Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MLQLKDIKKYYKVGETTTKALDGVSVAFRQKEFVAILGPSGSGKTTMLNVIGGLDNYDSGDMVINGKSTKDFKDSDWDAYRNNSIGFIFQSYNLIGHLGIIENVELGMTLSGVSKDEKRKRAEDALHRVGLTNHMHKKPNQLSGGQMQRVAIARALANDPDILLCDEPTGALDTETSIQIMELIQELSK-EKLVIMVTHNPELAHQYADRIIEFSDGKILTDSHPHIERPKDDQFNLRRTKMSFWTALKLSFNNIRTKKGRTFLTSFASSIGIIGIAIVLSLSSGFQKQIDNTQAETMAKFPITISKVTTNQTRDDAGLGASKADYPDSKTITAKVSEEDKAQHTNKIDQTYVDYVTDIDPNLSNNIGFTRTTGINLLRDVNGKVQPVSFSNQNPDTESLSLSSTMSAMTGVGVSSFPTQLDTSKENFLKDNYSLLAGSYPAS------ATDVVLIVDGNNNTNINALKNLGFDVKEDEKLDFDDIVGTTFKLVNNNTYYTKLPTGNFIPNTDYDAMYQNASDELKISGILRVKSSSTMNLLSPGIAYSDQLTTQIVNENKESEIVKAQRDSGVNVLTTEKVDENAKQTLLSYLGGDSLPSSIMIYPNNFEDKEKILDYLDDYNKGKSDEDKIIYTDLAGTMTELTGGLMDAITYVLIAFAGISLVTSMIMISIITYTSVIERTKEIGVLKALGARKKDITRVFDAETCILGISSGILGVFIAWLATFPINSILYNMTDLKNVAQLNPVHAIILVIVSTILTMLGGHLPARMAAKKDAAIALRAE 5NIL Chain:K ((4-648)) LLELKDIRRSYPAGDEQVEVLKGISLDIYAGEMVAIVGASGSGKSTLMNILGCLDKATSGTYRVAGQDVATLDADALAQLRREHFGFIFQRYHLLSHLTAEQNVEVPAVYAGLERKQRLLRAQELLQRLGLEDRTEYYPAQLSGGQQQRVSIARALMNGGQVILADEPTGALDSHSGEEVMAILHQLRDRGHTVIIVTHDPQVA-AQAERVIEIRDGEIVRNPP-----------GWRQFVSGFNEALTMAWRALAANKMRTLLTMLGIIIGIASVVSIVVVGDAAKQMVLADIRSI-GTNTIDVYPGKDFGDDDPQYQ--Q--AL--KYD-D-----------LIAIQKQ--PWVAS--------ATPAVSQNLRL-RYNN-VDVAAS------------------A-NGVSGD-----------YFNVYGMTFSEGNTFNQEQLNGRAQVVVLDSNTRRQLFP----------------HKADVVGEVILV---------------------------GNMPARVIGVAEEKQSMFGS-SKVLRVWLP--------YSTMSGRV----------------------------MGQSWLNSITVRVKEGFDSAEAEQQLTRLLSL-RHGKKDFFTWNMDGVLKTVEKTTRTLQLFLTLVAVISLVVGGIGVMNIMLVSVTERTREIGIRMAVGARASDVLQQFLIEAVLVCLVGGALGITLSLLIAFTLQLFLP-----GWEIGFSPLALLLAFLCSTVTGILFGWLPARNAARLDPVDALARE

General information: TITO was launched using: RESULT: Template: 5NIL.pdb Alignment : align.pir Tito was launched with SMD and SCWRL Tito text output Monomeric PKB - chain K - contact count / total energy / energy per contact / energy per residue : 2955 -111248 -37.65 -179.72 target 2D structure prediction score : 0.63 Monomeric hydrophicity matching model chain K : 0.71 3D Compatibility (PKB) : -37.65 2D Compatibility (Sec. Struct. Predict.) : 0.63 1D Compatibility (Hydrophobicity) : 0.71 QMean score : 0.325

(partial model without unconserved sides chains): PDB file : Tito_5NIL.pdb: (Unconserved sides chains are recalculated) : Sequence: align-5NIL-query.scw PDB file : Tito_Scwrl_5NIL.pdb: