Table 6.

ΔE_int (kcal mol⁻¹) of interacting residues of CLN025

Interaction	Structure
	X-ray	NMR	Simulation
			1	2	3	4	5	6	7
Re-ReTyr2-Trp9	−29.86	−11.23	−30.05	−28.08	−7.07	−8.61	−23.25	−24.52	−19.44
Bb-BbTyr2-Trp9	−23.56	−6.18	−21.94	−23.42	−4.71	−8.18	−20.65	−21.81	−15.49
Re-ReTyr1-Tyr10	−90.3	−88.14	−89.72	−78.87	−78.68	−71.03	−66.06	−94.74	−94.16
Bb-BbTyr1-Tyr10	−87.11	−93.22	−94.18	−82.04	−79.14	−71.17	−69.48	−93.51	−95.26
Re-ReTyr1-Trp9	−26.94	−5.05	−13.05	−9.46	−28.84	−26.55	−6.53	−8.3	−2.34
Bb-BbTyr1-Trp9	−7.45	−2.77	−5.99	−9.02	−27.11	−23.13	−5.91	−7.21	−3.04
Re-ReTyr2-Tyr10	−5.61	−16.27	−3.84	−3.28	2.53	2.03	−1.87	−8.1	−1.31
Bb-BbTyr2-Tyr10	−2.8	−12.58	−2.02	−2.29	2.86	1.99	−0.04	−5.12	−0.65
Re-ReTyr2-Pro4	1.72	−12.47	−8.9	−3.16	−3.42	−1.80	−2.41	−2.83	−3.6
Bb-BbTyr1Tyr2Asp3Pro4-Gly7Thr8Trp9Tyr10	−114.93	−110.67	−120.87	−109.4	−99.97	−87.32	−92.75	−116.16	−105.4