Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MITVNDVSLHFSDRKLFDDVNIKFTPGNCYGLIGANGAGKSTFLKVLSGDLQPSTGSVTMGP--DERMAVLKQNHYD--YEDYTVLETVIMGHKRLYEVLKEKDAIYMKEDFTDEDGIRAAELEGEFAELNGWEAEPEAAVLLQGLNIPEELHHQQMSELTGGQKVKVLLAQTLFGKPDVLLLDEPTNGLDIQSINWLEEFLINFENTVIVVSHDRHFLNKVCTHMADLDFGKIKLYVGNYDFWLESSQLAAKLQANANAKKEEQIKELQEFIARFSANASKSKQATSRKKMLEKITLDDIQPSSRRYPFVGFKPEREIGNDLLQVENVSVTIDGKKILDDISFNLSKEDKVAFVAENDITTTTLFKVIMGEITPDTGTVRWGVTTSNSYLPKDTTKEFDTDLTILDWLRQYASKEEDDNTFLRSFLGRMLFSGEEVLKPVNVLSGGEKVRCMLSKMMLSKANVLVLDDPTNHLDLESITALNDGLMAFTGSILFASHDHQFIQTLANRIIAVSDKGVIDRADTTYDEFLENADIQKQLNELWA 2IW3 Chain:A ((440-730)) -----EFSLAYGAKILLNKTQLRLKRARRYGICGPNGCGKSTLMRAIA------NGQVDGFPTQEECRTVYVEHDIDGTHSDTSVLDFVFESGVGTKEAIKDK---LIEFGFTDEM-----------------IAMP-------------------ISALSGGWKMKLALARAVLRNADILLLDEPTNHLDTVNVAWLVNYLNTCGITSITISHDSVFLDNVCEYIINYEGLKLRKYKGNFTEFVKKCPAAKAYEELSNTDLEFKFPEPGYL------EGVKTKQ-----KAIVKVTNMEFQ-----YPGTS-KPQ----------------------ITDINFQCSLSSRIAVIGPNGAGKSTLINVLTGELLPTSGEV--------------------------------------------------------------------------------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 2IW3.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 : 1191 -33358 -28.01 -116.23 target 2D structure prediction score : 0.59 Monomeric hydrophicity matching model chain A : 0.66 3D Compatibility (PKB) : -28.01 2D Compatibility (Sec. Struct. Predict.) : 0.59 1D Compatibility (Hydrophobicity) : 0.66 QMean score : 0.375

(partial model without unconserved sides chains): PDB file : Tito_2IW3.pdb: (Unconserved sides chains are recalculated) : Sequence: align-2IW3-query.scw PDB file : Tito_Scwrl_2IW3.pdb: