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 10 backbone_clashes 2 \ break 20 \ pred_alpha2 5 \ constraints 10 \ hbond_geom 0.1 \ hbond_geom_backbone 0.1 \ hbond_geom_beta 0.4 \ hbond_geom_beta_pair 1 // 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. include T0202.t2k.dssp-ehl2.constraints # From mutual information constraints: Constraint R22.CB T70.CB -10. 7.0 12.0 0.107743 Constraint D145.CB Y158.CB -10. 7.0 12.0 0.108538 Constraint F160.CB K187.CB -10. 7.0 12.0 0.105588 Constraint E82.CB K233.CB -10. 7.0 12.0 0.105539 # observed in try1: Hbond I43.N P64.O 1.0 # 3.05223 Hbond I43.O F66.N 1.0 # 2.86163 Hbond S45.N F66.O 1.0 # 3.00959