Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MLRQFFSYYKPYKTLFFLDFFSAIAGGLMELSFPLIVNYFIDTLLPGRDWGLIIATSIGLFAVYALSSALQYIVTYWGHMLGINIETDMRKSLFDHLQKLSFKFYDNNKTGTLMSKLTNDLMYIGEVAHHGPEDLFIAVMTILGAFGVMLFINWQLALLTFIIMPIVIWLALYFNKKMTKAFTTLNKDIGDFSARVENNIGGIRLVQAFGNEAFEKERFAVNNQRFRVTKLSSYKIMAKNGSISYMLTRFVTLFVLLCGTWFVIRGSLSYGEFVAFVLLTNVLFRPIDKINAIIEMYPRGIAGFKSYMELMETEPDIQDSPDSKDVSGLKGNIRYKHVSFGYDDHHNVLNDINLSIQAGETVAFVGPSGAGKSTLCSLLPRFYEASEGDITIDGISIKDMTLSSLRGQIGVVQQDVFLFSGTLRENIAYGRLGASEEDIWQAVKQAHLEELVHNMPDGLDTMIGERGVKLSGGQKQRLSIARMFLKNPSILILDEATSALDTETEAAIQKALQELSEGRTTLVIAHRLATIKDADRIVVVTNNGIEEQGRHQDLIEAGGLYSRLHQAQFGQMVHR 4RY2 Chain:A ((161-723)) -------FLKPLKKTVLCIFLASLLYTALGIAGSFYIKFLFDDLIKFEKLNDLHIISAGFAVIFLLQIFLNYYRSILVTKLGMSIDKSIMMEYYSHVLKLPMNFFNSRKVGEIISRFM-DASKIRQAISGATLTIMIDTIMAVIGGILLYIQNSSLFFISFIIILLYGIIVTVFNKPIQNANRQIMEDNAKLTSALVESVKGIETIKSFGAEEQTEKSTRDKIETVMKSSFKEGMLYINLSSLTGIVAGLGGIVILWAGAYNVIKGNMSGGQLLAFNALLAYFLTPVKNLIDLQPLIQTAVVASNRLGEILELATEKEL-----------GDIEFRNVDFRYGLRKPVLKNINLTIPKGKTVAIVGESGSGKTTLAKLLMNFYSPEKGDILINGHSIKNISLELIRKKIAFVSQDVFIFSGTVKENLCLGNENVDMDEIIKAAKMANAHDFIEKLPLKYDTFLNESGANLSEGQKQRLAIARALLKKPDILILDEATSNLDSITENHIKDAIYGLEDDVTVIIIAHRLSTIVNCDKIYLLKDGEIVESGSHTELIALKGCYFKMWKQTEN-----

General information: TITO was launched using: RESULT: Template: 4RY2.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 : 2113 -288263 -136.42 -523.16 target 2D structure prediction score : 0.71 Monomeric hydrophicity matching model chain A : 0.79 3D Compatibility (PKB) : -136.42 2D Compatibility (Sec. Struct. Predict.) : 0.71 1D Compatibility (Hydrophobicity) : 0.79 QMean score : 0.396

(partial model without unconserved sides chains): PDB file : Tito_4RY2.pdb: (Unconserved sides chains are recalculated) : Sequence: align-4RY2-query.scw PDB file : Tito_Scwrl_4RY2.pdb: