NMR Restraints Grid

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

image	mrblock_id	pdb_id	cing	stage	position	program	type
	11088	1qwb	cing	1-original	4	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 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

!bases kept planar to one another  
   group select ( (store1 and (resi 1 or resi 26) ) ) weigh=3.0 end
   group select ( (store1 and (resi 2 or resi 25) ) ) weigh=3.0 end
   group select ( (store1 and (resi 3 or resi 24) ) ) weigh=3.0 end
   group select ( (store1 and (resi 4 or resi 23) ) ) weigh=3.0 end
   group select ( (store1 and (resi 5 or resi 22) ) ) weigh=3.0 end
   group select ( (store1 and (resi 6 or resi 21) ) ) weigh=3.0 end
   group select ( (store1 and (resi 7 or resi 20) ) ) weigh=3.0 end
   group select ( (store1 and (resi 8 or resi 19) ) ) weigh=3.0 end
   group select ( (store1 and (resi 18 or resi 19) ) ) weigh=3.0 end
   group select ( (store1 and (resi 9 or resi 17) ) ) weigh=5.0 end
   

end
{*artificial planarity restraints on bases in loop*}

Contact the webmaster for help, if required. Tuesday, April 16, 2024 4:16:50 PM GMT (wattos1)