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 50 \ pred_alpha2 5 \ constraints 10 \ hbond_geom 0.1 \ hbond_geom_backbone 0.1 \ hbond_geom_beta 1 \ 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. # from T0201.t04.dssp-ehl2.constraints # StrandConstraint K3 V4 0.666 StrandConstraint K3 T7 0.2 StrandConstraint F10 V13 0.756 HelixConstraint C23 E40 0.6594 StrandConstraint Y51 F56 0.6247 HelixConstraint N61 K80 0.6595 StrandConstraint I85 I90 0.6521 # from T0201.t04-thin30.mi.constraints # Constraint V33.CB K53.CB -10. 7.0 12.0 0.128566 Constraint A39.CB L59.CB -10. 7.0 12.0 0.123811 Constraint T7.CB E58.CB -10. 7.0 12.0 0.109735 # Constraint S73.CB G93.CA -10. 7.0 12.0 0.108975 # from T0201.t04-thin50.mi.constraints Constraint H32.CB S73.CB -10. 7.0 12.0 0.23 # Constraint Q31.CB K41.CB -10. 7.0 12.0 0.108499 # from T0201.t04-thin62.mi.constraints # Constraint H32.CB S73.CB -10. 7.0 12.0 0.122396 # merged with constraint above Constraint L29.CB S73.CB -10. 7.0 12.0 0.116535 Constraint L28.CB L77.CB -10. 7.0 12.0 0.106315 Constraint K41.CB A68.CB -10. 7.0 12.0 0.105665 # Trying to form parallel sheet Constraint L52.CB I85.CB 0 5.1 7 1.0 Constraint K53.CB R86.CB 0 5.1 7 1.0 Constraint V54.CB V87.CB 0 5.1 7 1.0 Constraint A43.CB V54.CB 0 5.1 7 1.0 Constraint K44.CB K53.CB 0 5.1 7 1.0 Constraint I45.CB L52.CB 0 5.1 7 1.0 Hbond F11.N V87.O 1.0 Hbond F11.O V87.N 1.0 Hbond V13.N I85.O 1.0 Hbond V13.O I85.N 1.0