SetCost wet6.5 3 near_backbone 3 way_back 3 dry5 5 dry6.5 10 dry8 12 dry12 2 \ phobic_fit 2 \ sidechain 6 \ bystroff 5 \ soft_clashes 20 backbone_clashes 2 \ break 30 \ pred_alpha2 5 \ constraints 10 \ hbond_geom 0.1 \ hbond_geom_backbone 0.1 \ hbond_geom_beta 0.6 \ 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. include T0205.t2k.dssp-ehl2.constraints include T0205.t2k.str2.constraints include T0205.t2k.stride-ebghtl.constraints include T0205.t2k.alpha.constraints # try to fix up initial strand. Hbond N12.N Q24.O 1.0 Hbond N12.O Q24.N 1.0 Hbond N21.O E50.N 2.0 # 2.79897 Hbond I23.N E50.O 2.0 # 2.78206 Hbond I23.O S52.N 2.0 # 3.03505 Hbond V25.N S52.O 2.0 # 2.77787