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 4CRM Chain:P ((102-542)) ------------------------------PGQVLGLVGTNGIGKSTALKILAGKQKPNLGRF------------DDPPEWQEIIKYFRGSELQNYFTKMLEDDIK-AIIKPQYVDNIPRAIKGPVQKVGELLKLRMEKSPEDVKRYIKILQLENVLK------------RDIEKLSGGELQRFAIGMSCVQEADVYMFDEPSSYLDVKQRLNAAQIIRSLLAPTKYVICVEHDLSVLDYLSDFVCII---YGVPSVYGVVTL--------------PASVREGINIFLDG---HIPAENLRFRTEALQFRIADATEDLQNDSASRAFSYP------------SLKKTQGDFVLNVEEGEFS--DSEILVMMGENGTGKTTLIKLLAGALKPDEGQDIPKLNVSMKPQKIAPKFPGTVRQLFFKKIRGQF-LNPQFQTDVVKPLRIDDIIDQE--------------------VQHLSGGELQRVAIVLALGIPADIYLIDEPSAYLDSEQRIICSKVIRRFILHNKKTAFIVEHDFIMATYLADKVIVFE--------------------------------------

General information: TITO was launched using: RESULT: Template: 4CRM.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain P - contact count / total energy / energy per contact / energy per residue : 1812 31168 17.20 76.96 target 2D structure prediction score : 0.56 Monomeric hydrophicity matching model chain P : 0.70 3D Compatibility (PKB) : 17.20 2D Compatibility (Sec. Struct. Predict.) : 0.56 1D Compatibility (Hydrophobicity) : 0.70 QMean score : 0.335

(partial model without unconserved sides chains): PDB file : Tito_4CRM.pdb: (Unconserved sides chains are recalculated) : Sequence: align-4CRM-query.scw PDB file : Tito_Scwrl_4CRM.pdb: