// put any constraints here, such as helix constraints, strand constraints, // ssbond, hbond, or just arbitrary pairs of atoms. HelixConstraint S9 K16 0.9 HelixConstraint R17 I26 0.1 StrandConstraint H2 H7 0.2 // make His tag be extended. StrandConstraint K48 E56 0.5 StrandConstraint K65 G68 1.1 StrandConstraint G74 E79 0.7 StrandConstraint I94 I98 1.0 // Try packing the initial helix against the beta unit: Constraint L15.CD2 I94.C 0 3.6 8 1.0 Constraint F14.CZ G53.CA 0 5 10 0.5 Constraint F12.CZ I78.CG2 0 5 10 0.5 Constraint L11.CD1 G95.CA 0 3.6 8 1.0 // Ncap for first helix? Hbond S9.OG F12.N 2.0