// put any constraints here, such as helix constraints, strand constraints, // ssbond, hbond, or just arbitrary pairs of atoms. HelixConstraint S9 K16 0.9 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 G95.CA 0 3.6 8 0.5 // Maybe pick up some constraints from the mutual-info predictions: // These are not consistent, so should only be used with bonus_constraints // cost function. // From t2k-thin30 # Two of these three are reasonably consistent---I84 and I89 are on opposite # sides of the groove that I think the initial helix packs into. Constraint R17.CB E112.CB -10. 7.0 12.0 0.116958 Constraint R17.CB K84.CB -10. 7.0 12.0 0.110032 Constraint E19.CB I89.CB -10. 7.0 12.0 0.107884 // From t2k-thin62 # These form three distinct patches on the surface Constraint G8.CA E40.CB -10. 7.0 12.0 0.11769 Constraint G8.CA I52.CB -10. 7.0 12.0 0.11634 Constraint G8.CA S70.CB -10. 7.0 12.0 0.120141 Constraint G8.CA S97.CB -10. 7.0 12.0 0.106387 # These form a surface patch. Constraint H7.CB E40.CB -10. 7.0 12.0 0.114363 Constraint H7.CB E56.CB -10. 7.0 12.0 0.123808 Constraint H7.CB R93.CB -10. 7.0 12.0 0.121084 # but this is separate Constraint H7.CB E79.CB -10. 7.0 12.0 0.111146