CreatePredAlphaCost pred_alpha2k alpha11 T0222.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0222.t04.alpha.rdb 2 alpha alpha_prev sum SetCost wet6.5 10 near_backbone 10 way_back 10 dry5 30 dry6.5 50 dry8 30 dry12 10 \ phobic_fit 2 \ sidechain 1 \ bystroff 5 \ soft_clashes 20 backbone_clashes 2 \ break 80 \ pred_alpha2k 3 \ pred_alpha04 3 \ hbond_geom 2 \ hbond_geom_backbone 2 \ hbond_geom_beta 10 \ 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 T0222.t2k.dssp-ehl2.constraints # include T0222.t2k.dssp-ebghstl.constraints # include T0222.t2k.stride-ebghtl.constraints # include T0222.t2k.str2.constraints # include T0222.t2k.alpha.constraints # include T0222.t2k.bys.constraints # include T0222.t04.dssp-ehl2.constraints # include T0222.t04.dssp-ebghstl.constraints # include T0222.t04.stride-ebghtl.constraints # include T0222.t04.str2.constraints # include T0222.t04.alpha.constraints # include T0222.t04.bys.constraints # the best constraints money can buy # SheetConstraint F4 I6 V11 K9 hbond F4 10.0 # s1a,s1b # # fromm whole try9. # SheetConstraint F18 A21 L232 K235 hbond I233 15.0 # s2||s8 # SheetConstraint I19 E22 A48 F51 hbond I21 15.0 # s2||s2b # SheetConstraint V49 Q52 I104 S107 hbond F51 15.0 # s2b||s3 # SheetConstraint F105 T108 A125 I128 hbond L106 15.0 # s3||s4 # SheetConstraint A125 A129 P148 S152 hbond F126 15.0 # s4||s5 # SheetConstraint P148 T153 Q175 H180 hbond M149 15.0 # s5||s6 # SheetConstraint A177 H180 E206 I209 hbond I178 15.0 # s6||s7 # SheetConstraint A207 G210 K231 E234 hbond I209 15.0 # s7||s8 # # from try10 # Constraint H236.ND1 H214.ND1 -10 4.0 7.0 1.0 # Constraint D247.CG H214.ND1 -10 4.0 15.0 1.0 # # # from rr constraints - may help with odd loops # Constraint S130.CB P188.CB -10. 7.0 14.0 0.625 # Constraint E85.CB S215.CB -10. 7.0 14.0 0.543 # ?