CreatePredAlphaCost pred_alpha2k alpha11 T0262.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0262.t04.alpha.rdb 2 alpha alpha_prev sum SetCost wet6.5 5 near_backbone 5 way_back 5 dry5 15 dry6.5 20 dry8 15 dry12 5 \ phobic_fit 2 \ sidechain 1 \ bystroff 5 \ soft_clashes 10 backbone_clashes 2 \ break 30 \ pred_alpha2k 3 \ pred_alpha04 3 \ constraints 10 \ hbond_geom 1 \ hbond_geom_backbone 1 \ hbond_geom_beta 5 \ hbond_geom_beta_pair 10 // 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. # from T0262.t2k.dssp-ehl2.constraints HelixConstraint K77 R84 0.6209 HelixConstraint P87 R89 0.6728 HelixConstraint V102 K111 0.6628 HelixConstraint E119 L127 0.7678 HelixConstraint E170 E178 0.7044 HelixConstraint L195 A198 0.7703 StrandConstraint Y134 L136 0.8002 #StrandConstraint E140 R144 0.6218 #StrandConstraint I163 Y165 0.6557 #StrandConstraint K188 L191 0.6197 # from try1-opt2 SheetConstraint G98 R101 N138 E135 hbond A100 8.0 SheetConstraint P150 N152 K188 R186 hbond V151 8.0 # get the conserved histidines together Constraint H85.NE2 H147.NE2 3.0 4.0 5.0 1.8 Constraint H85.NE2 H166.NE2 3.0 4.0 5.0 1.8 Constraint H85.NE2 H190.NE2 3.0 4.0 5.0 1.8 Constraint H147.NE2 H166.NE2 3.0 4.0 5.0 1.8 Constraint H147.NE2 H190.NE2 3.0 4.0 5.0 1.8 Constraint H166.NE2 H190.NE2 3.0 4.0 5.0 1.8