Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MLGGIEAGGTKFVCAVGREDGTIIDRIEFPTK-MPDETIEKVIQYFSQFSLQAIGIGSFGPVDNDKTSQTYGTITA-TPKAGWRHYPFLQTVKNEMKIPVGFSTDVNAAALGEFLFGEAKGLDSCLYITIGTGIGAGAIVEGRLLQGLSH--PEMGHIYIRRHPDDVYQGKCPYHGDCFEGLASGPAIEARWGKKA-------ADL--------SDIAQVWELEGYYIAQALAQYILILAPKKIILGGGVMQQKQVFSYIYQYVPKIMNSYLDFSELSDDISDYIVPPRLGSNAGIIGTLVLAHQALQAEAASGEVRS 2GUP Chain:A ((5-290)) TIATIDIGGTGIKFASLTPDGKILDKTSISTPENLEDLLAWLDQRLSEQDYSGIAMSVPGAVNQET-----GVIDGFSAVPYIHGFSWYEALS-SYQLPVHLENDANCVGLSELLAHP--ELENAACVVIGTGIGGAMIINGRLHRGRHGLGGEFGYMTTLAP--------AE-KLNNWSQLASTGNMVRYVIEKSGHTDWDGRKIYQEAAAGNILCQEAIERMNRNLAQGLLNIQYLIDPGVISLGGSISQNPDFIQGVKKAVEDFVDAYEEYT-----VAPVIQACTYHADANLYGALVNWLQEEK----------

General information: TITO was launched using: RESULT: Template: 2GUP.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 : 1428 -192584 -134.86 -721.29 target 2D structure prediction score : 0.63 Monomeric hydrophicity matching model chain A : 0.73 3D Compatibility (PKB) : -134.86 2D Compatibility (Sec. Struct. Predict.) : 0.63 1D Compatibility (Hydrophobicity) : 0.73 QMean score : 0.458

(partial model without unconserved sides chains): PDB file : Tito_2GUP.pdb: (Unconserved sides chains are recalculated) : Sequence: align-2GUP-query.scw PDB file : Tito_Scwrl_2GUP.pdb: