SetCost wet6.5 3 near_backbone 3 way_back 3 dry5 5 dry6.5 6 dry8 5 dry12 2 \ phobic_fit 2 \ sidechain 6 \ bystroff 5 \ soft_clashes 15 backbone_clashes 2 \ break 35 \ pred_alpha2 5 \ constraints 30 \ hbond_geom 0.1 \ hbond_geom_backbone 0.1 \ hbond_geom_beta 1 \ hbond_geom_beta_pair 2 // Add the following for extra-cellular proteins: # known_ssbond 0.5 # and put ssbond command in constraints file # maybe_ssbond 0.5 // For comparative modeling, increase weight of break and hbond_geom... // put any constraints here, such as helix constraints, strand constraints, // ssbond, hbond, or just arbitrary pairs of atoms. StrandConstraint H2 H7 2.0 // make His tag be extended. # include T0196.t2k.dssp-ehl2.constraints HelixConstraint G8 R17 0.6241 StrandConstraint V42 N44 0.693 StrandConstraint D49 E56 0.7172 # StrandConstraint M59 I60 0.6595 # too short! StrandConstraint K65 P69 0.6478 StrandConstraint G74 E79 0.7416 StrandConstraint I94 I98 0.6646 // Try packing the initial helix against the beta unit: Constraint L15.CG G53.C 0 3.5 7 1 Constraint F12.CZ I94.CA 0 4 8 0.5 Constraint L11.CD1 G95.CA 0 3.6 7 1.0 Constraint I26.CD1 V37.CA 0 5 10 0.2 // Ncap for first helix? Hbond S9.OG F12.N 2.0