Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MKKIPVTVLSGYLGAGKTTLLNSILQNREGLKIAVIVNDMSEVNIDAGLVKQEGGLSRTDEKLVEMSNGCICCTLREDLLIEVEKLAKDG-----RFDYIVIESTGISEPIPVAQTFSYIDEEMGIDLTKFCQLDTMVTVVDANRFWHDYQSGESLLDRKEALGEKDEREIADLLIDQIEFCDVLILNKCDLVSEQELEQLENVLRKLQPRARFIRSVKGNVKPQEILHTGLFNFEEASGSAGWIQELTAGHAEHTPETEEYGISSFVYKRRLPFHSTRFYRWLDQMPK----NVVRAKGIVWCASHNNLALLMSQAGPSVTIEPVSYWVAALPKLEQEQVKQQEPEILEEWDPEFGDRLTQLVFIGTDLDEETITKELDQCLLTEYEFDSDWSLFEDPFKWKLNQ 1NIJ Chain:A ((2-318)) -NPIAVTLLTGFLGAGKTTLLRHILNEQHGYKIAVIENEFGEVSVDDQLIGDRA------TQIKTLTNGCICCSRSNELEDALLDLLDNLDKGNIQFDRLVIECTGMADPGPIIQTFFS-----HEVLCQRYLLDGVIALVDAVHADEQMNQF-------------------TIAQSQVGYADRILLTKTDVAGEA--EKLHERLARINARAPVYTVTHGDIDLGLLFNTNGFMLEE--------NVVSTKPRFHFIADKQNDISSIVVELDYPVDISEVSRVMENLLLESADKLLRYKGMLWIDGEPNRLLFQGVQ------------------------RLYSADWDRPWGDE--KPHSTMVFIGIQLPEEEIRAAFAGL----------------------RK

General information: TITO was launched using: RESULT: Template: 1NIJ.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 : 1692 -221840 -131.11 -720.26 target 2D structure prediction score : 0.63 Monomeric hydrophicity matching model chain A : 0.73 3D Compatibility (PKB) : -131.11 2D Compatibility (Sec. Struct. Predict.) : 0.63 1D Compatibility (Hydrophobicity) : 0.73 QMean score : 0.533

(partial model without unconserved sides chains): PDB file : Tito_1NIJ.pdb: (Unconserved sides chains are recalculated) : Sequence: align-1NIJ-query.scw PDB file : Tito_Scwrl_1NIJ.pdb: