Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MAQYIYTMNRVSKMVPPKREILKDISLSFFPGAKIGVLGLNGAGKSTLLRIMAGVDKDFSGEARAQPGIKIGYLEQEPP--LDPTKDVRGN---------VEDGVREALDALERLDQVFAEYADPDADFDALAK--EQEKLESIIHAWDAHNLNNQLEIAADALNLPAWDADVTKLSGGERRRVALCRLLLSKPDMLLLDEPTNHLDAE---SVSWLERFLKDFPGTIVAITHDRYFLDNVAEWILELDRGHGIPYQGNYTSWLEQKNARLEQEQKQEESFAKALKKELEWVRQNAKGQQKKNKARMERFEELNSREFQQRNETSEIYIPPGPRLGNKVVEVENISKSFGDRLL-YENLSFTVPPAAIVGIVGPNGAGKTTLFRMMTGEQKPDTG------TVTLGD---------SVKVAYVGQIRDTLDDNKTVWEEVSGGLDILKVGDYEIASRAYIGRFNFKGQDQQKRVGELSGGERNRLQLAKILQQGANVILLDEPSNDLDVE----TLRALEDAILVFPGTVMVVSHDRWFLDRIATHILSFEDEQPEFYTGNYTEFEAYRRAKLGDDAQPHRKKYKKISG 3J16 Chain:B ((102-542)) ------------------------------PGQVLGLVGTNGIGKSTALKILAGKQKPNLGRF------------DDPPEWQEIIKYFRGSELQNYFTKMLEDDIK-AIIKPQYVDNIPRAIKGPVQKVGELLKLRMEKSPEDVKRYIKILQLENVLK------------RDIEKLSGGELQRFAIGMSCVQEADVYMFDEPSSYLDVKQRLNAAQIIRSLLAPTKYVICVEHDLSVLDYLSDFVCII---YGVPSVYGVVTL--------------PASVREGINIFLDG---HIPAENLRFRTEALQFRIADATEDLQNDSASRAFSYP------------SLKKTQGDFVLNVEEGEFS--DSEILVMMGENGTGKTTLIKLLAGALKPDEGQDIPKLNVSMKPQKIAPKFPGTVRQLFFKKIRGQF-LNPQFQTDVVKPLRIDDIIDQE--------------------VQHLSGGELQRVAIVLALGIPADIYLIDEPSAYLDSEQRIICSKVIRRFILHNKKTAFIVEHDFIMATYLADKVIVFE--------------------------------------

General information: TITO was launched using: RESULT: Template: 3J16.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain B - contact count / total energy / energy per contact / energy per residue : 1820 30594 16.81 75.54 target 2D structure prediction score : 0.58 Monomeric hydrophicity matching model chain B : 0.70 3D Compatibility (PKB) : 16.81 2D Compatibility (Sec. Struct. Predict.) : 0.58 1D Compatibility (Hydrophobicity) : 0.70 QMean score : 0.353

(partial model without unconserved sides chains): PDB file : Tito_3J16.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3J16-query.scw PDB file : Tito_Scwrl_3J16.pdb: