CreatePredAlphaCost pred_alpha2k alpha11 T0363.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0363.t04.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha06 alpha11 T0363.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 10 bad_peptide 10 \ bystroff 5 \ soft_clashes 80 backbone_clashes 2 \ break 200 \ pred_alpha2k 2 \ pred_alpha04 2 \ pred_alpha06 2 \ constraints 20 \ 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 T0363.dssp-ehl2.constraints //include T0363.undertaker-align.sheets include rr.constraints //from try2-opt2.sheets SheetConstraint (T0363)Q12 (T0363)A20 (T0363)V32 (T0363)R24 hbond (T0363)I13 1 //from try4-opt2.sheets SheetConstraint (T0363)N11 (T0363)Y19 (T0363)E34 (T0363)Y26 hbond (T0363)I13 1 SheetConstraint (T0363)I15 (T0363)A20 (T0363)D78 (T0363)Y83 hbond (T0363)E16 1 SheetConstraint (T0363)N59 (T0363)F64 (T0363)R84 (T0363)R79 hbond (T0363)K60 1 SheetConstraint (T0363)G62 (T0363)I63 (T0363)P67 (T0363)R66 hbond (T0363)I63 1 //from try1-opt2.helices HelixConstraint (T0363)T37 (T0363)S49 5