CreatePredAlphaCost pred_alpha2k alpha11 T0354.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0354.t04.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha06 alpha11 T0354.t06.alpha.rdb 2 alpha alpha_prev sum SetCost wet6.5 15 near_backbone 5 way_back 5 dry5 25 dry6.5 30 dry8 22 dry12 5 \ phobic_fit 3 \ 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 40 \ 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. #try15's sheet & helix constraints SheetConstraint (T0354)I22 (T0354)D26 (T0354)W77 (T0354)D81 hbond (T0354)I23 30 SheetConstraint (T0354)D21 (T0354)L30 (T0354)G42 (T0354)L33 hbond (T0354)E24 30 SheetConstraint (T0354)V39 (T0354)D43 (T0354)G68 (T0354)H72 hbond (T0354)A40 30 SheetConstraint (T0354)L79 (T0354)A82 (T0354)H88 (T0354)V85 hbond (T0354)V80 30 HelixConstraint (T0354)M1 (T0354)K18 10 HelixConstraint (T0354)N45 (T0354)A62 10 HelixConstraint (T0354)V94 (T0354)D99 5 HelixConstraint (T0354)I100 (T0354)G106 5 HelixConstraint (T0354)P118 (T0354)H130 1 #increased the dry weights a bit and phobic_fit increased by 1