CreatePredAlphaCost pred_alpha2k alpha11 T0205.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0205.t04.alpha.rdb 2 alpha alpha_prev sum SetCost wet6.5 3 near_backbone 3 way_back 3 dry5 8 dry6.5 12 dry8 8 dry12 2 \ phobic_fit 2 \ sidechain 6 \ bystroff 5 \ soft_clashes 30 backbone_clashes 2 \ break 40 \ pred_alpha2k 5 \ pred_alpha04 1 \ constraints 10 \ hbond_geom 0.1 \ hbond_geom_backbone 0.1 \ hbond_geom_beta 0.6 \ hbond_geom_beta_pair 1.5 // 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, // ssbond, hbond, or just arbitrary pairs of atoms. include T0205.t2k.dssp-ehl2.constraints include T0205.t2k.str2.constraints include T0205.t2k.stride-ebghtl.constraints include T0205.t2k.alpha.constraints # from try9-opt2.sheets SheetConstraint N12 D16 Q24 K20 hbond A14 SheetConstraint N21 Q24 V49 S52 hbond I23 SheetConstraint D48 G55 E101 P94 hbond V49 SheetConstraint V75 I79 T103 K99 hbond K77 SheetConstraint M80 K87 K99 G92 hbond S82 # tuck C-terminal helix out of the way Constraint F110.CB L104.CB -10 7 12 1.0 Constraint L113.CB I102.CB -10 7 12 1.0 Hbond K121.NZ E76.OE2 1.0 Constraint V128.CB I67.CB -10 7 12 1.0 # tuck N-terminal helix out of the way constraint E3.OE1 K29.NZ 0 2.6 6 1.0 constraint E3.OE2 K29.NZ 0 2.6 6 1.0