subroutine char SEGMENTS int THE_MAP set weight sele atom name H* end = 0.0 ! kick out H's from calculation ! renames new waters to prevent deletions rename segm WAT sele segm name WAT2 end define init group ener b-val bond = 0.004 \ b-val angle = 0.003 \ dens map THE_MAP set temp kick = 4. sele weight 0.1 1.1 end show temp sele weight 0.9 1.1 end bond ! Over all B-value Refinement based on Wilson plot differences mini b-val over sele segm name SEGMENTS end step 5 if ( REF_METHOD .eq. "DENSITY" ) then ener b-val scal = 300. mini b-val individua \ sele segm name SEGMENTS end \ phase sele WORK_REFL end \ step = 20 \ write = 1 \ gain = 100. end_if if ( REF_METHOD .eq. "X-TARGET" ) then ener x-targ on \ x-targ scale = 800. \ x-targ map 3 make map 3 from 1 init cell real mini b-val individua \ sele segm name = SEGMENTS end \ step = 20 \ phase sele WORK_REFL end \ writ = 1 delete map 3 ener dens on end_if show temp sele weight 0.9 1.1 end bond mini posit writ 10 step 80 return