CreatePredAlphaCost pred_alpha2k alpha11 T0301.t2k.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha04 alpha11 T0301.t04.alpha.rdb 2 alpha alpha_prev sum CreatePredAlphaCost pred_alpha06 alpha11 T0301.t06.alpha.rdb 2 alpha alpha_prev sum SetCost wet6.5 15 near_backbone 5 way_back 5 dry5 20 dry6.5 25 dry8 20 dry12 10 \ phobic_fit 5 \ sidechain 8 \ n_ca_c 20 bad_peptide 30 \ bystroff 5 \ soft_clashes 50 backbone_clashes 2 \ break 150 \ constraints 10 \ pred_alpha2k 2 \ pred_alpha04 2 \ pred_alpha06 2 \ hbond_geom 5 \ hbond_geom_backbone 10 \ hbond_geom_beta 50 \ hbond_geom_beta_pair 100 \ missing_atoms 1 \ maybe_metal 0.5 # These are the constraints from try7-opt2. SheetConstraint (T0301)A11 (T0301)R15 (T0301)F23 (T0301)S19 hbond (T0301)T12 1 SheetConstraint (T0301)K20 (T0301)R25 (T0301)K70 (T0301)S75 hbond (T0301)G21 1 SheetConstraint (T0301)K70 (T0301)S77 (T0301)Q90 (T0301)D83 hbond (T0301)C71 1 SheetConstraint (T0301)H82 (T0301)D85 (T0301)V134 (T0301)W137 hbond (T0301)V84 1 SheetConstraint (T0301)I131 (T0301)A139 (T0301)P150 (T0301)G142 hbond (T0301)C132 1 SheetConstraint (T0301)S182 (T0301)D184 (T0301)N215 (T0301)M213 hbond (T0301)S182 1 SheetConstraint (T0301)D199 (T0301)V203 (T0301)A211 (T0301)G207 hbond (T0301)D199 1 SheetConstraint (T0301)K210 (T0301)A216 (T0301)N224 (T0301)I218 hbond (T0301)T212 1 SheetConstraint (T0301)T220 (T0301)V223 (T0301)K277 (T0301)F280 hbond (T0301)V221 1 SheetConstraint (T0301)K277 (T0301)P283 (T0301)S308 (T0301)L302 hbond (T0301)I278 1 SheetConstraint (T0301)D301 (T0301)L303 (T0301)R348 (T0301)G350 hbond (T0301)L302 1 SheetConstraint (T0301)V347 (T0301)H351 (T0301)V358 (T0301)G354 hbond (T0301)V347 1 SheetConstraint (T0301)G359 (T0301)A362 (T0301)T372 (T0301)W369 hbond (T0301)G359 1 HelixConstraint (T0301)G37 (T0301)I48 1 HelixConstraint (T0301)A55 (T0301)G63 1 HelixConstraint (T0301)C104 (T0301)T109 1 HelixConstraint (T0301)L107 (T0301)A118 1 HelixConstraint (T0301)R231 (T0301)I239 1 HelixConstraint (T0301)R248 (T0301)M260 1 HelixConstraint (T0301)M317 (T0301)I330 1 HelixConstraint (T0301)K373 (T0301)S379 1 HelixConstraint (T0301)S379 (T0301)G386 1 #New constraint to form the strand and the sheet: SheetConstraint (T0301)V149 (T0301)K143 (T0301)V175 (T0301)P181 hbond (T0301)H148 5 SheetConstraint (T0301)I174 (T0301)L179 (T0301)S377 (T0301)T372 hbond (T0301)I174 5