Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MRCQHCHQNEATIRLNMQINSVHKQMVLCETCYNELTRKPSMSMGPQSFGFPFEQAFQPKEQSAAKQSEKKGLLDELAQNITNGAKAGLIDPVIGRDDEVARVIEILNRRNKNNPVLIGEPGVGKTAIAEGLALKIAEGDVPNKLKNKELYLLDVASLVANTGIRGQFEERMKQLITELKERKNVILFIDEIHLLVGAGSAEGSMDAGNILKPALARGELQVIGATTLKEYRQ-IEKDAALERRFQPVMVQEPSIEQAILILQGIKDKYEAYHGVTFSDEAIKACVTLSSRYIQDRHLPDKAIDLLDEAGSKANLLIDELN--DEDAAERLTAIEAEKTKALEEENYELAAKLRDEELALEKKLNS-------SSAHTAVTVEAEHIQEIVEQKTGIPVGKLQADEQTKMKELEAKLHERVIGQEAAVQKVAKAVRRSRAGLKSKNRPVGSFLFVGPTGVGKTELSKTLADELFGTKDAIIRLDMSEYMEKHAVSKIIGSPPGYVGHEEAGQLTEKVRRNPYSIVLLDEIEKAHPDVQHMFLQIMEDGRLTDSQGRTVSFKDTVIIMTSNAGAGEKQTKVGFQSDDSVIEEQTLIDSLSMFFKPEFLNRFDSIIEFRSLEKEHLVKIVSLLLGELEETLAERGISLNVTDEAKEKIAELGYHPSFGARPLRRTIQEWVEDEMTDLLLDNGEITS--FHVILEDDKIKVRAK 3PXI Chain:A ((157-804)) -------------------------------------------------------------------NANTPTLDSLARDLTAIAKEDSLDPVIGRSKEIQRVIEVLSRRTKNNPVLIGEPGVGKTAIAEGLAQQIINNEVPEILRDKRVMTL---------------EDRLKKVMDEIRQAGNIILFIDA--------------------KPSLARGELQCIGATTLDEYRKYIEKDAALERRFQPIQVDQPSVDESIQILQGLRDRYEAHHRVSITDDAIEAAVKLSDRYISDRFLPDKAIDLIDEAGSKVRLRSFT--PNLKELEQKLDEVRKEKDAAVQSQEFEKAASLRDTEQRLREQVEDTKKSWKEKQGQE---VTVDDIAMVVSSWT-------AQTETDKLLNMENILHSRVIGQDEAVVAVAKAVRRARAGLKDPKRPIGSFIFLGPTGVGKTELARALAESIFGDEESMIRIDMSEYMEKHST--------------S---LTEKVRRKPYSVVLLDAIEKAHPDVFNILLQVLEDGRLT-----TVDFRNTILIMTSNVGASEK---------------DKVMGELKRAFRPEFINRIDEIIVFH--EKKHLTEIVSLMSDQLTKRLKEQDLSIELTDAAKAKVAEEGVDLEYGARPLRRAIQKHVEDRLSEELLRGNIHKGQHIVLDVEDGEFVVK--

General information: TITO was launched using: RESULT: Template: 3PXI.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 : 2408 -223437 -92.79 -410.73 target 2D structure prediction score : 0.67 Monomeric hydrophicity matching model chain A : 0.79 3D Compatibility (PKB) : -92.79 2D Compatibility (Sec. Struct. Predict.) : 0.67 1D Compatibility (Hydrophobicity) : 0.79 QMean score : 0.538

(partial model without unconserved sides chains): PDB file : Tito_3PXI.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3PXI-query.scw PDB file : Tito_Scwrl_3PXI.pdb: