CreatePredAlphaCost pred_alpha2k alpha11 T0379.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0379.t04.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha06 alpha11 T0379.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 T0379.dssp-ehl2.constraints //include T0379.undertaker-align.sheets //include rr.constraints //helix constraints determined from best-models HelixConstraint (T0379)N17 (T0379)A31 3 HelixConstraint (T0379)M36 (T0379)E57 3 HelixConstraint (T0379)R60 (T0379)L71 3 HelixConstraint (T0379)Q74 (T0379)L84 3 //helix constriants from try1-opt2 HelixConstraint (T0379)S88 (T0379)L98 1 HelixConstraint (T0379)V114 (T0379)M119 1 HelixConstraint (T0379)G127 (T0379)F133 1 HelixConstraint (T0379)A139 (T0379)G144 1 HelixConstraint (T0379)E150 (T0379)G161 1 HelixConstraint (T0379)G173 (T0379)R182 1 HelixConstraint (T0379)N195 (T0379)K208 1 //sheet constraints from try1-opt2 SheetConstraint (T0379)R3 (T0379)D8 (T0379)E166 (T0379)D171 hbond (T0379)N4 10 SheetConstraint (T0379)N4 (T0379)D8 (T0379)R103 (T0379)L107 hbond (T0379)I5 10 SheetConstraint (T0379)L13 (T0379)H15 (T0379)L9 (T0379)G11 hbond (T0379)I14 10 SheetConstraint (T0379)L13 (T0379)R18 (T0379)S88 (T0379)F83 hbond (T0379)H15 10 SheetConstraint (T0379)F105 (T0379)N109 (T0379)K136 (T0379)S140 hbond (T0379)L106 10 SheetConstraint (T0379)L168 (T0379)D171 (T0379)H186 (T0379)C189 hbond (T0379)F169 10