CreatePredAlphaCost pred_alpha2k alpha11 T0316.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0316.t04.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha06 alpha11 T0316.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 \ maybe_ssbond 1 // 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 T0316.dssp-ehl2.constraints #include T0316.undertaker-align.sheets #include rr.constraints #Sheet constraints for the parallel sheet: SheetConstraint (T0316)Y70 (T0316)N74 (T0316)G35 (T0316)K39 hbond (T0316)Y70 30 SheetConstraint (T0316)V33 (T0316)F37 (T0316)V9 (T0316)M13 hbond (T0316)I34 30 SheetConstraint (T0316)V9 (T0316)G12 (T0316)Y123 (T0316)T126 hbond (T0316)V10 30 SheetConstraint (T0316)V124 (T0316)A125 (T0316)T190 (T0316)A191 hbond (T0316)V124 30 #Other sheet constraints: SheetConstraint (T0316)R131 (T0316)R134 (T0316)R144 (T0316)H141 hbond (T0316)R131 10 SheetConstraint (T0316)H141 (T0316)R144 (T0316)L156 (T0316)T153 hbond (T0316)M142 10 SheetConstraint (T0316)T153 (T0316)L156 (T0316)I202 (T0316)I199 hbond (T0316)Y154 10 StrandConstraint R8 M13 0.732 HelixConstraint D18 E28 0.7937 StrandConstraint V33 K39 0.6431 HelixConstraint Y56 Q65 0.8878 StrandConstraint Y70 V73 0.7347 HelixConstraint E76 R92 0.7186 HelixConstraint F109 T118 0.833 StrandConstraint Y123 T126 0.6904