Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MDALCLQFFYEKGVIMSILTLNNITQQFGDKILYEGVDLQLNAGEHLGLIGQNGAGKSTLIKIITGEILPDDGQIHWQKNIHKGYLDQYVEVDETLTIEEFLKTAYAKEYEKEEKIAFLYQT---YSETFDDSLLEKAGKLQTELDQGVFYQIDTLVAEMSSGLGIDVLGLDSLLKNLSGGQRSKVILAKLLLENPDVLILDEPTNHLDDQHIQWLTQFLQDFDGAYIVISHDQEFLDQITTHIADIEFGKITKYTGHLKQALKQKEQNRESYLRQYHAQQKQIEKTEAYIRKYKAGSRSTMAKSRQKQLDKIERLTPPASASKAVFDFPFSPIVTTLAVETTDLVIGYDRPLLAPINLTIRFGENIAIRGFNGIGKSTLLKTLIGEIEKISGDFHFPDNTKINYFSQDLYW--ENPLE-TPLQYLSSQFPKATIKELRRQLAKAGLVNQLASEPLTTLSGGEQTKVKLAQLTMNQGNLLILDEPTNHIDQETKESLQDGIQKFPGTVIIVSHEQEFYQDLVQRVIEIEPK 2IW3 Chain:A ((445-765)) ---------------------------YGAKILLNKTQLRLKRARRYGICGPNGCGKSTLMRAIA-----------------NGQVDGFPTQEECRTV--YVEHDIDGTHSDTSVLDFVFESGVGTKEAIKDKLIE-------------FGFTDEMIAMPISAL--------------SGGWKMKLALARAVLRNADILLLDEPTNHLDTVNVAWLVNYLNTCGITSITISHDSVFLDNVCEYIINYEGLKLRKYKGNFTEFVK-KCPAAKAY--------EELSNTDLEFKFPEPGYLEGV-KTKQKAIVKV---------TNMEFQYP-----------------GTSKPQITDINFQCSLSSRIAVIGPNGAGKSTLINVLTGELLPTSGEVYTHENCRIAYIKQHAFAHIESHLDKTPSEYIQWRF-----------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 2IW3.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 : 1252 -26818 -21.42 -85.14 target 2D structure prediction score : 0.52 Monomeric hydrophicity matching model chain A : 0.69 3D Compatibility (PKB) : -21.42 2D Compatibility (Sec. Struct. Predict.) : 0.52 1D Compatibility (Hydrophobicity) : 0.69 QMean score : 0.409

(partial model without unconserved sides chains): PDB file : Tito_2IW3.pdb: (Unconserved sides chains are recalculated) : Sequence: align-2IW3-query.scw PDB file : Tito_Scwrl_2IW3.pdb: