Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MDFKDTLLMPKTDFPMRGNLPNREPDIQKKWEEEDIYRLVQERTKDRPKFVLHDGPPYANGDIHMGHALNKILKDFIVRYKSMSGYNAPYVPGWDTHGLPIETALTKNKKVNR-------KEMSV----AEFRKLCEEYAWKQIEGQREQFKRLGVRGDWENPYVTLK--PEYEAQQIRVFGEMAKRGYIYKGLKPVNWSPSSESALAEAEIEYQDK--RSASIYVAFGVKDGKGVLENGERIIIWTTTPWTIPANLGISVHPDLEYSVIAVG----EDRFVVASALVENVASACGFDQYEVTRTVKGKDLENIIAEHPLYGRDSLVMLGEHVTTDAGTGCVHTAPGHGEDDFI----------IGQKYGLDV------LCPVDEKGVMTS-----------------------EAPGFEGMFYDDANKAITQQLDEKGALVKLEFITHSYPHDWRTKKPTIFRATAQWFASIK--DFRSDLLDAIKETKWVPEWGEQRLHNMVRDRGDWCISRQRAWGVPIPV---FYAE-NGEPVITDETIEHVSELFRQHGSNIWFEKEAKDLLPEGFTHPGSPN-GTFTKEQDIMDVWFDSGSSHQA-------------VLEE---RDDLVRPADLYLEGSDQYRGWFNSSLSTAVAVT-GKAPYKGVLSHGFALDGEGRKMSKSIGNVVVPAKVMKQLGADILRLWVSSVDY-QADVRVSDAILKQVAEVYRKIRNTFRFLHGNLFDFDPKTNAVAVEDLREVDQYMLIKLNKLIDKVKKAYDEYEFAVVYHSIHNFCTIELSSFYLDFAKDIVYIEHADHPDRRSMQTVFYETLLALVKLSAPILPHTADELWSHLTFVEEQSVQLTDMPETITVPNSEATEEKFDRFMALRDDVLKALETARNEKIIGKSLEANLKLYPNKENKELLASIKENLSQLFIVSELTISEENEAPNDAQSFATGKIAVEKAEGEMCERSRVISKDVGANPKYPTLSLRNAEIVEKYYQK 1WKB Chain:A ((4-810)) -----------------LNFKAIEEKWQKRWLEAKIFEPNIRDKPKEKKFYITVAFPYLSGHLHVGHARTYTIPDVIARFKRMQGYNVLFPMAWHITGSPIVGIAERIKNRDPKTIWIYRDVYKVPEEILWTFEDPINIVKYFMKAAKETFIRAGFSVDWSREFYTTSLFPPFSKFIEWQFWKLKEKGYIVKGAHRVRWDPVVGTPLGDHDLMEGEDVPILDYIIIKFELRENG----EVIYLPAATLRPETVYGVTNMWVNPNATYVKAKVRRKDKEETWIVSKEAAYKLSFQD--REIEVIEEFKGEKLIGKYVRNPVSGDEVIILPAEFVDPDNATGVVMSVPAHAPFDHVALEDLKRETEILEKYDIDPRIVFPAVEEVNKLGIKSQKDKEKLEQATKTIYKAEYHKGIFKVPPYEGKPVQEVKEAIAKEMLEKGIAEIMYEFAEKNVISRFGNRAVIKIIHDQWFIDYGNPEWKEKARKALERMKILPETRRAQFEAIIDWLDKKACARKIGLGTPLPWDPEWVIESLSD-----------------STIYMAYYTIS-RHIN-KL--RQEGKLDPEKLTPEFFDYIFLEEFSEDKEKELEKKTGIPAEIIHEMKEEFEYWYPLDWRCSGKDLIPNHLTFFIFNHVAIFREEHWPKGIAVNGFGT-LEGQKMSKSKGNVLNFIDAIEENGADVVRLYIMSLAEHDSDFDWRRKEVGKLRKQIERFYELISQFAEYE----VK----GNVELKDIDRWMLHRLNKAIKETTNALEEFRTRTAVQWAFYSIMNDL-RWYLRRTEGRD---------DEAKRYVLRTLADVWVRLMAPFTPHICEELWEKLG------------------------------------------------------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 1WKB.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 : 3713 -321111 -86.48 -453.55 target 2D structure prediction score : 0.64 Monomeric hydrophicity matching model chain A : 0.68 3D Compatibility (PKB) : -86.48 2D Compatibility (Sec. Struct. Predict.) : 0.64 1D Compatibility (Hydrophobicity) : 0.68 QMean score : 0.363

(partial model without unconserved sides chains): PDB file : Tito_1WKB.pdb: (Unconserved sides chains are recalculated) : Sequence: align-1WKB-query.scw PDB file : Tito_Scwrl_1WKB.pdb: