Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MPQKTKNTPMMEQYLSIKAQYQDAFLFYRLGDFYELFYEDAIKASQLLELTLTSRNRNAEEPIPMCGVPHHAAQGYIDALIEKGYKVAICEQVEDPKTTKGMVKREVIQLVTPGTVMDSKGLSAKDNNFLTAVVSQGNEFGFAYADLSTGELKTARLHDEEAVLNEASALQTKELVLGSEITD--TLREQLSGRLGLVFSQQNEMEENAEFSFLTSELVDPLE-KEATGKLLTYLSVTQKRSLAHIQKAVEYQPDHFLKMDYYSKFNLELSQSIRTGKKHGTLLWLLDETKTAMGGRLLKQWLDRPLIQAKQIKARQEMVASLLDSYFERIDLQSALTKVYDLERLAGRVAFGNVNGRDLIQLKTSLEQVPMIRGLIEGIDQGQWQSLLSEMQPMDHLVQLIDQAIQDDPPLQITEGNIIKDGFNEQLDMYRSAMRNGKKWLAELEAKERQETGIKNLKIGFNRVFGYYIEITKANLGNAELEKYERKQTLANAERFITPELKELETQILEAEEKSVDLEYQLFLAVREEVKKAIQPLQVLAKAISAVDVLQSFATISERYQYVRPELVSDKHQLLIKDGRHPVVEKVLGHQEYIPNSVEMAEDEMILLITGPNMSGKSTYMRQLALTVLMAQMGCFVPAKQAVLPIFDRIFTRIGASDDLIAGQSTFMVEMMEANQALRYATPNSLILFDELGRGTATYDGMALAQAIIEYIHRHVQAKTLFSTHYHELTVLEKELPQLKNVHVGAVEKDGEVVFLHKMMDGPADKSYGIHVAKIAGLPSNLLERAADILHTLENGDNGHHTVPAEVEEKTKTAKQEQIKPPAEKVNQDHIQDRVKEENQQLSLFSELSENETEVIESLKQINLLEMTPMDALNTLYELQKQL 1NNE Chain:B ((15-762)) --------PLLQQYVELRDQYPDYLLLFQVGDFYECFGEDAERLARALGLVLTHKT-SKDFTTPMAGIPLRAFEAYAERLLKMGFRLAVADQVEP------LVRREVTQLLTPGTLL-QESLLPREANYLAAIAT-GDGWGLAFLDVSTGEFKGTVLKSKSALYDELFRHRPAEVLLAPELLENGAFLDEFRKRFPVMLSEAP-FEPEGE---------GPLALRRARGALLAYAQRTQGGALS-LQPFRFYDPGAFMRLPEATLRALEVFEPLRG---QDTLFSVLDETRTAPGRRLLQSWLRHPLLDRGPLEARLDRVEGFVREGALREGVRRLLYRLADLERLATRLELGRASPKDLGALRRSLQILPELRALL-GEEVG-----LPDLSPLK---EELEAALVEDPPLKVSEGGLIREGYDPDLDALRAAHREGVAYFLELEERERERTGIPTLKVGYNAVFGYYLEVTRPYYERVPKE-YRPVQTLKDRQRYTLPEMKEKEREVYRLEALIRRREEEVFLEVRERAKRQAEALREAARILAELDVYAALAEVAVRYGYVRPRF-GDRLQ--IRAGRHPVVER---RTEFVPNDLEMAHE--LVLITGPNMAGKSTFLRQTALIALLAQVGSFVPAEEAHLPLFDGIYTRIGASDDLAGGKSTFMVEMEEVALILKEATENSLVLLDEVGRGTSSLDGVAIATAVAEALHER-RAYTLFATHYFELTAL--GLPRLKNLHVAAREEAGGLVFYHQVLPGPASKSYGVEVAAMAGLPKEVVARARALLQAM------------------------------------------------------------------------------------------

General information: TITO was launched using: RESULT: Template: 1NNE.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 : 3875 -71233 -18.38 -96.39 target 2D structure prediction score : 0.60 Monomeric hydrophicity matching model chain B : 0.81 3D Compatibility (PKB) : -18.38 2D Compatibility (Sec. Struct. Predict.) : 0.60 1D Compatibility (Hydrophobicity) : 0.81 QMean score : 0.432

(partial model without unconserved sides chains): PDB file : Tito_1NNE.pdb: (Unconserved sides chains are recalculated) : Sequence: align-1NNE-query.scw PDB file : Tito_Scwrl_1NNE.pdb: