Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MAQYIYTMNRVSKMVPPKREILKDISLSFFPGAKIGVLGLNGAGKSTLLRIMAGVDKDFSGEARAQPGIKIGYLEQEPPLDPTKDVRGNVEDGVREALDALERLDQVFAEYADPDADFDALAKEQEKLESIIHAWDAHNLNNQLEIAADALNLPAWDADVTKLSGGERRRVALCRLLLSKPDMLLLDEPTNHLDAESVSWLERFLKDFPGTIVAITHDRYFLDNVAEWILELDRGHGIPYQGNYTSWLEQKNARLEQEQKQEESFAKALKKELEWVRQNAKGQQKKNKARMERFEELNSREFQQRNETSEIYIPPGPRLGNKVVEVENISKSFGDRLLYENLSFTVPPAAIVGIVGPNGAGKTTLFRMMTGEQKPDTGTVTLGDS---------VKVAYVGQIRDTLDDNKTVWEEVSGGLDILKVGD--YEIASRAYIGRFNFKGQDQQKRVGELSGGERNRLQLAKILQQGANVILLDEPSNDLDVETLRALEDAILVF----PGTVMVVSHDRWFLDRIATHILSFEDEQPEFYTGNYTEFEAYRRAKLGDDAQPHRKKYKKISG 2AWN Chain:B ((3-222)) ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------SVQLQNVTKAWGEVVVSKDINLDIHEGEFVVFVGPSGCGKSTLLRMIAGLETITSGDLFIGEKRMNDTPPAERGVGMVFQSYAL-YPHLSVAENMSFGLKLAGAKKEVINQRVNQVAEVLQLAH-LLDRKPKALSGGQRQRVAIGRTLVAEPSVFLLDEPLSNLDAALRVQMRIEISRLHKRLGRTMIYVTHDQVEAMTLADKIVVLD-AGRVAQVGKPLELY-----------------------

General information: TITO was launched using: RESULT: Template: 2AWN.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 : 1025 -19415 -18.94 -94.71 target 2D structure prediction score : 0.57 Monomeric hydrophicity matching model chain B : 0.64 3D Compatibility (PKB) : -18.94 2D Compatibility (Sec. Struct. Predict.) : 0.57 1D Compatibility (Hydrophobicity) : 0.64 QMean score : 0.431

(partial model without unconserved sides chains): PDB file : Tito_2AWN.pdb: (Unconserved sides chains are recalculated) : Sequence: align-2AWN-query.scw PDB file : Tito_Scwrl_2AWN.pdb: