Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MPKKKPTPIQLNPAPDGSAVNGTSSAETNLEALQKKLEELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV 4AN3 Chain:A ((3-282)) -----------------------------------------------------------LGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDEMANE--GTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYP------------------------------------------RPPMAIFELLDYIVNEPPPKLPSAVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL------------

General information: TITO was launched using: RESULT: Template: 4AN3.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 : 1450 -173247 -119.48 -623.19 target 2D structure prediction score : 0.70 Monomeric hydrophicity matching model chain A : 0.88 3D Compatibility (PKB) : -119.48 2D Compatibility (Sec. Struct. Predict.) : 0.70 1D Compatibility (Hydrophobicity) : 0.88 QMean score : 0.414

(partial model without unconserved sides chains): PDB file : Tito_4AN3.pdb: (Unconserved sides chains are recalculated) : Sequence: align-4an3-query.scw PDB file : Tito_Scwrl_4AN3.pdb: