ConstraintSet hand.sheets SheetConstraint H89 I93 P127 N131 hbond I93 1 SheetConstraint R115 S119 N131 P127 hbond V117 1 SheetConstraint A9 S13 E90 Y94 hbond E12 # I've put a weight of 5 on helices that were in the T0489.dssp-ehl2.constraints ConstraintSet try1.helices HelixConstraint S13 M18 1 HelixConstraint E17 I26 5 HelixConstraint L24 H31 5 HelixConstraint S33 L53 5 HelixConstraint K51 G58 1 HelixConstraint T62 L75 5 HelixConstraint F73 E79 1 HelixConstraint L146 T157 5 HelixConstraint V174 I192 5 HelixConstraint D209 A224 5 HelixConstraint F232 R244 5 HelixConstraint P247 E253 5 ConstraintSet try3.helices HelixConstraint M18 A25 5 HelixConstraint L24 E36 5 HelixConstraint Q37 L53 5 HelixConstraint P63 L75 5 HelixConstraint F73 L80 1 HelixConstraint A96 D101 1 HelixConstraint N145 S164 5 HelixConstraint W177 H182 5 HelixConstraint D190 G196 1 HelixConstraint D209 S223 5 HelixConstraint F232 Y243 5 HelixConstraint P247 E253 5 SetCost \ align_constraints 20 \ hand.sheets 80 \ try1.helices 40 \ try3.helices 40 \ 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 40 dry12 40 \ phobic_fit 3 \ sidechain 5 \ n_ca_c 2 bad_peptide 5 \ soft_clashes 150 backbone_clashes 10 \ break 500 \ hbond_geom 10 \ hbond_geom_backbone 10 \ hbond_geom_beta 20 \ hbond_geom_beta_pair 40