Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MKKIPVTVLSGYLGAGKTTLLNSILQNREGLKIAVIVNDMSEVNIDAGLVKQEGGLSRTDEKLVEMSNGCICCTLREDLLIEVEKLAK----DGRFDYIVIESTGISEPIPVAQTFSYIDEEMGIDLTKFCQLDTMVTVVDANRFWHDYQSGESLLDRKEALGEKDEREIADLLIDQIEFCDVLILNKCDLVSE--QELEQLENVLRKLQPRARFIRSVKGNVKPQEILHTGLFNFEEASGSAGWIQELTAGHAEHTPETEEYGISSFVYKRRLPFHSTRFYRWLDQMPKNVVRAKGIVWCASHNNLALLMSQAGPSVTIEPVSYWVAALPKLEQEQVKQQEPEILEEWDPEFGDRLTQLVFIGTDLDEETITKELDQCLLTEYEFDSDWSLFEDPFKWKLNQ 4LPS Chain:A ((44-214)) -EGLYVLNFMSSPGSGKTTMLENLADFK-DFKFCVVEGDLQ-TNRDADRLRK------KGVSAHQITTGEACHLEA-SMIEGAFDLLKDEGALEKSDFLIIENVGNLVCPS---SY-------------NLGAAMNIVLLSVPEGDDKVL----------------------KYPTMFMCADAVIISKADMVEVFNFRVSQVKEDMQKLKPEAPIFLMS----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 4LPS.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 : 859 -117268 -136.52 -710.72 target 2D structure prediction score : 0.57 Monomeric hydrophicity matching model chain A : 0.61 3D Compatibility (PKB) : -136.52 2D Compatibility (Sec. Struct. Predict.) : 0.57 1D Compatibility (Hydrophobicity) : 0.61 QMean score : 0.450

(partial model without unconserved sides chains): PDB file : Tito_4LPS.pdb: (Unconserved sides chains are recalculated) : Sequence: align-4LPS-query.scw PDB file : Tito_Scwrl_4LPS.pdb: