Modeling by threading (Tito software)
Unconserved sides chains calculation (Scwrl software)
Evaluation (QMean software)
Input alignment information:
Query sequence
MIKSAEEIQRMSVAGALTAKVLEALDEVVRPGISTAEIDRFCERYIVDTLAAIPGSKGQYGYPFTVNTSVNEVVCHGWPSAQQILRDGDIVNVDVTVIKDGYFGDSSKMYRVGAIDRQAQKLLDVTRECLYRAIRVVRPDATLGDIGHAIQSHAEANGYSVVREYCGHGIGRKMHEAPQVLHFGRAGAGARLKAGMTFTIEPMINQGGHAVKLHKDGWTVTTRDRRLSAQYEHTVLVTERGCRVLTLRDEEREALADLAG
3PKA Chain:A ((40-285))
WVQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLV-DNGAYPSTLGYKGFPKSCCTSLNEVICHGIPDS-TVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILTCL------------
General information:
TITO was launched using:
RESULT:
Template:
3PKA.pdb
Alignment :
align.pir
Tito was launched with SMD and SCWRL
Tito text output
3D Compatibility (PKB) -140484 for 2204 contacts (-63.7/contact) +
2D Compatibility (PS) -27085 + (NN) -10436 + (LL) 916
1D Compatibility (HY) -20800 + (ID) 5250
Total energy: -203139.0 ( -92.17 by residue)
QMean score : 0.425
(partial model without unconserved sides chains):
PDB file :
Tito_3PKA.pdb
:
(Unconserved sides chains are recalculated) :
Sequence:
align-3PKA-query.scw
PDB file :
Tito_Scwrl_3PKA.pdb
: