. 2023 Apr 4;63(10):3018–3029. doi: 10.1021/acs.jcim.3c00024

Table 2. Cluster ID, Peptide Residues Involved (resID), and the Value of the Density at the NCIplot Isosurface That Characterizes the TtB (ρ × 100), BSSE-Corrected Interaction Energy (ΔE_BSSE, kcal/mol), and O···C Distance (d_Co···Co, in Å) for ATSP Clusters C0 to C2.

cluster ID	resID	ρ × 100	ΔE_BSSE	d_CO···CO
c0–1	2JH···MK8	1.55	–3.4	2.710
c0–2	TRP···ALA	0.77	–1.2	3.092
c0–3	PHE···0EH	1.07	–2.1	2.927
c1–1	2JH···MK8	1.38	–2.9	2.792
c2–1	2JH···MK8	1.15	–2.3	2.875
c2–2	PHE···0EH	1.62	–3.6	2.704

Table 2. Cluster ID, Peptide Residues Involved (resID), and the Value of the Density at the NCIplot Isosurface That Characterizes the TtB (ρ × 100), BSSE-Corrected Interaction Energy (ΔEBSSE, kcal/mol), and O···C Distance (dCo···Co, in Å) for ATSP Clusters C0 to C2.