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. Author manuscript; available in PMC: 2015 Aug 17.
Published in final edited form as: Chem Phys. 2014 Aug 17;439:36–43. doi: 10.1016/j.chemphys.2014.05.004

Table II.

(S)-BNP and (R)-BNP:poly(SULV) hydrogen bond analyses. See Figure 1 for BNP atom labels.

(S)-BNP in Pocket 1

Acceptor Donor %-occupancy

Chain 9: Leu NH (S)-BNP O3 0.37%
Chain 9: Val NH (S)-BNP O3 0.23%
Chain 2: Leu NH (S)-BNP O3 0.12%

(S)-BNP in Pocket 2

Acceptor Donor %-occupancy

Chain 6: Leu NH (S)-BNP O3 11.88%
Chain 6: Val NH (S)-BNP O3 3.11%
Chain 6: Leu NH (S)-BNP O1 1.09%

(R)-BNP in Pocket 1

Acceptor Donor %-occupancy

Chain 9: Val NH (R)-BNP O3 0.07%
Chain 9: Leu NH (R)-BNP O3 0.01%
Chain 2: Val NH (R)-BNP O3 0.01%

(R)-BNP in Pocket 2

Acceptor Donor %-occupancy

Chain 6: Val NH (S)-BNP O3 0.13%
Chain 6: Leu NH (S)-BNP O3 0.04%