CreatePredAlphaCost pred_alpha2k alpha11 T0312.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0312.t04.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha06 alpha11 T0312.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 T0312.dssp-ehl2.constraints # include T0312.undertaker-align.sheets include rr.0.1.constraints SheetConstraint (T0312)G9 (T0312)D17 (T0312)L118 (T0312)V110 hbond (T0312)K10 1 SheetConstraint (T0312)L16 (T0312)G19 (T0312)F111 (T0312)A108 hbond (T0312)D17 1 SheetConstraint (T0312)A38 (T0312)V46 (T0312)P119 (T0312)F111 hbond (T0312)H39 1 # we've exended the constraint below to get residues 72,71 in a better place (try2) SheetConstraint (T0312)H39 (T0312)V46 (T0312)N78 (T0312)E71 hbond (T0312)I40 1 SheetConstraint (T0312)S48 (T0312)I51 (T0312)E109 (T0312)F106 hbond (T0312)S48 1 SheetConstraint (T0312)V50 (T0312)Y53 (T0312)I72 (T0312)P69 hbond (T0312)I51 1 SheetConstraint (T0312)V50 (T0312)G52 (T0312)F106 (T0312)H104 hbond (T0312)G52 1 SheetConstraint (T0312)L73 (T0312)S80 (T0312)K96 (T0312)H89 hbond (T0312)S74 1 SheetConstraint (T0312)V92 (T0312)K96 (T0312)L105 (T0312)Y101 hbond (T0312)L94 1