// 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.sheets SheetConstraint (T0405)A175 (T0405)D182 (T0405)L197 (T0405)H190 hbond (T0405)I176 1 SheetConstraint (T0405)A150 (T0405)R165 (T0405)D182 (T0405)R167 hbond (T0405)R153 1 ConstraintSet try1.helices HelixConstraint (T0405)N2 (T0405)N15 HelixConstraint (T0405)G26 (T0405)G39 HelixConstraint (T0405)I38 (T0405)I43 HelixConstraint (T0405)A46 (T0405)G53 HelixConstraint (T0405)T58 (T0405)I63 HelixConstraint (T0405)I63 (T0405)Q73 HelixConstraint (T0405)E95 (T0405)D100 HelixConstraint (T0405)P115 (T0405)K122 HelixConstraint (T0405)R127 (T0405)G149 HelixConstraint (T0405)E221 (T0405)L231 HelixConstraint (T0405)S229 (T0405)H235 HelixConstraint (T0405)T244 (T0405)E259 HelixConstraint (T0405)S270 (T0405)Q282 ConstraintSet try2.sheets SheetConstraint (T0405)A175 (T0405)D182 (T0405)L197 (T0405)H190 hbond (T0405)I176 1 SheetConstraint (T0405)A150 (T0405)R163 (T0405)D182 (T0405)Y169 hbond (T0405)R153 1 SheetConstraint (T0405)C75 (T0405)P81 (T0405)D108 (T0405)P102 hbond (T0405)S78 1 SheetConstraint (T0405)Y82 (T0405)L84 (T0405)K96 (T0405)T94 hbond (T0405)L84 1 ConstraintSet try2.helices HelixConstraint (T0405)N2 (T0405)R14 HelixConstraint (T0405)N27 (T0405)E35 HelixConstraint (T0405)G39 (T0405)A46 HelixConstraint (T0405)V44 (T0405)K51 HelixConstraint (T0405)T58 (T0405)I63 HelixConstraint (T0405)P64 (T0405)Q73 HelixConstraint (T0405)E95 (T0405)D100 HelixConstraint (T0405)L114 (T0405)K122 HelixConstraint (T0405)K129 (T0405)H134 HelixConstraint (T0405)A132 (T0405)L148 HelixConstraint (T0405)D200 (T0405)Q211 HelixConstraint (T0405)G219 (T0405)L231 HelixConstraint (T0405)S229 (T0405)H235 HelixConstraint (T0405)T244 (T0405)E259 HelixConstraint (T0405)A272 (T0405)Q282 ConstraintSet add.strand SheetConstraint P83 N88 F158 R153 hbond V154 SetCost \ try1.sheets 20 \ try1.helices 10 \ try2.sheets 20 \ try2.helices 10 \ add.strand 20 \ align_constraints 50 \ ehl2_constraints 10 \ align_sheets 5 \ pred_nb11_back 50 \ 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 100 backbone_clashes 10 \ break 200 \ hbond_geom 10 \ hbond_geom_backbone 10 \ hbond_geom_beta 20 \ hbond_geom_beta_pair 90