CreatePredAlphaCost pred_alpha2k alpha11 T0251.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0251.t04.alpha.rdb 2 alpha alpha_prev sum SetCost wet6.5 3 near_backbone 3 way_back 3 dry5 5 dry6.5 6 dry8 5 dry12 2 \ phobic_fit 2 \ sidechain 6 \ bystroff 5 \ soft_clashes 10 backbone_clashes 2 \ break 20 \ pred_alpha2k 3 \ pred_alpha04 3 \ constraints 10 \ 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 t04.dssp-ehl2 StrandConstraint V2 Y4 0.7157 StrandConstraint V8 I9 0.6778 HelixConstraint S19 R32 0.6327 StrandConstraint F39 D45 0.773 HelixConstraint D57 E65 0.6137 StrandConstraint L73 M76 0.7471 HelixConstraint K89 L99 0.6494 # from try1-opt2 SheetConstraint (T0251)M1 (T0251)Y4 (T0251)Y85 (T0251)A82 hbond (T0251)V3 SheetConstraint (T0251)P72 (T0251)T75 (T0251)G84 (T0251)V81 hbond (T0251)I74 SheetConstraint (T0251)I74 (T0251)M76 (T0251)V81 (T0251)E79 hbond (T0251)M76 SheetConstraint M1 D7 F39 D45 3.0 Constraint C10.SG C13.SG -10 3.5 7 1.0