CreatePredAlphaCost pred_alpha2k alpha11 T0281.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0281.t04.alpha.rdb 2 alpha alpha_prev sum SetCost wet6.5 5 near_backbone 5 way_back 5 dry5 15 dry6.5 20 dry8 15 dry12 5 \ phobic_fit 2 \ sidechain 1 \ bystroff 5 \ soft_clashes 10 backbone_clashes 2 \ break 20 \ pred_alpha2k 3 \ pred_alpha04 3 \ constraints 25 \ hbond_geom 1 \ hbond_geom_backbone 1 \ hbond_geom_beta 5 \ hbond_geom_beta_pair 10 // Add the following for extra-cellular proteins: # known_ssbond 0.5 # and put ssbond command in constraints file # maybe_ssbond 0.5 // For comparative modeling, increase weight of break and hbond_geom... // put any constraints here, such as helix constraints, strand constraints, // sheet constraints, ssbonds, hbonds, or just arbitrary pairs of atoms. # from T0281.t2k.dssp-ehl2.constraints StrandConstraint V20 M23 0.6578 # s1 StrandConstraint H28 T32 0.6904 # s2 StrandConstraint I38 V40 0.7453 # s3 HelixConstraint P7 R16 0.8659 HelixConstraint K50 D59 0.7687 HelixConstraint E64 H68 0.6182 # from align3.sheets SheetConstraint F19 A24 P34 R29 hbond V20 12 # s1 ^v s2 SheetConstraint Y31 H33 V40 I38 hbond T32 12 # s2 ^v s3 # attempt to bury one side of the hydrophobic strand s3 # across s2 as well # using helix K50-D59 Constraint I56.CB V40.CB 1.0 4.5 6.0 4.0 Constraint A60.CB Y31.CB 1.0 4.5 6.0 4.0 # attempt to bury the other side of the sheet # using helix P7-R15 Constraint V10.CB L30.CB 1.0 4.5 6.0 4.0