Data for "Mapping the Peptide Interaction Fingerprint of the Behçet's disease associated HLA-B*51"

Molecular dynamics (MD) simulations data generated in this study are provided as PSF and DCD files to enable visualization and analysis of the trajectories. File names begin with the set identifier (setI to setIV), followed by the peptide length and peptide sequence. For each conventional and steered MD simulation set, the following files are provided: *.psf – structure files including only the HLA-B*51:01 and bound peptide *.dcd – trajectory files conventionalMD/ setI-9mer/ setI-9-LPYLALLTI.psf ; setI-9-LPYLALLTI.dcd setI-9-LPYVGMVTI.psf ; setI-9-LPYVGMVTI.dcd setI-9-LPYHEVYTI.psf ; setI-9-LPYHEVYTI.dcd setI-9-LPYHTLRTV.psf ; setI-9-LPYHTLRTV.dcd setI-9-DAYVGYMTI.psf ; setI-9-DAYVGYMTI.dcd setI-9-LAYPGSATI.psf ; setI-9-LAYPGSATI.dcd setI-9-LPYSEKMTV.psf ; setI-9-LPYSEKMTV.dcd setI-9-DAYVILKTV.psf ; setI-9-DAYVILKTV.dcd setI-9-DAYSPGQTV.psf ; setI-9-DAYSPGQTV.dcd setI-9-DPYGFLTTV.psf ; setI-9-DPYGFLTTV.dcd setI-9-DPYDKPNTI.psf ; setI-9-DPYDKPNTI.dcd setI-9-DAYNKKQTI.psf ; setI-9-DAYNKKQTI.dcd setII-8mer/ setIIa/ setIIa-8-LPYIFPNI.psf ; setIIa-8-LPYIFPNI.dcd setIIa-8-LPYPDPAI.psf ; setIIa-8-LPYPDPAI.dcd setIIa-8-DPYLLPHI.psf ; setIIa-8-DPYLLPHI.dcd setIIa-8-LPYSRPIV.psf ; setIIa-8-LPYSRPIV.dcd setIIa-8-LPYHIPHL.psf ; setIIa-8-LPYHIPHL.dcd setIIa-8-LPYNPPLL.psf ; setIIa-8-LPYNPPLL.dcd setIIa-8-LPYPQPQL.psf ; setIIa-8-LPYPQPQL.dcd setIIb/ setIIb-8-LPYIFPNI.psf ; setIIb-8-LPYIFPNI.dcd setIIb-8-LPYPDPAI.psf ; setIIb-8-LPYPDPAI.dcd setIIb-8-DPYLLPHI.psf ; setIIb-8-DPYLLPHI.dcd setIIb-8-LPYSRPIV.psf ; setIIb-8-LPYSRPIV.dcd setIIb-8-LPYHIPHL.psf ; setIIb-8-LPYHIPHL.dcd setIIb-8-LPYNPPLL.psf ; setIIb-8-LPYNPPLL.dcd setIIb-8-LPYPQPQL.psf ; setIIb-8-LPYPQPQL.dcd setIII-10mer/ setIIIa/ setIIIa-10-DPYSFGRTTI.psf ; setIIIa-10-DPYSFGRTTI.dcd setIIIa-10-DAYNSLSSTV.psf ; setIIIa-10-DAYNSLSSTV.dcd setIIIa-10-DAYQEKTATV.psf ; setIIIa-10-DAYQEKTATV.dcd setIIIa-10-LAYTEAGQTV.psf ; setIIIa-10-LAYTEAGQTV.dcd setIIIa-10-DAYSQAHLTL.psf ; setIIIa-10-DAYSQAHLTL.dcd setIIIa-10-DAYSNMGNTL.psf ; setIIIa-10-DAYSNMGNTL.dcd setIIIa-10-DAYASPCVTL.psf ; setIIIa-10-DAYASPCVTL.dcd setIIIb/ setIIIb-10-DPYSFGRTTI.psf ; setIIIb-10-DPYSFGRTTI.dcd setIIIb-10-DAYNSLSSTV.psf ; setIIIb-10-DAYNSLSSTV.dcd setIIIb-10-DAYQEKTATV.psf ; setIIIb-10-DAYQEKTATV.dcd setIIIb-10-LAYTEAGQTV.psf ; setIIIb-10-LAYTEAGQTV.dcd setIIIb-10-DAYSQAHLTL.psf ; setIIIb-10-DAYSQAHLTL.dcd setIIIb-10-DAYSNMGNTL.psf ; setIIIb-10-DAYSNMGNTL.dcd setIIIb-10-DAYASPCVTL.psf ; setIIIb-10-DAYASPCVTL.dcd setIV-11mer/ setIV-11-IPYDAKTIQTI.psf ; setIV-11-IPYDAKTIQTI.dcd setIV-11-YPYNQPKRNTI.psf ; setIV-11-YPYNQPKRNTI.dcd setIV-11-TPYPHPRGMTV.psf ; setIV-11-TPYPHPRGMTV.dcd setIV-11-LPYHMPENKTI.psf ; setIV-11-LPYHMPENKTI.dcd setIV-11-SPYPTQLFRTV.psf ; setIV-11-SPYPTQLFRTV.dcd setIV-11-QPYMPTVSATI.psf ; setIV-11-QPYMPTVSATI.dcd setIV-11-QPYKGRDDITV.psf ; setIV-11-QPYKGRDDITV.dcd steeredMD/ setI-9mer/ setI-9-LPYLALLTI.psf ; setI-9-LPYLALLTI.dcd setI-9-LPYVGMVTI.psf ; setI-9-LPYVGMVTI.dcd setII-8mer/ setIIa-8-LPYIFPNI.psf ; setIIa-8-LPYIFPNI.dcd setIIa-8-LPYPDPAI.psf ; setIIa-8-LPYPDPAI.dcd setIII-10mer/ setIIIa-10-DPYSFGRTTI.psf ; setIIIa-10-DPYSFGRTTI.dcd setIIIa-10-DAYNSLSSTV.psf ; setIIIa-10-DAYNSLSSTV.dcd setIV-11mer/ setIV-11-IPYDAKTIQTI.psf ; setIV-11-IPYDAKTIQTI.dcd setIV-11-YPYNQPKRNTI.psf ; setIV-11-YPYNQPKRNTI.dcd