// This is based on the CASP7 cost function, with some updates // to take advantage of new features. // Weighting is rather arbitrary. // I reduced soft_clashes, to keep from tearing apart nearly // right packing. It needs to be gradually increased. ConstraintSet tetramer # Hbond V91.OXT Y107.N # Hbond V182.OXT Y198.N # Hbond V273.OXT Y289.N # Hbond V364.OXT Y16.N Hbond V91.O G108.N Hbond V182.O G199.N Hbond V273.O G290.N Hbond V364.O G17.N Hbond V91.O F109.N Hbond V182.O F200.N Hbond V273.O F291.N Hbond V364.O F18.N Constraint V91.C Y107.N 3.0 3.4 4.2 Constraint V182.C Y198.N 3.0 3.4 4.2 Constraint V273.C Y289.N 3.0 3.4 4.2 Constraint V364.C Y16.N 3.0 3.4 4.2 Constraint V91.C G108.N 3.0 3.8 4.6 Constraint V182.C G199.N 3.0 3.8 4.6 Constraint V273.C G290.N 3.0 3.8 4.6 Constraint V364.C G17.N 3.0 3.8 4.6 SheetConstraint V91 K86 F109 I114 Hbond V91 10 SheetConstraint V182 K177 F200 I205 Hbond V182 10 SheetConstraint V273 K268 F291 I296 Hbond V273 10 SheetConstraint V364 K359 F18 I23 Hbond V364 10 # PrintConstraints all debug.constraints SetCost \ tetramer 30 \ align_constraints 40 \ ehl2_constraints 5 \ align_sheets 5 \ pred_nb11_back 80 \ pred_alpha_back 10 \ pred_n_notor_back 5 \ pred_bys_back 5 \ pred_pb_back 3 \ wet6.5 15 dry5 15 dry6.5 15 dry8 50 dry12 70 \ phobic_fit 3 \ sidechain 5 \ n_ca_c 5 bad_peptide 5 \ soft_clashes 50 backbone_clashes 10 \ break 50 \ hbond_geom 10 \ hbond_geom_backbone 10 \ hbond_geom_beta 20 \ hbond_geom_beta_pair 30