Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MRCQHCHQNEATIRLNMQINSVHKQMVLCETCYNELTRKPSMSMGPQSFGFPFEQAFQPKEQSAAKQSEKKGLLDELAQNITNGAKAGLIDPVIGRDDEVARVIEILNRRNKNNPVLIGEPGVGKTAIAEGLALKIAEGDVPNKLKNKELYLLDVASLVANTGIRGQFEERMKQLITELKE-RKNVILFIDEIHLLVGAGSAEGSMDAGNILKPALARGELQVIGATTLKEYRQ-IEKDAALERRFQPVMVQEPSIEQAILILQGIKDKYEAYHGVTFSDEAIKACVTLSSRYIQDRHLPDKAIDLLDEAGSKANLLIDELND--EDAAERLTAIEAEKT---KALEE------------ENYEL---AAKLRDE--------ELALEK------------------------------KLNS-------SSAHTAVTVEAEHIQEIVEQKTGIPVGKLQADEQTKMKELEAKLHERVIGQEAAVQKVAKAVRRSRAGLKSKNRPVGSFLFVGPTGVGKTELSKTLADELFGTKDAIIRLDMSEYMEKHAVSKIIGSPPGYVGHEEAGQLTEKVRRNPYSIVLLDEIEKAHPDVQHMFLQIMEDGRLTDSQGRTVSFKDTVIIMTSNAGAGEKQTKVGFQSDDSVIEEQTLIDSLSMFFKPEFLNRFDSIIEFRSLEKEHLVKIVSLLLGELEETLAERGISLNVTDEAKEKIAELGYHPSFGARPLRRTIQEWVEDEMTDLLLDNGEITS--FHVILEDDKIKVRAK 4CIU Chain:A ((17-711)) -----------------------------------------------------------------------QALKKYTIDLTERAEQGKLDPVIGRDEEIRRTIQVLQRRTKNNPVLIGEPGVGKTAIVEGLAQRIINGEVPEGLKGRRVLALDMGALVAG-----EFEERLKGVLNDLAKQEGNVILFIDALHTMVG--------DAGNMLKPALARGELHCVGATTLDEYRQYI---------FQKVFVAEPSVEDTIAILRGLKERYELHHHVQITDPAIVAAATLSHRYIADRQLPDKAIDLIDEAASSIRMQIDSKPEELDRLDRRIIQLKLEQQALM-----LDMLNEELSDKERQYSELEEEWKAEKASLSGTQTIKAELEQAKIAIEQARRVGDLARMSELQYGKIPELEKQLEAATQLEGKTMRLLRNKVTDAEIAEVLARWTGIPVSRMMESEREKLLRMEQELHHRVIGQNEAVDAVSNAIRRSRAGLADPNRPIGSFLFLGPTGVGKTELCKALANFMFDSDEAMVRIDMSEFMEKHSVSRLVGA---------GGYLTEAVRRRPYSVILLDAVEKAHPDVFNILLQVLDDGRLTDGQGRTVDFRNTVVIMTSNLGSDLIQE--RF--LDYAHMKELVLGVVSHNFRPEFINRIDEVVVFHPLGEQHIASIAQIQLKRLYKRLEERGYEIHISDEALKLLSENGYDPVYGARPLKRAIQQQIENPLAQQILSGELVPGKVIRLEVNEDRI-----

General information: TITO was launched using: RESULT: Template: 4CIU.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 : 2686 -331876 -123.56 -569.26 target 2D structure prediction score : 0.67 Monomeric hydrophicity matching model chain A : 0.80 3D Compatibility (PKB) : -123.56 2D Compatibility (Sec. Struct. Predict.) : 0.67 1D Compatibility (Hydrophobicity) : 0.80 QMean score : 0.572

(partial model without unconserved sides chains): PDB file : Tito_4CIU.pdb: (Unconserved sides chains are recalculated) : Sequence: align-4CIU-query.scw PDB file : Tito_Scwrl_4CIU.pdb: