SetCost wet6.5 3 near_backbone 3 way_back 3 dry5 5 dry6.5 6 dry8 5 dry12 2 \ sidechain 6 \ bystroff 5 \ soft_clashes 10 backbone_clashes 2 \ break 20 \ pred_alpha2 5 \ constraints 20 \ hbond_geom 0.1 \ hbond_geom_backbone 0.1 \ hbond_geom_beta 0.4 \ hbond_geom_beta_pair 1 // Took out phobic_fit, since structure SHOULD have long tail. # phobic_fit 2 \ // 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. # from T0206.t2k.dssp-ehl2.constraints StrandConstraint V110 S112 0.668 StrandConstraint T125 S129 0.6488 StrandConstraint F133 T142 0.6091 StrandConstraint V147 V155 0.6331 StrandConstraint P159 G162 0.6518 StrandConstraint S187 I192 0.662 StrandConstraint G197 L202 0.7972 HelixConstraint I208 H216 0.62 # from T0206.t2k.str2.constraints StrandConstraint V110 S112 0.822 StrandConstraint I118 S119 0.626 StrandConstraint T125 S129 0.792 StrandConstraint F133 N141 0.849 StrandConstraint V147 V155 0.675 StrandConstraint P159 G162 0.713 StrandConstraint S187 I192 0.848 StrandConstraint G197 L202 0.818 HelixConstraint V213 H216 0.616 // Make the collagen structure: Constraint P21.CG P24.CG 9.2 9.5 10.5 0.02 Constraint P24.CG P27.CG 9.2 9.5 10.5 0.02 Constraint P27.CG P30.CG 9.2 9.5 10.5 0.02 Constraint P30.CG P33.CG 9.2 9.5 10.5 0.02 Constraint P33.CG P36.CG 9.2 9.5 10.5 0.02 Constraint P36.CG P39.CG 9.2 9.5 10.5 0.02 Constraint P39.CG P42.CG 9.2 9.5 10.5 0.02 Constraint P51.CG P54.CG 9.2 9.5 10.5 0.02 Constraint P54.CG P57.CG 9.2 9.5 10.5 0.02 Constraint P57.CG P60.CG 9.2 9.5 10.5 0.02 Constraint P60.CG P63.CG 9.2 9.5 10.5 0.02 Constraint P72.CG P75.CG 9.2 9.5 10.5 0.02 Constraint P75.CG P78.CG 9.2 9.5 10.5 0.02 Constraint P21.CG P27.CG 16.7 17.1 17.5 0.02 Constraint P24.CG P30.CG 16.7 17.1 17.5 0.02 Constraint P27.CG P33.CG 16.7 17.1 17.5 0.02 Constraint P30.CG P36.CG 16.7 17.1 17.5 0.02 Constraint P33.CG P39.CG 16.7 17.1 17.5 0.02 Constraint P36.CG P42.CG 16.7 17.1 17.5 0.02 Constraint P51.CG P57.CG 16.7 17.1 17.5 0.02 Constraint P54.CG P60.CG 16.7 17.1 17.5 0.02 Constraint P57.CG P63.CG 16.7 17.1 17.5 0.02 Constraint P72.CG P78.CG 16.7 17.1 17.5 0.02 Constraint G23.CA G26.CA 8.3 8.6 8.9 0.02 Constraint G26.CA G29.CA 8.3 8.6 8.9 0.02 Constraint G29.CA G32.CA 8.3 8.6 8.9 0.02 Constraint G32.CA G35.CA 8.3 8.6 8.9 0.02 Constraint G35.CA G38.CA 8.3 8.6 8.9 0.02 Constraint G38.CA G41.CA 8.3 8.6 8.9 0.02 Constraint G41.CA G44.CA 8.3 8.6 8.9 0.02 Constraint G44.CA G47.CA 8.3 8.6 8.9 0.02 Constraint G47.CA G50.CA 8.3 8.6 8.9 0.02 Constraint G50.CA G53.CA 8.3 8.6 8.9 0.02 Constraint G53.CA G56.CA 8.3 8.6 8.9 0.02 Constraint G56.CA G59.CA 8.3 8.6 8.9 0.02 Constraint G59.CA G62.CA 8.3 8.6 8.9 0.02 Constraint G62.CA G65.CA 8.3 8.6 8.9 0.02 Constraint G65.CA G68.CA 8.3 8.6 8.9 0.02 Constraint G68.CA G71.CA 8.3 8.6 8.9 0.02 Constraint G71.CA G74.CA 8.3 8.6 8.9 0.02 Constraint G74.CA G77.CA 8.3 8.6 8.9 0.02 Constraint G77.CA G80.CA 8.3 8.6 8.9 0.02 Constraint G23.CA G53.CA 83 86 89 1.0 Constraint G29.CA G59.CA 83 86 89 1.0 Constraint G35.CA G65.CA 83 86 89 1.0 Constraint G41.CA G71.CA 83 86 89 1.0 Constraint G50.CA G80.CA 83 86 89 1.0