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Physiol."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"681","DOI":"10.1038\/378681a0","volume":"378","author":"Renaud J. P.","year":"1995","journal-title":"Nature"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"188","DOI":"10.1016\/S0006-3495(99)77188-2","volume":"76","author":"Kosztin D.","year":"1999","journal-title":"Biophys. J."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1006\/jmbi.1999.2879","volume":"291","author":"Blondel A.","year":"1999","journal-title":"J. Mol. Biol."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"3151","DOI":"10.1529\/biophysj.106.082917","volume":"91","author":"Carlsson P.","year":"2006","journal-title":"Biophys. J."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"2011","DOI":"10.1529\/biophysj.105.063818","volume":"89","author":"Martinez L.","year":"2005","journal-title":"Biophys. 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