CreatePredAlphaCost pred_alpha2k alpha11 T0240.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0240.t04.alpha.rdb 2 alpha alpha_prev sum SetCost wet6.5 3 near_backbone 3 way_back 3 dry5 5 dry6.5 6 dry8 5 dry12 2 \ phobic_fit 2 \ sidechain 1 \ bystroff 5 \ soft_clashes 10 backbone_clashes 2 \ break 20 \ pred_alpha2k 2 \ pred_alpha04 4 \ constraints 10 \ hbond_geom 1 \ hbond_geom_backbone 1 \ hbond_geom_beta 7 \ hbond_geom_beta_pair 15 // Add the following for extra-cellular proteins: # known_ssbond 0.5 # and put ssbond command in constraints file # maybe_ssbond 0.5 // 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 T0240.t2k.dssp-ehl2.constraints # include T0240.t2k.dssp-ebghstl.constraints # include T0240.t2k.stride-ebghtl.constraints # include T0240.t2k.str2.constraints # include T0240.t2k.alpha.constraints # include T0240.t2k.bys.constraints include T0240.t04.dssp-ehl2.constraints include T0240.t04.dssp-ebghstl.constraints include T0240.t04.stride-ebghtl.constraints include T0240.t04.str2.constraints include T0240.t04.alpha.constraints include T0240.t04.bys.constraints # now for the sheets as derived from 1ihr # +90 for other dimer # different dimers SheetConstraint V33 D32 G162 S163 hbond D32 15.0 # (bulge) SheetConstraint K28 A20 N168 T176 hbond V27 15.0 SheetConstraint V123 D122 G72 S73 hbond D122 15.0 # (bulge) SheetConstraint K118 A110 N78 T86 hbond V117 15.0 # same dimer SheetConstraint V33 D32 V39 D40 hbond V33 15.0 # (bulge) SheetConstraint K30 K28 Q43 L45 hbond V29 15.0 SheetConstraint V123 D122 V129 D130 hbond V123 15.0 # (bulge) SheetConstraint K120 K118 Q133 L135 hbond V119 15.0 # symmetry! SheetConstraint L80 T86 T176 L170 hbond L80 15.0