Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MAEPILHIEGLDKKIGSKQILKQISMDVMEGEIIGLLGPNGSGKTTLIRIIVGLLKQNSGSVTISGFQHDTEFEKAMEAVGAIVENPEFYPYLTGWENLKHFANMHKKIADERLDEVVERVGLTSAIHDKVKTY----SLGMRQRLGIAQAILHRPKLLILDEPTNGLDPAGMKDFRDHIKELAEMEGTAVLFATHLLREVEDLCDRVIIIQKGEIKAEVSLQGTDQTTEKAIIEVQPQEKALNWLTGNQ----YQAESQDGTIVV-EVAKENIPELNRSLVGQDLNVFSITPYTQSLEDEFIKATTAHQEEGEELV 2IT1 Chain:A ((4-263)) -----IKLENIVKKFGNFTALNNINLKIKDGEFMALLGPSGSGKSTLLYTIAGIYKPTSGKIYFDE-KDVTELPPKDRNVGLVFQNWALYPHMTVYKNIA-FPLELRKAPREEIDKKVREVAKMLHIDKLLNRYPWQLSGGQQQRVAIARALVKEPEVLLLDEPLSNLDALLRLEVRAELKRLQKELGITTVYVTHDQAEALAMADRIAVIREGEI---LQVGTPDEVYYK------PKYKFVGGFLGNPPMNFVEAKVEDGKLVITEKSKLPIPK-----------------------------------------

General information: TITO was launched using: RESULT: Template: 2IT1.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain A - contact count / total energy / energy per contact / energy per residue : 1223 -135702 -110.96 -540.65 target 2D structure prediction score : 0.57 Monomeric hydrophicity matching model chain A : 0.73 3D Compatibility (PKB) : -110.96 2D Compatibility (Sec. Struct. Predict.) : 0.57 1D Compatibility (Hydrophobicity) : 0.73 QMean score : 0.459

(partial model without unconserved sides chains): PDB file : Tito_2IT1.pdb: (Unconserved sides chains are recalculated) : Sequence: align-2IT1-query.scw PDB file : Tito_Scwrl_2IT1.pdb: