CreatePredAlphaCost pred_alpha2k alpha11 T0370.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0370.t04.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha06 alpha11 T0370.t06.alpha.rdb 2 alpha alpha_prev sum SetCost wet6.5 15 near_backbone 5 way_back 5 dry5 20 dry6.5 25 dry8 15 dry12 5 \ phobic_fit 2 \ sidechain 4 \ n_ca_c 10 bad_peptide 10 \ bystroff 5 \ soft_clashes 80 backbone_clashes 2 \ break 160 \ 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 \ maybe_ssbond 0 // remove maybe_ssbond weight if protein known to be in reducing environment. // remove maybe_metal weight if protein known to have disulfides or // known not to bind metal ions. // Add the following for extra-cellular proteins: # known_ssbond 0.5 # and put ssbond command in constraints file // 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. //include T0370.dssp-ehl2.constraints //include T0370.undertaker-align.sheets //include rr.constraints //from decoys/try1-opt2.helices HelixConstraint (T0370)P4 (T0370)N18 1 HelixConstraint (T0370)S60 (T0370)T69 1 HelixConstraint (T0370)A95 (T0370)T109 1 //from decoys/try31-opt2.sheets SheetConstraint (T0370)A26 (T0370)A33 (T0370)S44 (T0370)A37 hbond (T0370)W27 1 SheetConstraint (T0370)W27 (T0370)A31 (T0370)I76 (T0370)V72 hbond (T0370)V28 1 SheetConstraint (T0370)Y45 (T0370)D48 (T0370)V54 (T0370)T51 hbond (T0370)D48 1 SheetConstraint (T0370)T51 (T0370)A58 (T0370)S126 (T0370)S119 hbond (T0370)F52 1 SheetConstraint (T0370)G70 (T0370)I76 (T0370)A89 (T0370)V83 hbond (T0370)V72 1 SheetConstraint (T0370)R80 (T0370)G87 (T0370)E135 (T0370)R128 hbond (T0370)L82 1 SheetConstraint (T0370)E86 (T0370)L92 (T0370)R128 (T0370)Y122 hbond (T0370)L90 1 SheetConstraint (T0370)V130 (T0370)E135 (T0370)M145 (T0370)S140 hbond (T0370)A132 1 SheetConstraint (T0370)R142 (T0370)R146 (T0370)T153 (T0370)E149 hbond (T0370)L144 1 //RR constraints Constraint W27.CB P38.CB -10. 7.0 14.0 1 Constraint W133.CB R129.CB -10. 7.0 14.0 1 //distance constraints to close breaks Constraint Y45.CA L46.N -1 0.5 2 1 Constraint R115.CA L116.N -1 0.5 2 1 Constraint A37.CA P38.N -1 0.5 2 1