Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MSQIAQPITIRNTTFKNRIIKGAMSEALANYEGQPNELHLGLYSAWAKGGLGCAITGNVMVNVEAKNEPGVVVIETERDLERLKEWAAVGKQYGMVQLIQLSHPGRQCPKGLNKETVAPSAVPFSPALATMFGNPRALTHEEILDIIKRFANAARICERAGFEGVQLHGAHGYLISQFLSPLTNKRTDQWGGSIENRTRFLLEVYKAVREATSDNFIISVKLNSADFQRGGISEEDVISVFKAVDEAGIDLIEISGGTYEAPAMAGAKADKRKASTIAREAYFLDFAEKIRQHVKCKLMVTGGFRTVEGMNAALASGACDFIGIARPLAVETDLTDRLIAGQDVRYAVKPIKTGLPFVDKMAIMEIIWYAAQFKAIGQGKKPNPKLSPLIVFLNYAKGNIKAVVQGRVNSRKSA 3KRU Chain:B ((2-310)) -SILHMPLKIKDITIKNRIMMSPMCMYSASTDGMPNDWHIVHYATRAIGGVGLIMQEATAVESRGRITDHDLGIWNDEQVKELKKIVDICKANGAVMGIQLAHAGRKCNISY-EDVVGPSPI----KAGDRYKLPRELSVEEIKSIVKAFGEAAKRANLAGYDVVEIHAAHGYLIHEFLSPLSNKRKDEYGNSIENRARFLIEVIDEVRKNWPENKPIFVRVSADDYMEGGINIDMMVEYINMIKDK-VDLIDVSSGGL------------LNVDINLYPGYQVKYAETIKKRCNIKTSAVGLITTQELAEEILSNERADLVALGREL--------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 3KRU.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain B - contact count / total energy / energy per contact / energy per residue : 1903 -187374 -98.46 -606.39 target 2D structure prediction score : 0.69 Monomeric hydrophicity matching model chain B : 0.71 3D Compatibility (PKB) : -98.46 2D Compatibility (Sec. Struct. Predict.) : 0.69 1D Compatibility (Hydrophobicity) : 0.71 QMean score : 0.527

(partial model without unconserved sides chains): PDB file : Tito_3KRU.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3KRU-query.scw PDB file : Tito_Scwrl_3KRU.pdb: