Modeling Cu(II) Binding to Peptides Using the Extensible Systematic Force Field

Table 1

Typical distance constraint input file for distance geometry simulation.

Atom-atom constraints		Lower limit, Å	Upper limit, Å
His9 N𝛿	His12 N𝛿	3.0	4.2
His9 N𝛿	His12 C𝜀	3.0	4.2
His9 C𝜀	His12 N𝛿	3.0	4.2
His9 N𝛿	His16 N𝛿	3.0	4.2
His9 C𝜀	His16 N𝛿	3.0	4.2
His9 N𝛿	His16 C𝜀	3.0	4.2
His12 N𝛿	His16 N𝛿	4.2	6.0

The data are for the structure shown in Figure 1.