Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MSILKAENLYKTYGDKTLFDHISFHIEENERIGLIGPNGTGKSTLLKVIAGLESIEEGEI-TKSGSVQVEFLHQDPELPAGQTVLEHIYSGESAVMKTLREYEKALYELGKDPENEQRQKHLLAAQAKMDANNAWDANTLAKTVLSKLGVNDVTKPVNELSGGQKKRVAIAKNLIQPADLLILDEPTNHLD-----NETIEWLEGYLSQYPGAVMLVTHDRYFLNRVTNRIYELERGSLYTYKGNYEVFLEKRAEREAQAEQKETKRQNLLRRELAWLRRGAKARSTKQKARIDRVE-TLKEQTGPQSSGSLDFAIGSHRLGKQVIEAENVMIAYDGRMLVDRFNELVIPGERIGIIGPNGIGKTTLLNALAGRHTPDGGDITIGQTVRIGYYTQDHSEMNGELKVIDYIKETAEVVKTADGDMITA-----EQMLERFLFPRSMQQTYIRKLSGGEKRRLYLLQVLMQEPNVLFLDEPTNDLDTETLSVLEDYIDQFP----GVVITVSHDRYFLDRVVDRLIVFEGNGVISRFQGSYSDYMEESKAKKAAPKPAAEEKTAEAEPKKKRKKLSYKDQLEWDGIEDKIAQLEEKHEQLEADIAAAGSDFGKIQELMAEQAKTAEELEAAMDRWTELSLMIEELES 3OZX Chain:A ((23-461)) --------------------------KNNTILGVLGKNGVGKTTVLKILAGEIIPNFGDPNSKVGKDEVLKRFRGKEI---YNYFKELYSNELKIVHKIQYVEYASKFL-KGTVNE--------ILTKIDERGKKDE---VKELLNM--TNLWNKDANILSGGGLQRLLVAASLLREADVYIFDQPSSYLDVRERMNMAKAIRELLKNKY---VIVVDHDLIVLDYLTDLIHIIY--------GESSVY-----GRVSKSYAARVGINNFLKGYLP---------AENMKIRPDEIKFMLK----------LKTKMKWTKIIKKL---------GDFQLVVD--NGEAKEGEIIGILGPNGIGKTTFARILVGEITADEGSVTPEKQI-LSYKPQRIFP--------NYDGTVQQYLENASKDALSTSSWFFEEVTKRLNLHRLLESN-VNDLSGGELQKLYIAATLAKEADLYVLDQPSSYLDVEERYIVAKAIKRVTRERKAVTFIIDHDLSIHDYIADRIIVFKG---------------------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 3OZX.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 : 2142 -176655 -82.47 -427.74 target 2D structure prediction score : 0.57 Monomeric hydrophicity matching model chain A : 0.69 3D Compatibility (PKB) : -82.47 2D Compatibility (Sec. Struct. Predict.) : 0.57 1D Compatibility (Hydrophobicity) : 0.69 QMean score : 0.368

(partial model without unconserved sides chains): PDB file : Tito_3OZX.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3OZX-query.scw PDB file : Tito_Scwrl_3OZX.pdb: