Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence ------------MKKIKWLSGQPKVTSGVTWGMPWKKGELKKGDRLALMNENAETRYVQSEPSAYWPDGSIKWTKHAAVFGGQENQSFTVHKREVPQPTESLSILETEHDIQVDTGALVCTIHKTGSDFIQ----------SLQINGKPIAAGGRLVAIRETRKESAAKMVLL---HERSVSFIKRAAIE-QSGPVKAVVKIEGVHVLHKTYEEWLPFVIRLTFYAGL-SEIGLVHTQLIDRSGKLEFVKGLGIEFDLFLE---GEPYNRHFRFAGEKGMYKEPAQLFGTRKFNERYPLYEKQINGEMLSPDEEHKEWFAHGTQNAVWDDVKIVQDSSDHYSLSKRTGKDYAWVGMLHGSRAKGLCYAGGKNGGVALGLRYFFEKYPSALEITGLAGSRPKMTIWLWPPDGEAMDLRHYTGNTHVASAYEGFDEMRSDPTGIANTNEISLACFSHMPSDEVLNALADKWQAPPLIVCEPDVYYESKALGVWSIIDTSHPLKKELEEQLDAAFLFYKKEVEQRRWY--GFWHYGDVMHTYDPIRHMWRYDLGGYAWQNNELVPTLWLWQAFFRS----GREDIFRMAEAMTRHTSETDSFHLGEYAGLGSRHNVVHWGCGCKEARISMAGLHKFYYYLTGDDRTGDLLTEVKDADYALVKTDPMRAFYEKGKHPTHARTGPDWAAFCSNWLAEWERTENSEYLKKIETGINCLKRLPLRLLSGPTFEYDPATSMLHHMGDGIAGGYHMIIAFGA------PQVWMELAELLDDWEWEDMLSEFGEFYTLSDEEKRKKSGGALHDGHFHWPMFAAGMTAYAARKKQ---DPHLAAKAWNLLLEDKLSHTPLPIKPERIETWTQLEELPWVTTNTVSQWCLNVIAALELIGDSLPAKKETSGKKG 4BQ2 Chain:A ((2-747)) SHMLFDFENDQVPSNIHFLNARASIETYTG-----INGEPSKGLKLAMQSKQHSYTGLAIVPEQPWD-----WSEF-------TSASLYFDIVSVGDHSTQFYLDVTDQNGAVFTRSIDIPVGKMQSYYAKLSGHDLEVPDSGDVNDLNLASGLR--SNPPTWTSDDRQFVWMWGVKNLDLSGIAKISLSVQSAMHDKTVIIDNIRIQPNPPQD-------ENFLVGLVDEFG--QNAKVDYKGKIHSLEELHAARDVELAELDGKPMPSRSKFGG---------WLAGPKLKATGY-FRTEKINGKWMLVDPEGYPYFATG--------LDIIRLSN----SSTMTGYDYDQATVAQRSADDVTPEDS--KGLMAVSEKSFATRHLA---------SPTRAAMFNWLPDYDHPLANHYNYRRSAHSGPLKRGEAYS----------FYSANLERKYGETYPGSYLDKWRE---VTVDRMLNWGFTSLGNWT--------DPAYYDNNRIPFFANGWVIGDFKTVSSGADFWGAMPDVFDPEFKVRAMETARVV--SEEIKNSPWCVGVFIDNEKSFGRPDSDKAQYGIPIHTLGRPS------EGVPTRQAFSKL---LKAKYKTIAALNNAWGLKLSSWAEFDLGVDVKA-------------------LPVTDTLRADYSMLLSAYADQ--------YFKVVHGAVE--HYMPNHLYLGARF---PDWGMPMEVVKA-AAKYADVVSYNSYKEGLPKQKWAFLAEL-------DKPSIIGEFHIGA------MDHGSYHPGLIHAASQADRGEMYKDYMQSVIDNPYFVGAHWFQYMD-----SPLTGRAYDGENYN----VGFV--DVTDTPYQEMVDAAKEVNAKIYTERL------

General information: TITO was launched using: RESULT: Template: 4BQ2.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 : 4174 -137373 -32.91 -195.97 target 2D structure prediction score : 0.41 Monomeric hydrophicity matching model chain A : 0.66 3D Compatibility (PKB) : -32.91 2D Compatibility (Sec. Struct. Predict.) : 0.41 1D Compatibility (Hydrophobicity) : 0.66 QMean score : 0.142

(partial model without unconserved sides chains): PDB file : Tito_4BQ2.pdb: (Unconserved sides chains are recalculated) : Sequence: align-4BQ2-query.scw PDB file : Tito_Scwrl_4BQ2.pdb: