CreatePredAlphaCost pred_alpha2k alpha11 T0207.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0207.t04.alpha.rdb 2 alpha alpha_prev sum SetCost wet6.5 4 near_backbone 6 way_back 6 dry5 10 dry6.5 10 dry8 10 dry12 2 \ phobic_fit 5 \ sidechain 2 \ bystroff 5 \ soft_clashes 80 backbone_clashes 2 \ break 200 \ pred_alpha2k 5 \ pred_alpha04 5 \ constraints 5 \ hbond_geom 0.1 \ hbond_geom_backbone 0.1 \ hbond_geom_beta 0.5 \ hbond_geom_beta_pair 2 \ known_ssbond 0.5 // Add the following for extra-cellular proteins: # 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. include T0207.t2k.dssp-ehl2.constraints include T0207.t2k.str2.constraints include T0207.t04.dssp-ehl2.constraints include T0207.t04.str2.constraints SSBond C11 C14 # from try2 Hbond T4.N R52.O 1 # 2.9068 Hbond T4.O R52.N 1 # 2.9194 Hbond Y6.N V50.O 1 # 3.10297 Hbond L3.O F30.N 0.5 # 2.7958 Hbond L5.N F30.O 0.5 # 2.77486 Hbond L5.O V32.N 0.5 # 2.926 Hbond Q7.N V32.O 0.5 # 3.06955 Hbond Q7.O I34.N 0.5 # 3.00658 # Hbond E41.O L46.N 0.5 # 2.50172 Hbond P49.O W61.N 0.5 # 2.7841 Hbond L51.N L59.O 0.5 # 2.94203 Hbond L51.O L59.N 0.5 # 3.116 Hbond D53.N R57.O 0.5 # 2.88512 # from try3 # merged with try2 # Hbond T4.N R52.O 0.5 # 3.10786 # Hbond T4.O R52.N 0.5 # 3.14922 # Hbond Y6.N V50.O 0.5 # 2.96853 Hbond Y6.O V50.N 0.5 # 3.22726 # merged with try4 # Hbond L3.N A28.O 1 # 2.8368 # Hbond L3.O F30.N 0.5 # 2.76059 # Hbond L5.N F30.O 0.5 # 2.94598 # Hbond L5.O V32.N 0.5 # 2.89886 # Hbond Q7.N V32.O 0.5 # 3.30388 # Hbond Q7.O I34.N 0.5 # 2.97167 # Hbond E41.O L46.N 0.5 # 2.98632 # I don't like this phase of the strand as much # Hbond M55.N E58.O 0.5 # 3.12428 # Hbond D53.O D60.N 0.5 # 2.83315 # Hbond D53.O W61.N 0.5 # 3.43744 # from try4 Hbond M1.O A28.N 2 # 2.87229 Hbond L3.N A28.O 2 # 3.00448 Hbond L3.O F30.N 2 # 3.22635 Hbond L5.N F30.O 2 # 2.99407 Hbond L5.O V32.N 2 # 3.27754 Hbond Q7.N V32.O 2 # 2.94709 Hbond Q7.O I34.N 2 # 2.93445 # Hbond E41.O L46.N 1 # 3.05546 Hbond P49.O W61.N 0.2 # 2.7738 Hbond L51.N L59.O 1.0 # 2.96259 Hbond L51.O L59.N 1.0 # 2.90397 # Hbond D53.N R57.O 1.0 # 2.76385 # Added bifurcated Hbonds. # Hbond E41.O G45.N 0.5 # Hbond D53.O R57.N 0.5 # Hbond D53.O G56.N 0.5 # Try burying a saltbridge # Hbond D53.OD1 R57.NH1 1.0 # Hbond D53.OD2 R57.NH2 1.0 Hbond R57.NH1 A74.O 0.5 Hbond R57.NH2 A74.O 0.5