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

Table 5. Cluster ID, Peptide Residues Involved (resID), 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 pDIQ Clusters C0 to C4.

cluster ID	resID	ρ × 100	ΔE_BSSE	d^a
c0–1	PHE···GLU	0.66	–0.9	3.126
c0–2	TRP···TRP	0.89	–1.6	2.943
c0–3	TRP···SER	1.34	–2.8	2.863
c1–1	PHE···GLU	0.97	–1.8	2.995
c1–2	TRP···SER	0.94	–1.7	2.993
c2–1	HIE···TRP	0.92	–1.7	2.989
c2–2	TRP···TRP	1.02	–1.9	2.943

Table 5. Cluster ID, Peptide Residues Involved (resID), 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 pDIQ Clusters C0 to C4.