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. Author manuscript; available in PMC: 2012 Jul 21.
Published in final edited form as: J Phys Chem C Nanomater Interfaces. 2011 Jul 21;115(28):13775–13785. doi: 10.1021/jp202965h

Figure 7. Ensemble structure of LRAP adsorbed to HAp for the 100 structures with smallest Econstraint.

Figure 7

Distributions of three basic secondary structure motifs at the (A) {010}-LRAP(pS) and (D) {010}-LRAP interfaces. Pair-wise LRAP intramolecular residue-residue contacts at the (B) {010}-LRAP(pS) and (E) {010}-LRAP interfaces. Pair-wise residue-surface distances at the (C) {010}-LRAP(pS) and (F) {010}-LRAP interfaces. The structural designations “Helix” and “Turn” were assigned using the DSSP definitions49; classification relied on Rosetta's hydrogen-bond function rather than the generalized hydrogen-bond function implemented by the DSSP package. An intramolecular residue-residue contact is declared if two residues have an inter-residue atomic pair within 4 Å. A residue-surface distance reflects the closest atomic contact for that residue and the closest surface atom. Note for comparing contacts with ssNMR measurements: the intra or intermolecular atomic pairs that constitute a contact are not necessarily the same atoms that were isotopically labeled for ssNMR measurements.