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. Author manuscript; available in PMC: 2012 Apr 13.
Published in final edited form as: J Am Chem Soc. 2011 Mar 18;133(14):5525–5537. doi: 10.1021/ja2001538

Table 7.

SQ optimized carbonyl and hydrogen bonding distances in the QA and QB sites.a,b

Bond QA site QB site
C4-O4 1.29 1.28
C1-O1 1.27 1.28
O4 - HNδ His-M219/L190 1.62 1.58
O1 – HN Ala-M260/Gly-L225 1.84 2.00
O1 - HO Ser-L223 1.81
O1 - HN Ile-L224 2.30
a

QA data taken from 20.

b

All distances in ångstroms.