CreatePredAlphaCost pred_alpha2k alpha11 T0272.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0272.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 20 \ pred_alpha2k 2 \ pred_alpha04 4 \ 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 T0272.t2k.dssp-ehl2.constraints # HelixConstraint A15 D18 0.7007 # HelixConstraint P22 A32 0.6534 # HelixConstraint P119 E132 0.7646 # HelixConstraint D151 L154 0.6004 # HelixConstraint P185 R193 0.8437 # # StrandConstraint L3 V7 0.689 # StrandConstraint L45 R47 0.7465 # StrandConstraint V58 Q62 0.8361 # StrandConstraint Q78 V79 0.6982 # StrandConstraint R94 A101 0.7432 # StrandConstraint L168 V182 0.7284 # from T0272.t04.dssp-ehl2.constraints HelixConstraint S12 D18 0.6372 HelixConstraint P22 V33 0.6279 HelixConstraint E121 R129 0.6312 HelixConstraint W145 Q147 0.6048 HelixConstraint T152 F153 0.6268 HelixConstraint P185 R193 0.8923 StrandConstraint W2 V7 0.7252 StrandConstraint L44 R47 0.7005 StrandConstraint V58 Q62 0.8486 StrandConstraint R94 A101 0.7096 StrandConstraint K105 L107 0.63 StrandConstraint R113 A115 0.662 StrandConstraint L168 F176 0.8143 StrandConstraint R179 V182 0.7871 StrandConstraint L206 S208 0.6499 # from T0272.t04.aplha.constraints HelixConstraint R13 R16 0.647 HelixConstraint Y23 A32 0.645 HelixConstraint V123 R128 0.721 HelixConstraint W145 L149 0.607 HelixConstraint E186 R193 0.786 StrandConstraint W2 L3 0.627 StrandConstraint K5 V7 0.697 StrandConstraint L44 W46 0.635 StrandConstraint P57 V61 0.755 StrandConstraint R94 R100 0.799 StrandConstraint L168 V171 0.783 StrandConstraint A173 L175 0.797 StrandConstraint L180 V182 0.676 StrandConstraint L206 S208 0.61 # file generated by validate2rr # based on 280 inputs # using the NN280-240n300.net.28 network # limited to score of .30 or greater. # The score is an approximation of the probability Constraint L29.CB L95.CB -10. 7.0 14.0 0.517 Constraint V59.CB L99.CB -10. 7.0 14.0 0.361 Constraint V182.CB L206.CB -10. 7.0 14.0 0.329 bonus Constraint L99.CB L192.CB -10. 7.0 14.0 0.3 bonus # another long shot - constraints from thin35 Constraint E132.CB Q147.CB -10. 7.0 12.0 0.661735 Constraint Y76.CB A109.CB -10. 7.0 12.0 0.640172 Constraint E39.CB P50.CB -10. 7.0 12.0 0.551715 Constraint W145.CB K159.CB -10. 7.0 12.0 0.546168