NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type

4451 1f7f cing 1-original 4 XPLOR/CNS dihedral angle
{Keep G amino groups in the plane of the base}
assign (residue 1 and name h22)(residue 1 and name n2)
    (residue 1 and name c2)(residue 1 and name n3) 10 0 5 2
assign (residue 2 and name h22)(residue 2 and name n2)
    (residue 2 and name c2)(residue 2 and name n3) 10 0 5 2
assign (residue 5 and name h22)(residue 5 and name n2)
    (residue 5 and name c2)(residue 5 and name n3) 10 0 5 2
assign (residue 9 and name h22)(residue 9 and name n2)
    (residue 9 and name c2)(residue 9 and name n3) 10 0 5 2
assign (residue 10 and name h22)(residue 10 and name n2)
    (residue 10 and name c2)(residue 10 and name n3) 10 0 5 2
assign (residue 16 and name h22)(residue 16 and name n2)
    (residue 16 and name c2)(residue 16 and name n3) 10 0 5 2
assign (residue 17 and name h22)(residue 17 and name n2)
    (residue 17 and name c2)(residue 17 and name n3) 10 0 5 2
assign (residue 21 and name h22)(residue 21 and name n2)
    (residue 21 and name c2)(residue 21 and name n3) 10 0 5 2
assign (residue 22 and name h22)(residue 22 and name n2)
    (residue 22 and name c2)(residue 22 and name n3) 10 0 5 2

{Keep C amino groups in the plane of the base}
assign (residue 7 and name h42)(residue 7 and name n4)
    (residue 7 and name c4)(residue 7 and name c5) 10 0 5 2
assign (residue 8 and name h42)(residue 8 and name n4)
    (residue 8 and name c4)(residue 8 and name c5) 10 0 5 2
assign (residue 12 and name h42)(residue 12 and name n4)
    (residue 12 and name c4)(residue 12 and name c5) 10 0 5 2
assign (residue 15 and name h42)(residue 15 and name n4)
    (residue 15 and name c4)(residue 15 and name c5) 10 0 5 2
assign (residue 19 and name h42)(residue 19 and name n4)
    (residue 19 and name c4)(residue 19 and name c5) 10 0 5 2
assign (residue 20 and name h42)(residue 20 and name n4)
    (residue 20 and name c4)(residue 20 and name c5) 10 0 5 2
assign (residue 23 and name h42)(residue 23 and name n4)
    (residue 23 and name c4)(residue 23 and name c5) 10 0 5 2
assign (residue 26 and name h42)(residue 26 and name n4)
    (residue 26 and name c4)(residue 26 and name c5) 10 0 5 2
assign (residue 27 and name h42)(residue 27 and name n4)
    (residue 27 and name c4)(residue 27 and name c5) 10 0 5 2

{Keep A amino groups in the plane of the base}
assign (residue 3 and name h62)(residue 3 and name n6)
    (residue 3 and name c6)(residue 3 and name c5) 10 0 5 2
assign (residue 4 and name h62)(residue 4 and name n6)
    (residue 4 and name c6)(residue 4 and name c5) 10 0 5 2
assign (residue 18 and name h62)(residue 18 and name n6)
    (residue 18 and name c6)(residue 18 and name c5) 10 0 5 2


 { ribose pucker constraints }

{Make some nucleotides c3'-endo based on 2JH1'H2''}
{modified to restrain v0, v1,v2, and v3 instead of delta}

assign (residue 1 and name c4')(residue 1 and name o4')
    (residue 1 and name c1')(residue 1 and name c2') 2 0 5 2
assign (residue 1 and name o4')(residue 1 and name c1')
    (residue 1 and name c2')(residue 1 and name c3') 2 -22 5 2
assign (residue 1 and name c1')(residue 1 and name c2')
    (residue 1 and name c3')(residue 1 and name c4') 2 36 5 2 
assign (residue 1 and name c2')(residue 1 and name c3')
    (residue 1 and name c4')(residue 1 and name o4') 2 -36 5 2 


assign (residue 2 and name c4')(residue 2 and name o4')
    (residue 2 and name c1')(residue 2 and name c2') 2 0 5 2
assign (residue 2 and name o4')(residue 2 and name c1')
    (residue 2 and name c2')(residue 2 and name c3') 2 -22 5 2
assign (residue 2 and name c1')(residue 2 and name c2')
    (residue 2 and name c3')(residue 2 and name c4') 2 36 5 2 
assign (residue 2 and name c2')(residue 2 and name c3')
    (residue 2 and name c4')(residue 2 and name o4') 2 -36 5 2 

assign (residue 3 and name c4')(residue 3 and name o4')
    (residue 3 and name c1')(residue 3 and name c2') 2 0 5 2
assign (residue 3 and name o4')(residue 3 and name c1')
    (residue 3 and name c2')(residue 3 and name c3') 2 -22 5 2
assign (residue 3 and name c1')(residue 3 and name c2')
    (residue 3 and name c3')(residue 3 and name c4') 2 36 5 2 
assign (residue 3 and name c2')(residue 3 and name c3')
    (residue 3 and name c4')(residue 3 and name o4') 2 -36 5 2 

assign (residue 4 and name c4')(residue 4 and name o4')
    (residue 4 and name c1')(residue 4 and name c2') 2 0 5 2
assign (residue 4 and name o4')(residue 4 and name c1')
    (residue 4 and name c2')(residue 4 and name c3') 2 -22 5 2
assign (residue 4 and name c1')(residue 4 and name c2')
    (residue 4 and name c3')(residue 4 and name c4') 2 36 5 2 
assign (residue 4 and name c2')(residue 4 and name c3')
    (residue 4 and name c4')(residue 4 and name o4') 2 -36 5 2 

assign (residue 7 and name c4')(residue 7 and name o4')
    (residue 7 and name c1')(residue 7 and name c2') 2 0 5 2
assign (residue 7 and name o4')(residue 7 and name c1')
    (residue 7 and name c2')(residue 7 and name c3') 2 -22 5 2
assign (residue 7 and name c1')(residue 7 and name c2')
    (residue 7 and name c3')(residue 7 and name c4') 2 36 5 2 
assign (residue 7 and name c2')(residue 7 and name c3')
    (residue 7 and name c4')(residue 7 and name o4') 2 -36 5 2 

assign (residue 8 and name c4')(residue 8 and name o4')
    (residue 8 and name c1')(residue 8 and name c2') 2 0 5 2
assign (residue 8 and name o4')(residue 8 and name c1')
    (residue 8 and name c2')(residue 8 and name c3') 2 -22 5 2
assign (residue 8 and name c1')(residue 8 and name c2')
    (residue 8 and name c3')(residue 8 and name c4') 2 36 5 2 
assign (residue 8 and name c2')(residue 8 and name c3')
    (residue 8 and name c4')(residue 8 and name o4') 2 -36 5 2 

assign (residue 9 and name c4')(residue 9 and name o4')
    (residue 9 and name c1')(residue 9 and name c2') 2 0 5 2
assign (residue 9 and name o4')(residue 9 and name c1')
    (residue 9 and name c2')(residue 9 and name c3') 2 -22 5 2
assign (residue 9 and name c1')(residue 9 and name c2')
    (residue 9 and name c3')(residue 9 and name c4') 2 36 5 2 
assign (residue 9 and name c2')(residue 9 and name c3')
    (residue 9 and name c4')(residue 9 and name o4') 2 -36 5 2 

assign (residue 10 and name c4')(residue 10 and name o4')
    (residue 10 and name c1')(residue 10 and name c2') 2 0 5 2
assign (residue 10 and name o4')(residue 10 and name c1')
    (residue 10 and name c2')(residue 10 and name c3') 2 -22 5 2
assign (residue 10 and name c1')(residue 10 and name c2')
    (residue 10 and name c3')(residue 10 and name c4') 2 36 5 2 
assign (residue 10 and name c2')(residue 10 and name c3')
    (residue 10 and name c4')(residue 10 and name o4') 2 -36 5 2 

assign (residue 11 and name c4')(residue 11 and name o4')
    (residue 11 and name c1')(residue 11 and name c2') 2 0 5 2
assign (residue 11 and name o4')(residue 11 and name c1')
    (residue 11 and name c2')(residue 11 and name c3') 2 -22 5 2
assign (residue 11 and name c1')(residue 11 and name c2')
    (residue 11 and name c3')(residue 11 and name c4') 2 36 5 2 
assign (residue 11 and name c2')(residue 11 and name c3')
    (residue 11 and name c4')(residue 11 and name o4') 2 -36 5 2 

assign (residue 12 and name c4')(residue 12 and name o4')
    (residue 12 and name c1')(residue 12 and name c2') 2 0 5 2
assign (residue 12 and name o4')(residue 12 and name c1')
    (residue 12 and name c2')(residue 12 and name c3') 2 -22 5 2
assign (residue 12 and name c1')(residue 12 and name c2')
    (residue 12 and name c3')(residue 12 and name c4') 2 36 5 2 
assign (residue 12 and name c2')(residue 12 and name c3')
    (residue 12 and name c4')(residue 12 and name o4') 2 -36 5 2 

assign (residue 13 and name c4')(residue 13 and name o4')
    (residue 13 and name c1')(residue 13 and name c2') 2 0 5 2
assign (residue 13 and name o4')(residue 13 and name c1')
    (residue 13 and name c2')(residue 13 and name c3') 2 -22 5 2
assign (residue 13 and name c1')(residue 13 and name c2')
    (residue 13 and name c3')(residue 13 and name c4') 2 36 5 2 
assign (residue 13 and name c2')(residue 13 and name c3')
    (residue 13 and name c4')(residue 13 and name o4') 2 -36 5 2 


assign (residue 16 and name c4')(residue 16 and name o4')
    (residue 16 and name c1')(residue 16 and name c2') 2 0 5 2
assign (residue 16 and name o4')(residue 16 and name c1')
    (residue 16 and name c2')(residue 16 and name c3') 2 -22 5 2
assign (residue 16 and name c1')(residue 16 and name c2')
    (residue 16 and name c3')(residue 16 and name c4') 2 36 5 2 
assign (residue 16 and name c2')(residue 16 and name c3')
    (residue 16 and name c4')(residue 16 and name o4') 2 -36 5 2

assign (residue 17 and name c4')(residue 17 and name o4')
    (residue 17 and name c1')(residue 17 and name c2') 2 0 5 2
assign (residue 17 and name o4')(residue 17 and name c1')
    (residue 17 and name c2')(residue 17 and name c3') 2 -22 5 2
assign (residue 17 and name c1')(residue 17 and name c2')
    (residue 17 and name c3')(residue 17 and name c4') 2 36 5 2 
assign (residue 17 and name c2')(residue 17 and name c3')
    (residue 17 and name c4')(residue 17 and name o4') 2 -36 5 2

assign (residue 18 and name c4')(residue 18 and name o4')
    (residue 18 and name c1')(residue 18 and name c2') 2 0 5 2
assign (residue 18 and name o4')(residue 18 and name c1')
    (residue 18 and name c2')(residue 18 and name c3') 2 -22 5 2
assign (residue 18 and name c1')(residue 18 and name c2')
    (residue 18 and name c3')(residue 18 and name c4') 2 36 5 2 
assign (residue 18 and name c2')(residue 18 and name c3')
    (residue 18 and name c4')(residue 18 and name o4') 2 -36 5 2

assign (residue 19 and name c4')(residue 19 and name o4')
    (residue 19 and name c1')(residue 19 and name c2') 2 0 5 2
assign (residue 19 and name o4')(residue 19 and name c1')
    (residue 19 and name c2')(residue 19 and name c3') 2 -22 5 2
assign (residue 19 and name c1')(residue 19 and name c2')
    (residue 19 and name c3')(residue 19 and name c4') 2 36 5 2 
assign (residue 19 and name c2')(residue 19 and name c3')
    (residue 19 and name c4')(residue 19 and name o4') 2 -36 5 2

assign (residue 20 and name c4')(residue 20 and name o4')
    (residue 20 and name c1')(residue 20 and name c2') 2 0 5 2
assign (residue 20 and name o4')(residue 20 and name c1')
    (residue 20 and name c2')(residue 20 and name c3') 2 -22 5 2
assign (residue 20 and name c1')(residue 20 and name c2')
    (residue 20 and name c3')(residue 20 and name c4') 2 36 5 2 
assign (residue 20 and name c2')(residue 20 and name c3')
    (residue 20 and name c4')(residue 20 and name o4') 2 -36 5 2

assign (residue 21 and name c4')(residue 21 and name o4')
    (residue 21 and name c1')(residue 21 and name c2') 2 0 5 2
assign (residue 21 and name o4')(residue 21 and name c1')
    (residue 21 and name c2')(residue 21 and name c3') 2 -22 5 2
assign (residue 21 and name c1')(residue 21 and name c2')
    (residue 21 and name c3')(residue 21 and name c4') 2 36 5 2 
assign (residue 21 and name c2')(residue 21 and name c3')
    (residue 21 and name c4')(residue 21 and name o4') 2 -36 5 2

assign (residue 22 and name c4')(residue 22 and name o4')
    (residue 22 and name c1')(residue 22 and name c2') 2 0 5 2
assign (residue 22 and name o4')(residue 22 and name c1')
    (residue 22 and name c2')(residue 22 and name c3') 2 -22 5 2
assign (residue 22 and name c1')(residue 22 and name c2')
    (residue 22 and name c3')(residue 22 and name c4') 2 36 5 2 
assign (residue 22 and name c2')(residue 22 and name c3')
    (residue 22 and name c4')(residue 22 and name o4') 2 -36 5 2

assign (residue 23 and name c4')(residue 23 and name o4')
    (residue 23 and name c1')(residue 23 and name c2') 2 0 5 2
assign (residue 23 and name o4')(residue 23 and name c1')
    (residue 23 and name c2')(residue 23 and name c3') 2 -22 5 2
assign (residue 23 and name c1')(residue 23 and name c2')
    (residue 23 and name c3')(residue 23 and name c4') 2 36 5 2 
assign (residue 23 and name c2')(residue 23 and name c3')
    (residue 23 and name c4')(residue 23 and name o4') 2 -36 5 2

assign (residue 24 and name c4')(residue 24 and name o4')
    (residue 24 and name c1')(residue 24 and name c2') 2 0 5 2
assign (residue 24 and name o4')(residue 24 and name c1')
    (residue 24 and name c2')(residue 24 and name c3') 2 -22 5 2
assign (residue 24 and name c1')(residue 24 and name c2')
    (residue 24 and name c3')(residue 24 and name c4') 2 36 5 2 
assign (residue 24 and name c2')(residue 24 and name c3')
    (residue 24 and name c4')(residue 24 and name o4') 2 -36 5 2

assign (residue 25 and name c4')(residue 25 and name o4')
    (residue 25 and name c1')(residue 25 and name c2') 2 0 5 2
assign (residue 25 and name o4')(residue 25 and name c1')
    (residue 25 and name c2')(residue 25 and name c3') 2 -22 5 2
assign (residue 25 and name c1')(residue 25 and name c2')
    (residue 25 and name c3')(residue 25 and name c4') 2 36 5 2 
assign (residue 25 and name c2')(residue 25 and name c3')
    (residue 25 and name c4')(residue 25 and name o4') 2 -36 5 2

assign (residue 26 and name c4')(residue 26 and name o4')
    (residue 26 and name c1')(residue 26 and name c2') 2 0 5 2
assign (residue 26 and name o4')(residue 26 and name c1')
    (residue 26 and name c2')(residue 26 and name c3') 2 -22 5 2
assign (residue 26 and name c1')(residue 26 and name c2')
    (residue 26 and name c3')(residue 26 and name c4') 2 36 5 2 
assign (residue 26 and name c2')(residue 26 and name c3')
    (residue 26 and name c4')(residue 26 and name o4') 2 -36 5 2

assign (residue 27 and name c4')(residue 27 and name o4')
    (residue 27 and name c1')(residue 27 and name c2') 2 0 5 2
assign (residue 27 and name o4')(residue 27 and name c1')
    (residue 27 and name c2')(residue 27 and name c3') 2 -22 5 2
assign (residue 27 and name c1')(residue 27 and name c2')
    (residue 27 and name c3')(residue 27 and name c4') 2 36 5 2 
assign (residue 27 and name c2')(residue 27 and name c3')
    (residue 27 and name c4')(residue 27 and name o4') 2 -36 5 2


{restrain some nucleotides to be c2'-endo or in between, based on 2JH1'H2''}

 {in between}
assign (residue 5 and name c4')(residue 5 and name o4')
    (residue 5 and name c1')(residue 5 and name c2') 2 -20 20 2
assign (residue 5 and name o4')(residue 5 and name c1')
    (residue 5 and name c2')(residue 5 and name c3') 2 15 25 2
assign (residue 5 and name c1')(residue 5 and name c2')
    (residue 5 and name c3')(residue 5 and name c4') 2 0 35 2 
assign (residue 5 and name c2')(residue 5 and name c3')
    (residue 5 and name c4')(residue 5 and name o4') 2 0 40 2

assign (residue 6 and name c4')(residue 6 and name o4')
    (residue 6 and name c1')(residue 6 and name c2') 2 -20 20 2
assign (residue 6 and name o4')(residue 6 and name c1')
    (residue 6 and name c2')(residue 6 and name c3') 2 15 25 2
assign (residue 6 and name c1')(residue 6 and name c2')
    (residue 6 and name c3')(residue 6 and name c4') 2 0 35 2 
assign (residue 6 and name c2')(residue 6 and name c3')
    (residue 6 and name c4')(residue 6 and name o4') 2 0 40 2

 {c2'-endo}
assign (residue 14 and name c4')(residue 14 and name o4')
    (residue 14 and name c1')(residue 14 and name c2') 2 -18 5 2
assign (residue 14 and name o4')(residue 14 and name c1')
    (residue 14 and name c2')(residue 14 and name c3') 2 34 5 2
assign (residue 14 and name c1')(residue 14 and name c2')
    (residue 14 and name c3')(residue 14 and name c4') 2 -37 5 2 
assign (residue 14 and name c2')(residue 14 and name c3')
    (residue 14 and name c4')(residue 14 and name o4') 2 26 5 2

assign (residue 15 and name c4')(residue 15 and name o4')
    (residue 15 and name c1')(residue 15 and name c2') 2 -18 5 2
assign (residue 15 and name o4')(residue 15 and name c1')
    (residue 15 and name c2')(residue 15 and name c3') 2 34 5 2
assign (residue 15 and name c1')(residue 15 and name c2')
    (residue 15 and name c3')(residue 15 and name c4') 2 -37 5 2 
assign (residue 15 and name c2')(residue 15 and name c3')
    (residue 15 and name c4')(residue 15 and name o4') 2 26 5 2


 { base chi angle constraints }

{restrain some nucleotides to keep purine bases anti}

assign (residue 1 and name o4')(residue 1 and name c1')
    (residue 1 and name n9)(residue 1 and name c4) 2 -110 70 2

assign (residue 2 and name o4')(residue 2 and name c1')
    (residue 2 and name n9)(residue 2 and name c4) 2 -110 70 2

assign (residue 3 and name o4')(residue 3 and name c1')
    (residue 3 and name n9)(residue 3 and name c4) 2 -110 70 2

assign (residue 4 and name o4')(residue 4 and name c1')
    (residue 4 and name n9)(residue 4 and name c4) 2 -110 70 2

 { G5: not sure about this one }
assign (residue 5 and name o4')(residue 5 and name c1')
    (residue 5 and name n9)(residue 5 and name c4) 2 -110 70 2

assign (residue 9 and name o4')(residue 9 and name c1')
    (residue 9 and name n9)(residue 9 and name c4) 2 -110 70 2

assign (residue 10 and name o4')(residue 10 and name c1')
    (residue 10 and name n9)(residue 10 and name c4) 2 -110 70 2

 { G16: syn! }

assign (residue 17 and name o4')(residue 17 and name c1')
    (residue 17 and name n9)(residue 17 and name c4) 2 -110 70 2

assign (residue 18 and name o4')(residue 18 and name c1')
    (residue 18 and name n9)(residue 18 and name c4) 2 -110 70 2

assign (residue 21 and name o4')(residue 21 and name c1')
    (residue 21 and name n9)(residue 21 and name c4) 2 -110 70 2

assign (residue 22 and name o4')(residue 22 and name c1')
    (residue 22 and name n9)(residue 22 and name c4) 2 -110 70 2


{restrain some nucleotides to keep pyrimidine bases anti}

assign (residue 7 and name o4')(residue 7 and name c1')
    (residue 7 and name n1)(residue 7 and name c2) 2 -110 70 2

assign (residue 8 and name o4')(residue 8 and name c1')
    (residue 8 and name n1)(residue 8 and name c2) 2 -110 70 2

assign (residue 11 and name o4')(residue 11 and name c1')
    (residue 11 and name n1)(residue 11 and name c2) 2 -110 70 2

assign (residue 12 and name o4')(residue 12 and name c1')
    (residue 12 and name n1)(residue 12 and name c2) 2 -110 70 2

assign (residue 13 and name o4')(residue 13 and name c1')
    (residue 13 and name n1)(residue 13 and name c2) 2 -110 70 2

 { loop nucleotides UC in U(UC)G not constrained }

assign (residue 19 and name o4')(residue 19 and name c1')
    (residue 19 and name n1)(residue 19 and name c2) 2 -110 70 2

assign (residue 20 and name o4')(residue 20 and name c1')
    (residue 20 and name n1)(residue 20 and name c2) 2 -110 70 2

assign (residue 23 and name o4')(residue 23 and name c1')
    (residue 23 and name n1)(residue 23 and name c2) 2 -110 70 2

assign (residue 24 and name o4')(residue 24 and name c1')
    (residue 24 and name n1)(residue 24 and name c2) 2 -110 70 2

assign (residue 25 and name o4')(residue 25 and name c1')
    (residue 25 and name n1)(residue 25 and name c2) 2 -110 70 2

assign (residue 26 and name o4')(residue 26 and name c1')
    (residue 26 and name n1)(residue 26 and name c2) 2 -110 70 2

assign (residue 27 and name o4')(residue 27 and name c1')
    (residue 27 and name n1)(residue 27 and name c2) 2 -110 70 2

 { constrain G16 to syn based on strong H8H1' cross peak }

assign (residue 16 and name o4')(residue 16 and name c1')
    (residue 16 and name n9)(residue 16 and name c4) 2 70 70 2


 { phosphate backbone torsion angle constraints }
 { these constraints were used only during the refinement stage }
 { torsions beta through epsilon are used in a first high temperature }
 { dynamics stage, torsions alpha and zeta are added in for a second }
 { high temperature dynamics stage and final cooling }

{backbone torsion angle beta}
{used in refinement only}

assign (residue 2 and name p)(residue 2 and name o5')
    (residue 2 and name c5')(residue 2 and name c4') 2 180 30 2
assign (residue 3 and name p)(residue 3 and name o5')
    (residue 3 and name c5')(residue 3 and name c4') 2 180 30 2
assign (residue 4 and name p)(residue 4 and name o5')
    (residue 4 and name c5')(residue 4 and name c4') 2 180 30 2

 { G5: perhaps not 100% A-form, not constrained to be safe }

 { U6,C7: 3JPH5'/H5'' observed, non-trans }
assign (residue 6 and name p)(residue 6 and name o5')
    (residue 6 and name c5')(residue 6 and name c4') 2 0 110 2
assign (residue 7 and name p)(residue 7 and name o5')
    (residue 7 and name c5')(residue 7 and name c4') 2 0 110 2
assign (residue 8 and name p)(residue 8 and name o5')
    (residue 8 and name c5')(residue 8 and name c4') 2 180 30 2
assign (residue 9 and name p)(residue 9 and name o5')
    (residue 9 and name c5')(residue 9 and name c4') 2 180 30 2
assign (residue 10 and name p)(residue 10 and name o5')
    (residue 10 and name c5')(residue 10 and name c4') 2 180 30 2
assign (residue 11 and name p)(residue 11 and name o5')
    (residue 11 and name c5')(residue 11 and name c4') 2 180 30 2

 { C12-G16: C(UUCG) tetraloop, not constrained }
 { weak 3JPH5'/H5'' for G16, 3JPH4' for C15; C13,U13 probably trans }

 { G17: strong 3JPH5'/H5'', non-trans }
assign (residue 17 and name p)(residue 17 and name o5')
    (residue 17 and name c5')(residue 17 and name c4') 2 0 110 2
assign (residue 18 and name p)(residue 18 and name o5')
    (residue 18 and name c5')(residue 18 and name c4') 2 180 30 2
assign (residue 19 and name p)(residue 19 and name o5')
    (residue 19 and name c5')(residue 19 and name c4') 2 180 30 2
assign (residue 20 and name p)(residue 20 and name o5')
    (residue 20 and name c5')(residue 20 and name c4') 2 180 30 2
assign (residue 21 and name p)(residue 21 and name o5')
    (residue 21 and name c5')(residue 21 and name c4') 2 180 30 2
assign (residue 22 and name p)(residue 22 and name o5')
    (residue 22 and name c5')(residue 22 and name c4') 2 180 30 2
assign (residue 23 and name p)(residue 23 and name o5')
    (residue 23 and name c5')(residue 23 and name c4') 2 180 30 2
assign (residue 24 and name p)(residue 24 and name o5')
    (residue 24 and name c5')(residue 24 and name c4') 2 180 30 2
assign (residue 25 and name p)(residue 25 and name o5')
    (residue 25 and name c5')(residue 25 and name c4') 2 180 30 2
assign (residue 26 and name p)(residue 26 and name o5')
    (residue 26 and name c5')(residue 26 and name c4') 2 180 30 2

{backbone torsion angle gamma}
{used in refinement only}

assign (residue 1 and name o5')(residue 1 and name c5')
    (residue 1 and name c4')(residue 1 and name c3') 2 55 30 2
assign (residue 2 and name o5')(residue 2 and name c5')
    (residue 2 and name c4')(residue 2 and name c3') 2 55 30 2
assign (residue 3 and name o5')(residue 3 and name c5')
    (residue 3 and name c4')(residue 3 and name c3') 2 55 30 2
assign (residue 4 and name o5')(residue 4 and name c5')
    (residue 4 and name c4')(residue 4 and name c3') 2 55 30 2

 { G5-C7: around bulge loop, not constrained }

assign (residue 8 and name o5')(residue 8 and name c5')
    (residue 8 and name c4')(residue 8 and name c3') 2 55 30 2
assign (residue 9 and name o5')(residue 9 and name c5')
    (residue 9 and name c4')(residue 9 and name c3') 2 55 30 2
assign (residue 10 and name o5')(residue 10 and name c5')
    (residue 10 and name c4')(residue 10 and name c3') 2 55 30 2
assign (residue 11 and name o5')(residue 11 and name c5')
    (residue 11 and name c4')(residue 11 and name c3') 2 55 30 2

 { C12-G16: C(UUCG) tetraloop, not constrained }

assign (residue 17 and name o5')(residue 17 and name c5')
    (residue 17 and name c4')(residue 17 and name c3') 2 55 30 2
assign (residue 18 and name o5')(residue 18 and name c5')
    (residue 18 and name c4')(residue 18 and name c3') 2 55 30 2
assign (residue 19 and name o5')(residue 19 and name c5')
    (residue 19 and name c4')(residue 19 and name c3') 2 55 30 2
assign (residue 20 and name o5')(residue 20 and name c5')
    (residue 20 and name c4')(residue 20 and name c3') 2 55 30 2
assign (residue 21 and name o5')(residue 21 and name c5')
    (residue 21 and name c4')(residue 21 and name c3') 2 55 30 2
assign (residue 22 and name o5')(residue 22 and name c5')
    (residue 22 and name c4')(residue 22 and name c3') 2 55 30 2
assign (residue 23 and name o5')(residue 23 and name c5')
    (residue 23 and name c4')(residue 23 and name c3') 2 55 30 2
assign (residue 24 and name o5')(residue 24 and name c5')
    (residue 24 and name c4')(residue 24 and name c3') 2 55 30 2
assign (residue 25 and name o5')(residue 25 and name c5')
    (residue 25 and name c4')(residue 25 and name c3') 2 55 30 2
assign (residue 26 and name o5')(residue 26 and name c5')
    (residue 26 and name c4')(residue 26 and name c3') 2 55 30 2

{backbone torsion angle epsilon}
{used in refinement only}

assign (residue 1 and name c4')(residue 1 and name c3')
    (residue 1 and name o3')(residue 2 and name p) 2 -155 30 2
assign (residue 2 and name c4')(residue 2 and name c3')
    (residue 2 and name o3')(residue 3 and name p) 2 -155 30 2
assign (residue 3 and name c4')(residue 3 and name c3')
    (residue 3 and name o3')(residue 4 and name p) 2 -155 30 2
assign (residue 4 and name c4')(residue 4 and name c3')
    (residue 4 and name o3')(residue 5 and name p) 2 -155 30 2

 { G5-C7: around bulge loop, not constrained }

assign (residue 8 and name c4')(residue 8 and name c3')
    (residue 8 and name o3')(residue 9 and name p) 2 -155 30 2
assign (residue 9 and name c4')(residue 9 and name c3')
    (residue 9 and name o3')(residue 10 and name p) 2 -155 30 2
assign (residue 10 and name c4')(residue 10 and name c3')
    (residue 10 and name o3')(residue 11 and name p) 2 -155 30 2
assign (residue 11 and name c4')(residue 11 and name c3')
    (residue 11 and name o3')(residue 12 and name p) 2 -155 30 2

 { C12-G16: C(UUCG) tetraloop, not constrained }

assign (residue 17 and name c4')(residue 17 and name c3')
    (residue 17 and name o3')(residue 18 and name p) 2 -155 30 2
assign (residue 18 and name c4')(residue 18 and name c3')
    (residue 18 and name o3')(residue 19 and name p) 2 -155 30 2
assign (residue 19 and name c4')(residue 19 and name c3')
    (residue 19 and name o3')(residue 20 and name p) 2 -155 30 2
assign (residue 20 and name c4')(residue 20 and name c3')
    (residue 20 and name o3')(residue 21 and name p) 2 -155 30 2
assign (residue 21 and name c4')(residue 21 and name c3')
    (residue 21 and name o3')(residue 22 and name p) 2 -155 30 2
assign (residue 22 and name c4')(residue 22 and name c3')
    (residue 22 and name o3')(residue 23 and name p) 2 -155 30 2
assign (residue 23 and name c4')(residue 23 and name c3')
    (residue 23 and name o3')(residue 24 and name p) 2 -155 30 2
assign (residue 24 and name c4')(residue 24 and name c3')
    (residue 24 and name o3')(residue 25 and name p) 2 -155 30 2
assign (residue 25 and name c4')(residue 25 and name c3')
    (residue 25 and name o3')(residue 26 and name p) 2 -155 30 2
assign (residue 26 and name c4')(residue 26 and name c3')
    (residue 26 and name o3')(residue 27 and name p) 2 -155 30 2

{backbone torsion angle alpha}
{used in refinement only}

assign (residue 1 and name o3')(residue 2 and name p)
    (residue 2 and name o5')(residue 2 and name c5') 2 -70 30 2
assign (residue 2 and name o3')(residue 3 and name p)
    (residue 3 and name o5')(residue 3 and name c5') 2 -70 30 2
assign (residue 3 and name o3')(residue 4 and name p)
    (residue 4 and name o5')(residue 4 and name c5') 2 -70 30 2

 { G5-C7: around bulge loop, not constrained }

assign (residue 7 and name o3')(residue 8 and name p)
    (residue 8 and name o5')(residue 8 and name c5') 2 -70 30 2
assign (residue 9 and name o3')(residue 10 and name p)
    (residue 10 and name o5')(residue 10 and name c5') 2 -70 30 2
assign (residue 10 and name o3')(residue 11 and name p)
    (residue 11 and name o5')(residue 11 and name c5') 2 -70 30 2
assign (residue 11 and name o3')(residue 12 and name p)
    (residue 12 and name o5')(residue 12 and name c5') 2 -70 30 2

 { UUCG: taken from paper Cheong }
assign (residue 12 and name o3')(residue 13 and name p)
    (residue 13 and name o5')(residue 13 and name c5') 2 -70 30 2
assign (residue 13 and name o3')(residue 14 and name p)
    (residue 14 and name o5')(residue 14 and name c5') 2 -70 30 2
 { don't constrain U14, C15, G16: strong 3JPH4'/H5'/H5'', irregular CS }
 { UUCG: end }

assign (residue 17 and name o3')(residue 18 and name p)
    (residue 18 and name o5')(residue 18 and name c5') 2 -70 30 2
assign (residue 18 and name o3')(residue 19 and name p)
    (residue 19 and name o5')(residue 19 and name c5') 2 -70 30 2
assign (residue 19 and name o3')(residue 20 and name p)
    (residue 20 and name o5')(residue 20 and name c5') 2 -70 30 2
assign (residue 20 and name o3')(residue 21 and name p)
    (residue 21 and name o5')(residue 21 and name c5') 2 -70 30 2
assign (residue 21 and name o3')(residue 22 and name p)
    (residue 22 and name o5')(residue 22 and name c5') 2 -70 30 2

 { G22-C23: continuous strand of bulge, not constrained }

assign (residue 23 and name o3')(residue 24 and name p)
    (residue 24 and name o5')(residue 24 and name c5') 2 -70 30 2
assign (residue 24 and name o3')(residue 25 and name p)
    (residue 25 and name o5')(residue 25 and name c5') 2 -70 30 2
assign (residue 25 and name o3')(residue 26 and name p)
    (residue 26 and name o5')(residue 26 and name c5') 2 -70 30 2

{backbone torsion angle zeta}
{used in refinement only}

assign (residue 1 and name c3')(residue 1 and name o3')
    (residue 2 and name p)(residue 2 and name o5') 2 -70 30 2
assign (residue 2 and name c3')(residue 2 and name o3')
    (residue 3 and name p)(residue 3 and name o5') 2 -70 30 2
assign (residue 3 and name c3')(residue 3 and name o3')
    (residue 4 and name p)(residue 4 and name o5') 2 -70 30 2
assign (residue 4 and name c3')(residue 4 and name o3')
    (residue 5 and name p)(residue 5 and name o5') 2 -70 30 2

 { U6-C7: around bulge, not constrained }

assign (residue 7 and name c3')(residue 7 and name o3')
    (residue 8 and name p)(residue 8 and name o5') 2 -70 30 2
assign (residue 8 and name c3')(residue 8 and name o3')
    (residue 9 and name p)(residue 9 and name o5') 2 -70 30 2
assign (residue 9 and name c3')(residue 9 and name o3')
    (residue 10 and name p)(residue 10 and name o5') 2 -70 30 2
assign (residue 10 and name c3')(residue 10 and name o3')
    (residue 11 and name p)(residue 11 and name o5') 2 -70 30 2
assign (residue 11 and name c3')(residue 11 and name o3')
    (residue 12 and name p)(residue 12 and name o5') 2 -70 30 2

 { UUCG: taken from paper Cheong }
assign (residue 12 and name c3')(residue 12 and name o3')
    (residue 13 and name p)(residue 13 and name o5') 2 -70 30 2
assign (residue 13 and name c3')(residue 13 and name o3')
    (residue 14 and name p)(residue 14 and name o5') 2 -70 30 2
 { don't constrain U14, C15: strong 3JPH4'/H5'/H5'', irregular CS }
 { UUCG: end }

 { don't constrain this either; funny shift and strong 3JP/H5'/H5''}
{assign (residue 16 and name c3')(residue 16 and name o3')
    (residue 17 and name p)(residue 17 and name o5') 2 -70 30 2}

assign (residue 17 and name c3')(residue 17 and name o3')
    (residue 18 and name p)(residue 18 and name o5') 2 -70 30 2
assign (residue 18 and name c3')(residue 18 and name o3')
    (residue 19 and name p)(residue 19 and name o5') 2 -70 30 2
assign (residue 19 and name c3')(residue 19 and name o3')
    (residue 20 and name p)(residue 20 and name o5') 2 -70 30 2
assign (residue 20 and name c3')(residue 20 and name o3')
    (residue 21 and name p)(residue 21 and name o5') 2 -70 30 2
assign (residue 21 and name c3')(residue 21 and name o3')
    (residue 22 and name p)(residue 22 and name o5') 2 -70 30 2

 { G22-C23: continuous strand of bulge, not constrained }

assign (residue 23 and name c3')(residue 23 and name o3')
    (residue 24 and name p)(residue 24 and name o5') 2 -70 30 2
assign (residue 24 and name c3')(residue 24 and name o3')
    (residue 25 and name p)(residue 25 and name o5') 2 -70 30 2
assign (residue 25 and name c3')(residue 25 and name o3')
    (residue 26 and name p)(residue 26 and name o5') 2 -70 30 2
assign (residue 26 and name c3')(residue 26 and name o3')
    (residue 27 and name p)(residue 27 and name o5') 2 -70 30 2
Please acknowledge these references in publications where the data from this site have been utilized.
Contact the webmaster for help, if required. Saturday, May 18, 2024 2:50:34 AM GMT (wattos1)
image	mrblock_id	pdb_id	cing	stage	position	program	type
	4451	1f7f	cing	1-original	4	XPLOR/CNS	dihedral angle