDGTIEYVGRIDDQVKVRGYRVELGEIETALRQIDGVKEAAVLARTAQTGSKELFGYISVKAGTNAEQVRSLLARSLPNYMIPAYIIEMETLPLTSNGKLNRKA----LPEPDVASKQTYIPPRNELEEQLALIWQEVLGIQRIGIEDSFFELGGDSIKALQVSARLGRYGLSLQVSDLFRHPKIKDLSPFIRKSERIIEQGPIQGDVPWTPVQQWFFSQDIEERHHFNQSVMLFHSGRLSENALRPALKKLAEHHDALRMVYRNDDRRWIQINQGIHESQLYSLRISDLSQSESGWETKIKQEVADLQQSINLQEGPLLHAALFKTLTGDYLFLAIHHLVVDGVSWRILLEDLSAGYQQAAAGQTIQLPPKTDSYQEYARRIQEYAQSSKLIREEAYWRSVEEQQAAELPYEIPHHVNIDFSKRDSLSFSLTEADTAVLLQNVNHAYGTDTQDILLTAASLAICEWTGGSKLRIAMEGHGREHILPELDISRTVGWFTSMYPALISFENHRDELGTSVKTVKDTLGRIPNKGVGYGMLKYLTHPENKSITFSKTPEISFNYLGQFNDIERQDTFRPSSLGSGKDITHTWKREQIIEMSAMAADKKLHFNLSYPPARFHRNTMEQLINRIEHFLLDIMKHCAGQQKAEKTLSDFSSQSLTAEDLDSISSLVEEL 4DG8 Chain:A ((24-515)) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------YAHPTVVARFSEMAALH-PHREAIRDRFGSVDYRQLLDSAEQLSDYLLEHYPQPGVCLGVYGEYSRESITCLLAILLSGHHYLYIDLKQPAAWNAELCRQVDCRLILDCSTTPTPANGLPC--VPVRHL-PAAPASVARPCFAADQIAYINFSSGTTGRPKAIACTHAGITRLCLGQSFLAFAPQMRFLVNSPLSFDAATLEIWGALLNGGCCVLNDLGP-LDPGVLRQLIGERGADSAWLTASLFNTLVDLDPDCLGGLRQLLTGGDILSVPHVRRALLRHPRLHLVNGYGPTENTTF-TCCHVVTDDDLEEDDIPIGKAIAGTAVLLLDEHGQEIAEPDRA-GEIVAFGAGLAQGYRNDAARTRASFVELPYRGRLLRAYRTGDRARYDEQGRLRFIGRGDGQVKLNGYRLDLPALEQRFRRQPGILDCALLVR-ERNGVKQLLCAWTGKADASPQA----LLRQLPTWQRPHACVRVEALPLT----LDRAALLRRLEEPL---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 4DG8.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 : 2800 -206960 -73.91 -432.97 target 2D structure prediction score : 0.61 Monomeric hydrophicity matching model chain A : 0.56 3D Compatibility (PKB) : -73.91 2D Compatibility (Sec. Struct. Predict.) : 0.61 1D Compatibility (Hydrophobicity) : 0.56 QMean score : 0.502

(partial model without unconserved sides chains): PDB file : Tito_4DG8.pdb: (Unconserved sides chains are recalculated) : Sequence: align-4DG8-query.scw PDB file : Tito_Scwrl_4DG8.pdb: