CreatePredAlphaCost pred_alpha2k alpha11 T0342.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0342.t04.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha06 alpha11 T0342.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 0 \ sidechain 5 \ n_ca_c 5 bad_peptide 10 \ bystroff 5 \ soft_clashes 50 backbone_clashes 2 \ break 140 \ 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 T0342.dssp-ehl2.constraints //include T0342.undertaker-align.sheets //include rr.constraints //from K140-L188/decoys/try2-opt2.helices HelixConstraint (T0342)K140 (T0342)N150 HelixConstraint (T0342)P153 (T0342)E164 HelixConstraint (T0342)A162 (T0342)G170 HelixConstraint (T0342)S173 (T0342)L188 //from K140-L188/rr.constraints Constraint I142.CB I176.CB -10. 7.0 14.0 0.66403688641 Constraint I143.CB I163.CB -10. 7.0 14.0 0.527894230104 Constraint I143.CB I176.CB -10. 7.0 14.0 0.526326319204 Constraint I143.CB Y168.CB -10. 7.0 14.0 0.457410377483 Constraint I143.CB L160.CB -10. 7.0 14.0 0.416281453771 Constraint I143.CB L152.CB -10. 7.0 14.0 0.414317083942 Constraint I142.CB I163.CB -10. 7.0 14.0 0.383365430016 Constraint I163.CB V172.CB -10. 7.0 14.0 0.360783654795 Constraint I143.CB K159.CB -10. 7.0 14.0 0.351609237113 Constraint I142.CB L160.CB -10. 7.0 14.0 0.347572329163 Constraint I163.CB I176.CB -10. 7.0 14.0 0.33901019818 Constraint I143.CB V172.CB -10. 7.0 14.0 0.336007490605 Constraint I142.CB L152.CB -10. 7.0 14.0 0.333010666327