Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MLNGLNIDQWVMARDRYRLNRLRKDKKANTAEIEKLFEQSNAKVRQRFERLPKITLNQDLPVTQYADRLIEAIQKHQVIIVAGETGSGKTTQLPQIAML--AGRGLTGMIGHTQPRRLAARSVSQRIAEEVGEKLGESIGFKIRFNEQGSQDSIVRLMTDGILLAELGNDRFVSKYDTIIIDEAHERSLNIDFIMGYLKQLLPKRPDLKVIVTSATLDVNRFSNYFNNAPIFEVEGRSYPVEVRYRPISEMNIGGSDDDEFD-DFEENLPRAVVQAVEECFADAEEKGHPEHADILIFSSTEQEIR--------ELQETLQKYGPRHTEILPLYARLAVSEQQKIFSPSGK------GRRIIIATNVAETALTVPNIRYVIDSGFARISRYNYRSRVQRLPIEAISQAAANQRKGRCGRVAPGVCIRLYSEEDFLSR-PEFTEPEIKRTNLASVILQMQTLGLGELENFDFIEPPDFRLVNDGRKLLIELGALNEKKNELTKVGQMMARMPIDPRLARMIVGGAHFGVLKEILVVVSALAVQDPRERPADKQMQADQKHALFKEADSDFLFYLKLWDTLNPKGEAGMSENKRRQFAKQHFLSWLRLREWKQIHQQLVELAEGLKLSFN----EKPANYENLHRALLTGLLSFIANKTDERNTFMAVRQQKAKVFPASTLHKTNTAWVMAFEMVETSQVYLRTLAKIDPEWILLAARDLLKYHYFEPHWSKKAGIVNAYAQISLFGLIIEPKRLVNFEKVDQPAAHEIFLRDALTTGNLGTVPPFLKHNLLKLEEVERVEDKLRRRDLVVDEETIYQFYESKIPEEIASRRSFEDWRATVEAKNPRYLYVEDDALWLNDRPTTQQFPDHLHNGQLRLATTYRFDPSHDEDGATVQIPVQALPQVDENIWSWGIPGWRLDLIEALLKALPKDKRRNLVPIPDTARKLMQGIDAVHLRQHIFSYLAFALRGEQITDKDFSFERIDPYLVPFIKVIDEKGKLIAKGRDLAELKARCRVETHRPVKQQKGEFKTFPENFTFEASQKVTGVVVKQYQALVPTKNFAELEAKDESGVVIQTFNDQAEAIKQHREGIIRLVHMQLGDLVRQLKKQISKPLALAYSPLGDKAKLEQMLVYATLQMAITTLPINADEFNKLLDQVKKQFLSYGQQALEQLGDIYIQWQQIRRQLLVLDPDVFGRSIDDIEDQLDLMSLGNFVYCQPVDLWQEYPRYLKALLLRLDRLPNNLQRDHAAIDDVDPWMDKVFKFKNDPRIKELYLMLEELRISLFSQPMKTKMPISPTRLQKLWDRLGIS 2XAU Chain:B ((87-719)) -----------------------------------------------------LKIRRELPVHAQRDEFLKLYQNNQIMVFVGETGSGKTTQIPQFVLFDEMPHLENTQVACTQPRRVAAMSVAQRVAEEMDVKLGEEVGYSIRFENKTSNKTILKYMTDGMLLREAMEDHDLSRYSCIILDEAHERTLATDILMGLLKQVVKRRPDLKIIIMSATLDAEKFQRYFNDAPLLAVPGRTYPVELYYTP------------EFQRDYLDSAIRTVLQ-----IHATEEAG-----DILLFLTGEDEIEDAVRKISLEGDQLVREEGCGPLSVYPLYGSLPPHQQQRIFEPAPESHNGRPGRKVVISTNIAETSLTIDGIVYVVDPGFSKQKVYNPRIRVESLLVSPISKASAQQRAGRAGRTRPGKCFRLYTEEAFQKELIEQSYPEILRSNLSSTVLELKKLGIDDLVHFDFMDPPAPETMMRALEELNYLACLDDEGN-LTPLGRLASQFPLDPMLAVMLIGSFEFQCSQEILTIVAMLSVPNVFIRPTKDKKRADDAKNIFAHPDGDHITLLNVYHAFK-SDEA--YEYGIHKWCRDHYLNYRSLSAADNIRSQLERLMNRYNLELNTTDYESPKYFDNIRKALASGFFMQVAKKR----GYITVKDNQDVLIHPSTVLGHDAEWVIYNEFVLTSKNYIRTVTSVRPEWLI-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 2XAU.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain B - contact count / total energy / energy per contact / energy per residue : 3285 30511 9.29 50.26 target 2D structure prediction score : 0.57 Monomeric hydrophicity matching model chain B : 0.68 3D Compatibility (PKB) : 9.29 2D Compatibility (Sec. Struct. Predict.) : 0.57 1D Compatibility (Hydrophobicity) : 0.68 QMean score : 0.479

(partial model without unconserved sides chains): PDB file : Tito_2XAU.pdb: (Unconserved sides chains are recalculated) : Sequence: align-2XAU-query.scw PDB file : Tito_Scwrl_2XAU.pdb: