// 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 try1.constraints SheetConstraint R100 V101 P116 A115 hbond V101 1 SheetConstraint D86 H92 L106 R100 hbond G88 1 SheetConstraint E77 F81 L93 Y89 hbond W79 1 SheetConstraint G82 D84 Y89 I87 hbond G82 1 # Lengthen strand starting at G44 # SheetConstraint G44 G46 I55 I53 hbond G44 1 # SheetConstraint W8 D12 G46 N42 hbond Y9 1 SheetConstraint G43 K47 W56 Y52 hbond G44 3 SheetConstraint K7 D12 K47 N42 hbond Y9 3 HelixConstraint M1 S6 1 HelixConstraint S15 N27 1 HelixConstraint P31 S41 1 HelixConstraint D60 Q71 1 HelixConstraint S117 L128 1 # lengthen last helix # HelixConstraint N131 N140 1 HelixConstraint N129 N140 3 SetCost \ align_constraints 50 \ try1.constraints 50 \ pred_nb11_back 30 \ 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 40 dry12 40 \ phobic_fit 3 \ sidechain 5 \ n_ca_c 2 bad_peptide 5 \ soft_clashes 150 backbone_clashes 10 \ break 250 \ hbond_geom 10 \ hbond_geom_backbone 10 \ hbond_geom_beta 20 \ hbond_geom_beta_pair 40