Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MLKLEQVSKVYKGGKKAVNSIDLDIAKGEFICFIGPSGCGKTTTMKMINRLIEPSSGRIFIDGENIMEQDPVELRRKIGYVIQQIGLFPHMTIQQNISLVPKLLKWPEEKRKERARELLKLVDMGPEYLDRYPHELSGGQQQRIGVLRALAAEPPLILMDEPFGALDPITRDSLQEEFKKLQRTLNKTIVFVTHDMDEAIKLADRIVILKAGEIVQVGTPDEILRNPANEFVEEFIGKERLIQSRPDIERVEQMMNRTPVTVSADKTLSQAIQLMREKRVDSLLVVDRQNVLKGYVDVEMIDQNRKKASIVGDVYRSDIYTVQKGALLRDTVRKILKQGIKYVPVVDEQNHLAGIVTRASLVDIVYDSIWGDEENQLMTI 2IT1 Chain:A ((3-237)) EIKLENIVKKFGN-FTALNNINLKIKDGEFMALLGPSGSGKSTLLYTIAGIYKPTSGKIYFDEKDVTELPP--KDRNVGLVFQNWALYPHMTVYKNIAFPLELRKAPREEIDKKVREVAKMLHIDK-LLNRYPWQLSGGQQQRVAIARALVKEPEVLLLDEPLSNLDALLRLEVRAELKRLQKELGITTVYVTHDQAEALAMADRIAVIREGEILQVGTPDEVYYKPKYKFVGGFLGNP---------------------------------------------------------------------------------------------------------------------------------------------

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 : 1225 -154973 -126.51 -659.46 target 2D structure prediction score : 0.68 Monomeric hydrophicity matching model chain A : 0.72 3D Compatibility (PKB) : -126.51 2D Compatibility (Sec. Struct. Predict.) : 0.68 1D Compatibility (Hydrophobicity) : 0.72 QMean score : 0.554

(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: