CreatePredAlphaCost pred_alpha2k alpha11 T0220.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0220.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 6 \ bystroff 5 \ soft_clashes 10 backbone_clashes 2 \ break 20 \ pred_alpha2k 3 \ pred_alpha04 3 \ constraints 10 \ hbond_geom 0.1 \ hbond_geom_backbone 0.1 \ hbond_geom_beta 0.4 \ hbond_geom_beta_pair 1 // 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 T0220.t2k.dssp-ehl2.constraints include T0220.t2k.dssp-ebghstl.constraints include T0220.t2k.stride-ebghtl.constraints include T0220.t2k.str2.constraints include T0220.t2k.alpha.constraints include T0220.t2k.bys.constraints include T0220.t04.dssp-ehl2.constraints include T0220.t04.dssp-ebghstl.constraints include T0220.t04.stride-ebghtl.constraints include T0220.t04.str2.constraints include T0220.t04.alpha.constraints include T0220.t04.bys.constraints # The following sheet constraints are not entirely consistent. # Downweight the inconsistent ones and thin on the next iteration #from 1gpjA SheetConstraint D189 T194 I213 A218 hbond L191 0.1 SheetConstraint F128 G132 V190 T194 hbond G129 SheetConstraint V127 G132 E152 D157 hbond F128 SheetConstraint V153 A155 I175 A177 hbond A155 SheetConstraint V201 K203 K223 E225 hbond V202 SheetConstraint H212 I216 K233 V237 hbond I213 0.1 #from 1nytA # SheetConstraint T80 M82 Y103 T105 hbond V81 # SheetConstraint G93 F94 R108 L107 hbond F94 # SheetConstraint F94 V98 S106 T102 hbond L96 SheetConstraint D189 T193 T211 A215 hbond L191 0.3 SheetConstraint V127 G132 D189 T194 hbond G129 SheetConstraint F128 G132 V153 D157 hbond F130 SheetConstraint I150 E152 S126 F128 hbond G151 SheetConstraint V153 A155 I175 A177 hbond V153 #from try1-opt2 # SheetConstraint A62 K65 D100 A97 hbond L64 # SheetConstraint L96 R108 R108 L96 hbond A97 SheetConstraint D189 T193 T211 A215 hbond L191 0.3 SheetConstraint F128 G132 V190 T194 hbond G129 SheetConstraint F128 G132 V153 D157 hbond F128 SheetConstraint V153 A155 I175 A177 hbond A155 SheetConstraint H212 A215 I236 D239 hbond I213 0.3