NMR Restraints Grid

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

image	mrblock_id	pdb_id	cing	stage	position	program	type
	535678	2wy2	cing	1-original	4	XPLOR/CNS	planarity

!H. planarity restraints for phosphoryl transition state intermediate:


group
  select ( (resid 10 and name og and segid d) or 
        (resid 200 and name p and segid d) 
     or (resid 76 and (name ne2 or name cd2 or name ce1 ) and segid A)
         )
  weight=$kplan
end


!G. Geometric restraints for phosphoryl transition state


topology 
  presidue TP
     group
     modify atom 1NE2 charge=0.0 end
     modify atom 1cd2 charge=0.0 end
     modify atom 1ce1 charge=0.0 end
     group
     modify atom 2cb charge=0.0 end 
     modify atom 2sg  charge=0.0 end 
     delete atom 2hg  charge=0.0 end
     group
     modify atom 3P charge=0.0 end
     modify atom 3O1P charge=0.0 end
     modify atom 3O2P charge=0.0 end
     modify atom 3O3P charge=0.0 end 
   add bond 1NE2 3P
   add bond 2sg 3P
   add angle 2cb 2sg 3p
   add angle 1NE2 3P 2sg
   add angle 1NE2 3P 3O1P
   add angle 1NE2 3P 3O2P
   add angle 1NE2 3P 3O3P
   add angle 2sg   3P 3O1P 
   add angle 2sg   3P 3O2P
   add angle 2sg   3P 3O3P 
   add angle 1cd2 1ne2 3p
   add angle 1ce1 1ne2 3p
  end
end

evaluate ($ktran=500.0)
evaluate ($ktran2 = $ktran/2)
evaluate ($ktran25 = $ktran/2.5)

param
   bond PPP NB 500.0 3.3 
   bond PPP S  500.0 3.3 
   angle NB PPP S  $ktran 180.0
   angle NB PPP OP1 $ktran 90.0
   angle NB PPP OP2 $ktran 90.0
   angle NB PPP OP3 $ktran 90.0
   angle S PPP OP1 $ktran 90.0
   angle S PPP OP2 $ktran 90.0
   angle S PPP OP3 $ktran 90.0
   angle CV NB  PPP $ktran2 120.0
   angle CR NB  PPP $ktran2 120.0
   angle CT S PPP  $ktran2 97.0 
end

patch TP
  reference=1=(segid A and resid 76) reference=2=(segid D and resid 10) reference=3=(segid D and resid 200)
end

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