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.O S26.N Hbond A14.N Q24.O # 2.80988 Hbond A14.O Q24.N # 2.84953 Hbond D16.N R22.O # 2.92149 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 # try to maintain final antiparallel strands hbond E76.N T103.O 0.5 hbond E76.O T103.N 0.5 hbond K78.N E101.O 0.5 hbond K78.O E101.N 0.5 hbond M80.N K99.O 0.5 hbond M80.O K99.N 0.5 hbond S82.N K97.O 0.5 hbond S82.O K97.N 0.5 hbond V84.N V95.O 0.5 hbond V84.O V95.N 0.5 Hbond V49.N I102.O 1.0 Hbond V49.O I102.N 1.0 Hbond L51.N I100.O 1.0 Hbond L51.O I100.N 1.0 Hbond A53.N A98.O 1.0 Hbond A53.O A98.N 1.0