CreatePredAlphaCost pred_alpha2k alpha11 T0355.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0355.t04.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha06 alpha11 T0355.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 T0355.dssp-ehl2.constraints //include T0355.undertaker-align.sheets //include rr.constraints #sheet constraints from conformation 0 T0355-1rd5A-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m:1rd5A SheetConstraint (T0355)P32 (T0355)R36 (T0355)G245 (T0355)A249 hbond (T0355)A34 51.8011 SheetConstraint (T0355)I65 (T0355)V66 (T0355)A117 (T0355)I118 hbond (T0355)V66 51.8011 SheetConstraint (T0355)A117 (T0355)K120 (T0355)E144 (T0355)A147 hbond (T0355)I118 51.8011 SheetConstraint (T0355)M143 (T0355)R146 (T0355)I162 (T0355)F165 hbond (T0355)G145 51.8011 #sheet constraints from conformation 1 T0355-1qopA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m:1qopA SheetConstraint (T0355)P32 (T0355)R36 (T0355)G245 (T0355)A249 hbond (T0355)A34 51.4648 SheetConstraint (T0355)R36 (T0355)R38 (T0355)I65 (T0355)E67 hbond (T0355)Y37 51.4648 SheetConstraint (T0355)G63 (T0355)E67 (T0355)A115 (T0355)A119 hbond (T0355)L64 51.4648 SheetConstraint (T0355)F116 (T0355)K120 (T0355)M143 (T0355)A147 hbond (T0355)I118 51.4648 SheetConstraint (T0355)E144 (T0355)R146 (T0355)K163 (T0355)F165 hbond (T0355)G145 51.4648 SheetConstraint (T0355)L190 (T0355)F192 (T0355)P224 (T0355)L226 hbond (T0355)A191 51.4648 SheetConstraint (T0355)L225 (T0355)V227 (T0355)S244 (T0355)V246 hbond (T0355)V227 51.4648