Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MSILEVKNLSHGFGDRAIFEDVSFRLLKGEHIGLVGANGEGKSTFMSIVTGKMLPDEGKVEWSKYVTAGYLDQHSVLAERQSVRDVLRTAFDELFKAEARINDLYMKMAEDGADVDALMEEVGELQDRLESRDFYTLDAKIDEVARALGVMDFGMDTDVTSLSGGQRTKVLLAKLLLEKPDILLLDEPTNYLDAEHIDWLKRYLQNYENAFVLISHDIPFLNDVINIVYHVENQQLTRYSGDYYQFQEVYAMKKSQLEAAYERQQKEIADLKDFVARNKARVATRNMAMSRQKKLDKMDIIELQSEKPKPSFDFKPARTPGRFIFQAKNLQIGY---NRPLTKPLNLTFERNQKVAIIGANGIGKTTLLKSLLGIISPIAGEVERGDYLELGYFEQ----EVEGGNRQTPLEAVWNAFPALNQAEVRAALARCGLTTKHIESQIQVLSGGEQAKVRFCLLMNRENNVLVLDEPTNHLDVDAKDELKRALKEYRGSILMVCHEPDFYEGWIDQIWDFNNLT 2IWH Chain:A ((441-761)) --------FSLAYGAKILLNKTQLRLKRARRYGICGPNGCGKSTLMRAIAN------GQVD-------GFPTQEEC-----------RTVYVE-------------------HDIDGTHSDTSVLDFVFES-GVGTKEAIKDKLIE-FGFTDEMIAMPISALSGGWKMKLALARAVLRNADILLLDEPTNHLDTVNVAWLVNYLNTCGITSITISHDSVFLDNVCEYIINYEGLKLRKYKGNFTEF-----VKKCPAAKAYE----------------------------------ELSNTDLEFKFPEPGY-LEGVKTKQKAIVKVTNMEFQYPGTSKPQITDINFQCSLSSRIAVIGPNGAGKSTLINVLTGELLPTSGEVYTHENCRIAYIKQHAFAHIESHLDKTPSEYI----------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 2IWH.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 : 1292 -110786 -85.75 -352.82 target 2D structure prediction score : 0.64 Monomeric hydrophicity matching model chain A : 0.70 3D Compatibility (PKB) : -85.75 2D Compatibility (Sec. Struct. Predict.) : 0.64 1D Compatibility (Hydrophobicity) : 0.70 QMean score : 0.396

(partial model without unconserved sides chains): PDB file : Tito_2IWH.pdb: (Unconserved sides chains are recalculated) : Sequence: align-2IWH-query.scw PDB file : Tito_Scwrl_2IWH.pdb: