CreatePredAlphaCost pred_alpha2k alpha11 T0344.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0344.t04.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha06 alpha11 T0344.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. HelixConstraint (T0344)K106 (T0344)S113 HelixConstraint (T0344)L116 (T0344)E126 HelixConstraint (T0344)R59 (T0344)R70 //SheetConstraint (T0344)R2 (T0344)A5 //SheetConstraint (T0344)V76 (T0344)L79 //SheetConstraint (T0344)E130 (T0344)A133 SheetConstraint (T0344)L166 (T0344)G169 (T0344)Y173 (T0344)V176 hbond (T0344)G169 1 SheetConstraint (T0344)N177 (T0344)K179 (T0344)I183 (T0344)G185 hbond (T0344)I183 1 SheetConstraint (T0344)S198 (T0344)S202 (T0344)K208 (T0344)Y212 hbond (T0344)S202 1 //include T0344.dssp-ehl2.constraints //include T0344.undertaker-align.sheets //include rr.constraints