CreatePredAlphaCost pred_alpha2k alpha11 T0385.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0385.t04.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha06 alpha11 T0385.t06.alpha.rdb 2 alpha alpha_prev sum SetCost wet6.5 15 near_backbone 5 way_back 5 dry5 20 dry6.5 35 dry8 20 dry12 5 \ phobic_fit 0.3 \ sidechain 5 \ n_ca_c 5 bad_peptide 10 \ bystroff 5 \ soft_clashes 30 backbone_clashes 2 \ break 100 \ pred_alpha2k 2 \ pred_alpha04 2 \ pred_alpha06 2 \ constraints 15 \ hbond_geom 5 \ hbond_geom_backbone 10 \ hbond_geom_beta 50 \ hbond_geom_beta_pair 100 \ missing_atoms 1 //include T0385.dssp-ehl2.constraints //include T0385.undertaker-align.sheets //include rr.constraints #main helices from decoys/try2-opt2.helices HelixConstraint R14 V43 1 HelixConstraint P49 R76 1 HelixConstraint A97 H120 1 # added to trying to "unhelix" the linker that is a bit too short StrandConstraint A84 P90 0.1 StrandConstraint A121 T123 5 # from T0385.dssp-ehl2.constraints HelixConstraint S20 S44 0.7607 HelixConstraint P49 A75 0.6746 HelixConstraint A96 H120 0.6603 HelixConstraint A124 R146 5 # from align 1 to 1vjxA # Constraint V32.CB W114.CB -10 8.1 10 0.3 Constraint A35.CB M106.CB -10 8.5 10 0.3 Constraint V43.CB A99.CB -10 5.8 8 0.3 Constraint L54.CB V147.CB -10 7.1 10 0.3 Constraint L54.CB W144.CB -10 9.1 12 0.3 Constraint A58.CB M140.CB -10 5.8 8 0.3 Constraint V43.CB V55.CB -10 4.7 7 0.3 Constraint A25.CB V117.CB -10 4.7 7 0.3 Constraint A29.CB A113.CB -10 6.2 10 0.3 Constraint A29.CB W114.CB -10 6.1 9 0.3 # from try2-opt2 Constraint A21.CB A121.CB -10 6.1 8 0.3 Constraint A21.CB V117.CB -10 4.4 6 0.3 Constraint A25.CB A133.CB -10 7.2 9 0.3 Constraint A25.CB V117.CB -10 5.4 7 0.3 Constraint V32.CB M140.CB -10 8.4 11 0.3 Constraint V32.CB M106.CB -10 4.5 6 0.3 Constraint M72.CB F129.CB -10 6.5 8 0.3 Constraint M72.CB V128.CB -10 8.0 10 0.3 constraint V69.CB A133.CB -10 8.7 10 0.3 # to produce the capping motif from 73-74 hbond V78.N L73.O 1 hbond G77.N S74.O 1 # to rotate helices in try13 Constraint Y114.CB L134.CB -10 5 5.5 1 Constraint Y114.CB R115.CA -10 4.5 6 1 Constraint M106.CB M140.CB -10 8 10 1