Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MKKIPVTVLSGYLGAGKTTLLNSILQNR-----EGLKIAVIVNDMSEVNIDAGLVKQEGGLSRTDEKLVEMSNGCICCTL------REDLLIEVEKLA---KDGRFDYIVIESTGISEPIPVAQTFSYIDEEMGIDLTKFCQLDTMVTVVDANRFWHDYQSGESLLDRKEALGEKDEREIADLLIDQIEFCDVLILNKCDLVSEQELEQLENVLRKLQPRARFIRSVKGNVKPQEILHTGLFNFEEASGSAGWIQELTAGHAEHTPETEEYGISSFVYKRRLPFHSTRFYRWLDQMPKNVVRAKGIVWCASHNNLALLMSQAGPSVTIEPVSYWVAALPKLEQEQVKQQEPEILEEWDPEFGDRLTQLVFIGTDLDEETITKELDQCLLTEYEFDSDWSLFEDPFKWKLNQ 4XC8 Chain:A ((228-399)) --AVPVLGITGTGGAGKSSLTDELIRRFRLDQDDALSIAVISIDPSRRKSGGALLGD-------RIRMNAINHPNIFMRSLATREAGSEISQALPDVIAACKAARFDLVIVETSGIGQGDAAI----------------VPHVDLSLYVMTPEFGAASQ----------------------LEKIDMLDFADFVAINKFDRKGAQ--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 4XC8.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 : 697 -89810 -128.85 -623.68 target 2D structure prediction score : 0.54 Monomeric hydrophicity matching model chain A : 0.62 3D Compatibility (PKB) : -128.85 2D Compatibility (Sec. Struct. Predict.) : 0.54 1D Compatibility (Hydrophobicity) : 0.62 QMean score : 0.437

(partial model without unconserved sides chains): PDB file : Tito_4XC8.pdb: (Unconserved sides chains are recalculated) : Sequence: align-4XC8-query.scw PDB file : Tito_Scwrl_4XC8.pdb: