NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage position program type
9034 1na2 5632 cing 1-original 6 XPLOR/CNS planarity


!{* select all base atoms: *}
vector identity (store1) 
           (not( name P   or name O1P or name O2P or name O5' or name H5T or
                name H1' or name H2' or name H3' or name H4' or name H5' or
                name H2'' or name H5'' or name O2' or name H7# or
                name O3' or name C1' or name C2' or name C3' or name C4' or
                name C5' or name O4' or name H3T or name HO2') )

!write coor output=test.pdb select=(store1) end stop !to test selection


!{* bases are kept flat *}
rest plan
   init
   group select  (store1 and (resi 1) )  weigh=300.0 end
   group select  (store1 and (resi 2) )  weigh=300.0 end
   group select  (store1 and (resi 3) )  weigh=300.0 end
   group select  (store1 and (resi 4) )  weigh=300.0 end
   group select  (store1 and (resi 5) )  weigh=300.0 end
   group select  (store1 and (resi 6) )  weigh=300.0 end
   group select  (store1 and (resi 7) )  weigh=300.0 end
   group select  (store1 and (resi 8) )  weigh=300.0 end
   group select  (store1 and (resi 9) )  weigh=300.0 end
   group select  (store1 and (resi 10))  weigh=300.0 end
   group select  (store1 and (resi 11))  weigh=300.0 end
   group select  (store1 and (resi 12))  weigh=300.0 end
   group select  (store1 and (resi 13))  weigh=300.0 end
   group select  (store1 and (resi 14))  weigh=300.0 end
   group select  (store1 and (resi 15))  weigh=300.0 end
   group select  (store1 and (resi 16))  weigh=300.0 end
   group select  (store1 and (resi 17))  weigh=300.0 end
   group select  (store1 and (resi 18))  weigh=300.0 end
   group select  (store1 and (resi 18))  weigh=300.0 end
   group select  (store1 and (resi 19))  weigh=300.0 end
   group select  (store1 and (resi 20))  weigh=300.0 end
   group select  (store1 and (resi 21))  weigh=300.0 end
   group select  (store1 and (resi 22))  weigh=300.0 end
   group select  (store1 and (resi 23))  weigh=300.0 end
   group select  (store1 and (resi 24))  weigh=300.0 end
   group select  (store1 and (resi 25))  weigh=300.0 end
   group select  (store1 and (resi 26))  weigh=300.0 end
   group select  (store1 and (resi 27))  weigh=300.0 end
   group select  (store1 and (resi 28))  weigh=300.0 end
   group select  (store1 and (resi 29))  weigh=300.0 end
   group select  (store1 and (resi 30))  weigh=300.0 end
   
!{* bases kept planar to one another *}
   group select ( (store1 and (resi 1 or resi 29) ) ) weigh=5.0 end
   group select ( (store1 and (resi 2 or resi 28) ) ) weigh=5.0 end
   group select ( (store1 and (resi 3 or resi 27) ) ) weigh=5.0 end
   group select ( (store1 and (resi 4 or resi 26) ) ) weigh=5.0 end
   group select ( (store1 and (resi 5 or resi 25) ) ) weigh=5.0 end
   group select ( (store1 and (resi 6 or resi 24) ) ) weigh=5.0 end
   group select ( (store1 and (resi 7 or resi 23) ) ) weigh=3.0 end
   group select ( (store1 and (resi 8 or resi 22) ) ) weigh=3.0 end
   group select ( (store1 and (resi 9 or resi 21) ) ) weigh=3.0 end
   group select ( (store1 and (resi 10 or resi 20) ) ) weigh=3.0 end
   group select ( (store1 and (resi 11 or resi 19) ) ) weigh=5.0 end
   group select ( (store1 and (resi 12 or resi 18) ) ) weigh=5.0 end

  

end


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