CreatePredAlphaCost pred_alpha2k alpha11 T0367.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0367.t04.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha06 alpha11 T0367.t06.alpha.rdb 2 alpha alpha_prev sum SetCost wet6.5 15 near_backbone 5 way_back 5 dry5 15 dry6.5 20 dry8 15 dry12 5 \ phobic_fit 2 \ sidechain 5 \ n_ca_c 5 bad_peptide 10 \ bystroff 5 \ soft_clashes 20 backbone_clashes 2 \ break 50 \ pred_alpha2k 2 \ pred_alpha04 2 \ pred_alpha06 2 \ constraints 10 \ hbond_geom 5 \ hbond_geom_backbone 10 \ hbond_geom_beta 50 \ hbond_geom_beta_pair 100 \ missing_atoms 1 \ maybe_metal 0.5 \ maybe_ssbond 1 include T0367.dssp-ehl2.constraints # the turn around His56, taken from 1wol and 1ufb Constraint K54.CA H56.CA 6.67 6.87 7.07 1 Constraint K54.CA R57.CA 8.23 8.43 8.63 1 Constraint K54.CA G58.CA 9.48 9.68 9.88 1 Constraint T55.CA R57.CA 5.41 5.81 6.21 1 Constraint T55.CA G58.CA 8.01 8.21 8.41 1 Constraint H56.CA G58.CA 5.89 6.09 6.29 1 # extend the first short helix in the variable region (usually starts at L62) HelixConstraint T59 R67 1 # try to do a bend like in 1wol and 1ufb Constraint L102.CA V98.CA 6.0 6.5 7.0 1 Constraint K100.CA V98.CA 6.6 7.1 7.6 1 Constraint F22.CA V98.CA 10.0 11.0 12.0 1 Constraint Y27.CA V98.CA 5.0 5.7 6.4 1 Constraint Y95.CA V98.CA 5.3 5.9 6.5 1 Constraint Y95.CA Y27.CA 6.7 7.2 7.7 1 Constraint Y95.CA L102.CA 10.8 11.8 12.8 1 Constraint G93.CA Y95.CA 5.35 5.65 5.95 1 Constraint G93.CA V98.CA 9.86 10.36 10.86 1 # destabilize the short helix at 89-91 Constraint E89.CA D91.CA 5.8 6.0 20 3