CreatePredAlphaCost pred_alpha2k alpha11 T0357.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0357.t04.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha06 alpha11 T0357.t06.alpha.rdb 2 alpha alpha_prev sum SetCost wet6.5 15 near_backbone 5 way_back 5 dry5 15 dry6.5 20 dry8 15 dry12 5 \ phobic_fit 2 \ sidechain 5 \ n_ca_c 5 bad_peptide 10 \ bystroff 5 \ soft_clashes 20 backbone_clashes 2 \ break 50 \ pred_alpha2k 2 \ pred_alpha04 2 \ pred_alpha06 2 \ constraints 10 \ hbond_geom 5 \ hbond_geom_backbone 10 \ hbond_geom_beta 50 \ hbond_geom_beta_pair 100 \ missing_atoms 1 \ maybe_metal 0.5 #from T0357.dssp-ehl2.constraints StrandConstraint K3 T10 0.6227 StrandConstraint R13 T21 0.6339 StrandConstraint I53 F56 0.6695 HelixConstraint V64 K74 0.6218 StrandConstraint A81 I83 0.6 HelixConstraint I90 M97 0.6202 StrandConstraint R119 V122 0.7237 StrandConstraint Y128 I132 0.6443 # from T0357.t06.str2.constraints StrandConstraint K3 T10 0.627 StrandConstraint R13 V20 0.669 StrandConstraint I53 V55 0.695 HelixConstraint V64 K74 0.694 StrandConstraint I82 N84 0.609 # StrandConstraint I91 M97 0.62 StrandConstraint L102 E104 0.716 HelixConstraint E108 V114 0.668 StrandConstraint R119 N123 0.658 StrandConstraint Y128 E133 0.664 #from o_sep and n_sep predictions # hairpins SheetConstraint A8 T10 E15 R13 hbond A8 1 SheetConstraint G30 D32 K39 I37 hbond I37 5 SheetConstraint E47 V49 L54 R52 hbond R52 1 SheetConstraint V121 N123 E130 Y128 hbond Y128 1 # C-cap motif Hbond G76.N R73.O 1 Hbond V77.N L72.O 1 # extending hairpins and helices SheetConstraint K3 T10 V20 R13 hbond A8 1 SheetConstraint K45 V49 F56 R52 hbond R52 0.5 HelixConstraint V64 N75 1 SheetConstraint R119 N123 I132 Y128 hbond Y128 2 # Eyeballed from try2-opt2 SheetConstraint L102 V105 R119 V122 Hbond V120 1 # parallel sheet from try2-opt2 SheetConstraint I53 P57 P79 I83 hbond L54 1 SheetConstraint A81 K85 P101 V105 hbond I82 1 # Top few rr constraints Constraint L54.CB A92.CB -10. 7.0 14.0 0.080 Constraint L54.CB A95.CB -10. 7.0 14.0 0.070 Constraint I53.CB I83.CB -10. 7.0 14.0 0.067 Constraint L19.CB L54.CB -10. 7.0 14.0 0.067 Constraint L54.CB V93.CB -10. 7.0 14.0 0.066 Constraint V93.CB L102.CB -10. 7.0 14.0 0.065 Constraint F56.CB A95.CB -10. 7.0 14.0 0.065 Constraint I82.CB L102.CB -10. 7.0 14.0 0.064 Constraint I82.CB A95.CB -10. 7.0 14.0 0.064 Constraint I82.CB I91.CB -10. 7.0 14.0 0.064 Constraint I82.CB A96.CB -10. 7.0 14.0 0.063 Constraint I82.CB A92.CB -10. 7.0 14.0 0.062 Constraint I83.CB A96.CB -10. 7.0 14.0 0.062 Constraint L54.CB M97.CB -10. 7.0 14.0 0.061 Constraint I37.CB I53.CB -10. 7.0 14.0 0.061 Constraint I53.CB I82.CB -10. 7.0 14.0 0.061 Constraint L54.CB I82.CB -10. 7.0 14.0 0.061 Constraint I83.CB A92.CB -10. 7.0 14.0 0.060 Constraint V93.CB V103.CB -10. 7.0 14.0 0.060 Constraint I53.CB A81.CB -10. 7.0 14.0 0.060 Constraint I83.CB I100.CB -10. 7.0 14.0 0.059 Constraint I37.CB L54.CB -10. 7.0 14.0 0.059 Constraint I83.CB M97.CB -10. 7.0 14.0 0.058