Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------MKKIPVTVLSGYLGAGKTTLLNSILQ-----NREGLKIAVIVNDMSEVNIDAGLVKQEGGLSRTDEKLVEMSNGCICCTLREDL--LIEVEKLAKDGRFDYIVIESTGISEPIPVAQTFSYIDEEMGIDLTKFCQLDTMVTVVDANRFWHDYQSGESLLDRKEALGEKDEREIADLLIDQIEFCDVLILNKCDLVSEQELEQLENVLRKLQPRARFIRSVKGNVKPQEILHTGLFNFEEASGS---AGWIQELTAGHAEHTPETEEYGISSFVYKRRLPFHSTRFYRWLDQMPKNVVRAKGIVWCASHNNLALLMSQAGPSVTIEP--VSYWVAALPKLEQEQVKQQEPEILEEWDPEFGD-RLTQLVFIGTDLDEETIT-KELDQCLLTEYEFDSDWSLFEDPFKWKLNQ--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 4XC8 Chain:A ((42-1113)) GPANKVRFVTAASLFDGHDASINIMRRILQSQGCEVIHLGHNRSVQEVVTAALQEDVQGIAISSYQGGHVEYFKYMIDLLREHGGEHIQVFGGGGGVIVPDEIRELQAYGVARIYSPEDGQRMGLAGMITDMAQRCDIDLTRYAPTTLDTVVAGDRRALAQLITALENGKADPELVSALHAQAKAAAVPVLGITGTGGAGKSSLTDELIRRFRLDQDDALSIAVISIDPSRRKSGGALLGDRIRMNAINHPNIFMRSLATREAGSEISQALPDVIAACKAARFDLVIVETSGIGQGDA--------------AIVPHVDLSLYVMTPEFGA--------ASQLEK----------------IDMLDFADFVAINKFD--RKGAQDAWRDVAKQVQRNREQWHS---RAEDMPVYGTQASRFNDDGVTMLYQGLVGALGARGMSLKPGTLPNLEGRISTGQNVIVPPAR-SRYLAELADTVRAYHRRVVAQSKLARERQQLRAAHDMLQGAGHESAALETLASERDVSLGAVERKLLAMWPQMQQAYSGDEYVEIRTGLISTTLSGTKIRKVVLPRFEDEGEI------LKWLMRENVPGSFPYTAGVFAFKREGEDPTRMFAGEGDAFRTNRRFKLVSEGMEAKRLSTAFDSVTLYGEDPHERPDIYGKVGNSGVSIATLEDMKVLYDGFDLTNPSTSVSMTINGPAPTILAMFMNTAIDQQIDRFRADNGRDPTADEEAKIRAWVLQNVRGTVQADILKEDQGQNTCIFSTEFSLKVMGDIQEYFVHHQVRNFYSVSISGYHIAEAGANPISQLAFTLANGFTYVEAYLARGMHIDDFAPNLSFFFSNGMDPEYSVLGRVARRIWAVTMRDKYGANDRSQKLKYHIQTSGRSLHAQEIDFNDIRTTLQALIAIYDNCNSLHTNAYDEAITTPTAESVRRALAIQLIINREWGVAKCENPNQGSFLIEELTDLVEEAVLQEFERIAERGGVLGAMETGYQRGKIQEESLYYEQLKHDGTLPIIGVNTFRNPNGDPRSSEDEKQSQLHRLTEFHGAHQADAEAMLARLRQAVIDNRNVFAVLMDAVRVCSLGQITHALFEVGGQYRRNM

General information: TITO was launched using: RESULT: Template: 4XC8.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 : 1515 -96655 -63.80 -278.54 target 2D structure prediction score : 0.44 Monomeric hydrophicity matching model chain A : 0.58 3D Compatibility (PKB) : -63.80 2D Compatibility (Sec. Struct. Predict.) : 0.44 1D Compatibility (Hydrophobicity) : 0.58 QMean score : 0.224

(partial model without unconserved sides chains): PDB file : Tito_4XC8.pdb: (Unconserved sides chains are recalculated) : Sequence: align-4XC8-query.scw PDB file : Tito_Scwrl_4XC8.pdb: