Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MGAPKRLGKYELGRTLGTGNFSKVKIARDTETGKEWAIKVIDKEQLVRERMEEQLKREIAVMKMLRQPNIIELHEVMQTSHHIYLVLELVTGGELFEKIASAKRFDEPTARHYFHQLICGINYCHRQGIAHRDLKPENLLLDANDTLKISDFGLSNLQRTSVSGGTMLQTVCGTPNYVAPEVLKEQGYDGLKADIWSCGVVLFVMMAGYLPFDDENVNALFTKIERGEFRMARHFSADARDLISRMLTVDPQERISLDDVIAHPWFCVDWNPAMLTRGESHSSPNTAQISNAIRNM 3FE3 Chain:B ((51-315)) ----PHIGNYRLLKTIGKGNFAKVKLARHILTGREVAIKIIDKTQL-NPTSLQKLFREVRIMKILNHPNIVKLFEVIETEKTLYLIMEYASGGEVFDYLVAHGRMKEKEARSKFRQIVSAVQYCHQKRIVHRDLKAENLLLDADMNIKIADFGFSNEFTVGG----KLDAFCGAPPYAAPELFQGKKYDGPEVDVWSLGVILYTLVSGSLPFDGQNLKELRERVLRGKYRIPFYMSTDCENLLKRFLVLNPIKRGTLEQIMKDRWINAGHEEDE----------------------

General information: TITO was launched using: RESULT: Template: 3FE3.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain B - contact count / total energy / energy per contact / energy per residue : 1275 -149075 -116.92 -562.55 target 2D structure prediction score : 0.72 Monomeric hydrophicity matching model chain B : 0.82 3D Compatibility (PKB) : -116.92 2D Compatibility (Sec. Struct. Predict.) : 0.72 1D Compatibility (Hydrophobicity) : 0.82 QMean score : 0.526

(partial model without unconserved sides chains): PDB file : Tito_3FE3.pdb: (Unconserved sides chains are recalculated) : Sequence: align-3FE3-query.scw PDB file : Tito_Scwrl_3FE3.pdb: