Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence -------------------------------------------------------------------------------------------------------------------------------------------MLNGLNIDQWVMARDRYRLN--------------------------------RLRKDKKANTAEIEKLFEQSNAKVRQRFER----LPKITLNQDLPVTQYADRLIEAIQKHQVIIVAGETGSGKTTQLPQIAM----LAGRGLTGMIGHTQPRRLAARSVSQRIAEEVGEKLGESIGFKIRFNEQGSQDS-IVRLMTDGILLAELGND-RFVSKYDTIIIDEAHERSLNIDFIMGYLKQLLPKRPDLKVIVTSATLDVNRFSNYFNNAPIFEVEGRSYPVEV-RYRPISEM------NIGGSDDDEFDDFEENLP----------------------RAVVQA----------VEECFADAEEKGHPEHADILIFSSTEQEIRELQETLQKYG----PRHTEILPLYARLAVSEQQKIFSPSGKG-RRIIIATNVAETALTVPNIRYVIDSGFARISRYNYRSRVQRLPIEAISQAAANQRKGRCGRVAPGVCIRLYSEEDFLSRPEFTEPEIKRTNLASVILQMQTLGLGELENFD--FIEPPDFRLVNDGRKLLIELGALNEKKNELTKVGQMMARMPIDPRLARMIVGGAHFGVLKEILVVVSALAVQDPRERPADKQMQ-ADQKHALFKEADSDFLFYLKLWDTLNPKGEAGMSENKRRQFAKQHFLSWLRLREWKQIHQQLVELAEGLKLSFNEKPANYENLHRALLTGLLSFIANKTDERNTFMAVRQQKAKVFPASTLHKTNTAWVMAFEMVETSQVYLRTLAKIDPEWILLAARDLLKYHYFEPHWSKKAGIVNAYAQISLFGLIIEPKRLVNFEKVDQPAAHEIFLRDALTTGNLGTVPPFLKHNLLKLEEVERVEDKLRRRDLVVDEETIYQFYESKIPEEIASRRSFEDWRATVEAKNPRYLYVEDDALWLNDRPTTQQFPDHLHNGQLRLATTYRFDPSHDEDGATVQIPVQALPQVDENIWSWGIPGWRLDLIEALLKALPKDKRRNLVPIPDTARKLMQGIDAVHLRQHIFSYLAFALRGEQITDKDFSFERIDPYLVPFIKVIDEKGKLIAKGRDLAELKARCRVETHRPVKQQKGEFKTFPENFTFEASQKVTGVVVKQYQALVPTKNFAELEAKDESGVVIQTFNDQAEAIKQHREGIIRLVHMQLGDLVRQLKKQISKPLALAYSPLGDKAKLEQMLVYATLQMAITTLPINADEFNKLLDQVKKQFLSYGQQALEQLGDIYIQWQQIRRQLLVLDPDVFGRSIDDIEDQLDLMSLGNFVYCQPVDLWQEYPRYLKALLLRLDRLPNNLQRDHAAIDDVDPWMDKVFKFKNDPRIKELYLMLEELRISLFSQPMKTKMPISPTRLQKLWDRLGIS 5AOR Chain:A ((119-1158)) LGEAYRPLEQRDMNEAEAFDVNAAIHGNWTIENAKERLNIYKQTNNIRDDYKYTPVGPEHARSFLAELSIYVPALNRTVTARESGSNKKSASKSCALSLVRQLFHLNVIEPFSGTLKKDEQLKPYPVKLSPNLINKIDEVIKGLDLPVVNPRNIKIELDGPPIPLIVNLSRIESSVIPWAPPQANWNTWHACNIDEGELATTSIDDLSMDYERSLRDRRQNDNEYRQFLEFREKLPIAAMRSEILTAINDNPVVIIRGNTGCGKTTQIAQYILDDYICSGQGGYANIYVTQPRRISAISVAERVARERCEQLGDTVGYSVRFESVFPRPYGAILFCTVGVLLRKLEAGLRGVS---HIIVDEIHERDVNSDFLLVILRDMVDTYPDLHVILMSATIDTTKFSKYFGICPVLEVPGRAFPVQQFFLEDIIQMTDFVPSAESRRKRKEVEDEEQLLSEDKDEAEINYNKVCEDKYSQKTRNAMAMLSESDVSFELLEALLMHIKSKNIPG--AILVFLPGWNLIFALMKFLQNTNIFGDTSQYQILPCHSQIPRDEQRKVFEPVPEGVTKIILSTNIAETSITIDDIVFVIDICKARMKLFTSHNNLTSYATVWASKTNLEQRKGRAGRVRPGFCFTLCSRARFQALEDNLTPEMFRTPLHEMALTIKLLRLGSIHHFLSKALEPPPVDAVIEAEVLLREMRCLDAN-DELTPLGRLLARLPIEPRLGKMMVLGAVFGCADLMAIMASYSSTFSEVFSLDIGQRRLANHQKALSGTKCSDHVAMIVASQMWRREKQRG-------EHMEARFCDWKGLQ-------------------------------------------------------------------------------------------------------------MSTMNVIWDAKQQLLDLLQQ-------------------------------------------------------------------------------AGFPEECM--------------------------------------------------ISHEVDERIDGDD-----------------------------------------------------------------PVLDVSLALLCLG----------------LYPNICVHKEKRKVLTTESKAALL--------HKTSVNCSNLAVTFPYPFFVFGEKIRTRAVSCKQLSMVS---------------PLQVILFGSRKIDLAANNIVRVDNW--------LNFDIEPELAAKIGAL--KPALEDLITVACD----------------------------NPSDILRLEEPYAQLVKVVKDLCVKSAGDFG-----------------------------------------------LQR----------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 5AOR.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 : 3799 91636 24.12 117.33 target 2D structure prediction score : 0.53 Monomeric hydrophicity matching model chain A : 0.65 3D Compatibility (PKB) : 24.12 2D Compatibility (Sec. Struct. Predict.) : 0.53 1D Compatibility (Hydrophobicity) : 0.65 QMean score : 0.434

(partial model without unconserved sides chains): PDB file : Tito_5AOR.pdb: (Unconserved sides chains are recalculated) : Sequence: align-5AOR-query.scw PDB file : Tito_Scwrl_5AOR.pdb: