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 20 dry6.5 23 dry8 20 dry12 5 \ phobic_fit 3 \ sidechain 5 \ n_ca_c 10 bad_peptide 17 \ bystroff 5 \ soft_clashes 60 backbone_clashes 2 \ break 200 \ pred_alpha2k 2 \ pred_alpha04 2 \ pred_alpha06 2 \ constraints 12 \ hbond_geom 4 \ hbond_geom_backbone 8 \ hbond_geom_beta 60 \ hbond_geom_beta_pair 80 \ missing_atoms 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 1 SheetConstraint (T0379)N4 (T0379)D8 (T0379)R103 (T0379)L107 hbond (T0379)I5 1 SheetConstraint (T0379)L13 (T0379)H15 (T0379)L9 (T0379)G11 hbond (T0379)I14 1 SheetConstraint (T0379)L13 (T0379)R18 (T0379)S88 (T0379)F83 hbond (T0379)H15 1 SheetConstraint (T0379)F105 (T0379)N109 (T0379)K136 (T0379)S140 hbond (T0379)L106 1 SheetConstraint (T0379)L168 (T0379)D171 (T0379)H186 (T0379)C189 hbond (T0379)F169 1