Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MSFFKKLKEKITKQTDSVSEKFKDGLEKTRNSFQNKVNDLVSRYRKVDEDFFEELEEVLISADVGFTTVMELIDELKKEVKRRNIQDPKEVQSVISEKLVEIYNSGDEQISELNIQDGRLNVILLVGVNGVGKTTTIGKLAHKMKQEGKSVVLAAGDTFRAGAIEQLEVWGERTGVPVIKQTAGSDPAAVIYDAVHAAKARNADVLICDTAGRLQNKVNLMKELEKVKRVIEREVPEAPHEVLLALDATTGQNAMAQAKEFSKATNVTGIALTKLDGTAKGGIVLAIRNELHIPVKLVGLGEKVDDLQEFDPESYVYGLFSDLVEKADD 2XXA Chain:D ((20-299)) -------------------------------------ISLF-RGKKIDDDLFEELEEQLLIADVGVETTRKIITNLTEGASRKQLRDAEALYGLLKEEMGEILAKVDE---PLNVEGKAPFVILMVGVNGVGKTTTIGKLARQFEQQGKSVMLAAGDTFRAAAVEQLQVWGQRNNIPVIAQHTGADSASVIFDAIQAAKARNIDVLIADTAGRLQNKSHLMEELKKIVRVMKKLDVEAPHEVMLTIDASTGQNAVSQAKLFHEAVGLTGITLTKLDGTAKGGVIFSVADQFGIPIRYIGVGERIEDLRPFKADDFIEALFA--------

General information: TITO was launched using: RESULT: Template: 2XXA.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain D - contact count / total energy / energy per contact / energy per residue : 1411 -169665 -120.24 -605.94 target 2D structure prediction score : 0.72 Monomeric hydrophicity matching model chain D : 0.86 3D Compatibility (PKB) : -120.24 2D Compatibility (Sec. Struct. Predict.) : 0.72 1D Compatibility (Hydrophobicity) : 0.86 QMean score : 0.651

(partial model without unconserved sides chains): PDB file : Tito_2XXA.pdb: (Unconserved sides chains are recalculated) : Sequence: align-2XXA-query.scw PDB file : Tito_Scwrl_2XXA.pdb: