Modeling by threading (Tito software) Unconserved sides chains calculation (Scwrl software) Evaluation (QMean software) Input alignment information: Query sequence MGNYFSLCPEPFHGLISSYGIGSTSSTHPSGVAVKGQEYSAVKLVGEGGYSFVYEGYNNASGQRVALKRYVFSETQQQQGAVEEMSIYRDVCPNDYIVTYLDSEVVYRHGVPLPEMWVVMEFCDGPSLQEYINNRLRSPQPFSVREVFEIVDNIVHAIGHLHSQSPPVSHWDIKPENFLFTD--TGRLKLCDFGSATRQFYAPTSAEEVSAAESELGSRMTLLYRPPE--SLDLWSKDRVDTKADIWALGVIIYVLVFREMPF-DANPMEVMAAVPKRYKGKTQEGCPEEFRALMDIVRTKMLTKKPADRADIFAISEELEGITHLPPLSRPRPGFQSAQRPRFA------------------------------------- 1TKI Chain:A ((18-338)) -----------------------------KEL---YEKYMIAEDLGRGEFGIVHRCVETSSKKTYMAK-FVKVKGTDQVLVKKEISILNIA-RHRNILH------LHESFESMEELVMIFEFISGLDIFERINTS---AFELNEREIVSYVHQVCEALQFLHSHN--IGHFDIRPENIIYQTRRSSTIKIIEFGQARQ---------------LKPGDNFRLLFTAPEYYAPEVHQHDVVSTATDMWSLGTLVYVLLSGINPFLAETNQQIIENIMNAEYTFDEEAFKEISIEAMDFVD-RLLVKERKSRMTASEALQHPWLKQKIERVSTKVIRTLKHRRYYHTLIKKDLNMVVSAARISCGGAIRSQKGVSVAKVKVASI

General information: TITO was launched using: RESULT: Template: 1TKI.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 : 1353 -80094 -59.20 -287.07 target 2D structure prediction score : 0.69 Monomeric hydrophicity matching model chain A : 0.66 3D Compatibility (PKB) : -59.20 2D Compatibility (Sec. Struct. Predict.) : 0.69 1D Compatibility (Hydrophobicity) : 0.66 QMean score : 0.368

(partial model without unconserved sides chains): PDB file : Tito_1TKI.pdb: (Unconserved sides chains are recalculated) : Sequence: align-1TKI-query.scw PDB file : Tito_Scwrl_1TKI.pdb: