CreatePredAlphaCost pred_alpha2k alpha11 T0368.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0368.t04.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha06 alpha11 T0368.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 T0368.dssp-ehl2.constraints #include T0368.undertaker-align.sheets #include rr.constraints #Helix constraints HelixConstraint A10 V22 50 HelixConstraint Y26 I39 50 HelixConstraint A56 G68 50 HelixConstraint F72 Y85 50 HelixConstraint K98 G113 50 HelixConstraint G117 E129 50 HelixConstraint K135 V147 50 HelixConstraint R151 P164 50 #Hbond Constraints Hbond E25.N Q20.O 30 Hbond R116.N L111.O 30 Hbond G115.N D112.O 30 Hbond G115.N L111.O 30 Hbond M43.N S40.O 30 Hbond E47.N P44.O 30 Hbond S71.N G68.O 30 Hbond R134.N I131.O 30 Hbond E137.N R134.O 30 Hbond K141.N T138.O 30 Hbond A168.N G165.O 30