Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MDALCLQFFYEKGVIMSILTLNNITQQFGDKILYEGVDLQLNAGEHLGLIGQNGAGKSTLIKIITGEILPDDGQIHWQKNIHKGYLDQYVEVDETLTIEEFLKTAYAKEYEKEEKIAFLYQT---YSETFDDSLLEKAGKLQTELDQGVFYQIDTLVAEMSSGLGIDVLGLDSLLKNLSGGQRSKVILAKLLLENPDVLILDEPTNHLDDQHIQWLTQFLQDFDGAYIVISHDQEFLDQITTHIADIEFGKITKYTGHLKQALKQKEQNRESYLRQYHAQQKQIEKTEAYIRKYKAGSRSTMAKSRQKQLDKIERLTPPASASKAVFDFPFSPIVTTLAVETTDLVIGYDRPLLAPINLTIRFGENIAIRGFNGIGKSTLLKTLIGEIEKISGDFHFPDNTKINYFSQDLYW--ENPLE-TPLQYLSSQFPKATIKELRRQLAKAGLVNQLASEPLTTLSGGEQTKVKLAQLTMNQGNLLILDEPTNHIDQETKESLQDGIQKFPGTVIIVSHEQEFYQDLVQRVIEIEPK 2IWH Chain:A ((445-765)) ---------------------------YGAKILLNKTQLRLKRARRYGICGPNGCGKSTLMRAIAN-----------------GQVDGFPTQEECRTV--YVEHDIDGTHSDTSVLDFVFESGVGTKEAIKDKLIE-------------FGFTDEMIAMPISAL--------------SGGWKMKLALARAVLRNADILLLDEPTNHLDTVNVAWLVNYLNTCGITSITISHDSVFLDNVCEYIINYEGLKLRKYKGNFTEFVK-KCPAAKAY--------EELSNTDLEFKFPEPGYLEGV-KTKQKAIVKVTNME---------FQYP-----------------GTSKPQITDINFQCSLSSRIAVIGPNGAGKSTLINVLTGELLPTSGEVYTHENCRIAYIKQHAFAHIESHLDKTPSEYIQWRF-----------------------------------------------------------------------------------------------------

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 : 1255 -31308 -24.95 -99.39 target 2D structure prediction score : 0.52 Monomeric hydrophicity matching model chain A : 0.69 3D Compatibility (PKB) : -24.95 2D Compatibility (Sec. Struct. Predict.) : 0.52 1D Compatibility (Hydrophobicity) : 0.69 QMean score : 0.399

(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: