Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MTKLIEFKHVQKKYDGKYVIDDLNLAIKKGEIFVLVGPSGSGKTTTLKMINGLSKPSAGDIYFKGKSLNEYNLQKMRWNMGYVLQQIALFPTMTVKQNIEVIPEMLGWEKQKRADRVDELLQKVGLSPDIYRDRMPRELSGGEQQRIGIIRAIAASPDVILMDEPFSALDPISRNSLQELVLSLHEELGTTIVFVTHNMEEAIKLGDRIAFMKDGEIIQCDTPEQLLMNPKNDYVRHFFDEPKQTKEWRVEDLVVNGYFLNEIPENARQQVCFDTPMKEVYSLLSVYPSIVIVEKQRSIGSLTSKEIFAFLSREEEGNENI 4XIG Chain:S ((1-238)) MVASVSIQNVVKRYDKTTVVHGVSLDIEPGEFVVLVGPSGCGKSTTLRMVAGLEEISGGTIRIDGRVIND--LAPKDRDVAMVFQNYALYPHLNVRDNISFGLRLKRTKKSVIDAAVKTAADILGLQPLL--ERKPSDLSGGQRQRVAMGRAIVRDPKVFLFDQPLSNLDAKLRTQMRAEIKRLHQRLGTTVIYVTHDQVEAMTLADRIVVMRDGLIEQIGKPMDLFLHPANTFVASFIGSP-------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 4XIG.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain S - contact count / total energy / energy per contact / energy per residue : 1254 -156341 -124.67 -656.89 target 2D structure prediction score : 0.63 Monomeric hydrophicity matching model chain S : 0.73 3D Compatibility (PKB) : -124.67 2D Compatibility (Sec. Struct. Predict.) : 0.63 1D Compatibility (Hydrophobicity) : 0.73 QMean score : 0.474

(partial model without unconserved sides chains): PDB file : Tito_4XIG.pdb: (Unconserved sides chains are recalculated) : Sequence: align-4XIG-query.scw PDB file : Tito_Scwrl_4XIG.pdb: