NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type
12454 1szy cing 1-original 11 XPLOR/CNS comment


 X-PLOR> 
X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.083
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.449
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.115
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.422
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.051
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.095
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 ========================================
 A    11   ADE  C3' 
 A    11   ADE  O3' 
 A    12   URI  P   
 A    12   URI  O5' 
 Dihedral=  -32.957  Energy=    0.020 C=    1.000 Equil=  -71.000 Delta=   -8.043
 Range=  30.000 Exponent=  2
 ========================================
 A    11   ADE  O4' 
 A    11   ADE  C1' 
 A    11   ADE  N9  
 A    11   ADE  C4  
 Dihedral= -122.877  Energy=    0.008 C=    1.000 Equil= -158.000 Delta=   -5.123
 Range=  30.000 Exponent=  2
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     2
 RMS deviation=   0.734
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.048
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.573
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.295
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.100
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.089
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.284
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.143
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.218
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.342
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.053
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.080
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.105
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.059
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.163
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.129
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.068
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.069
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.150
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.195
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.077
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.176
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 ========================================
 A    1    GUA  O4' 
 A    1    GUA  C1' 
 A    1    GUA  N9  
 A    1    GUA  C4  
 Dihedral=  167.133  Energy=    0.120 C=    1.000 Equil= -158.000 Delta=   19.867
 Range=  15.000 Exponent=  2
 ========================================
 A    2    GUA  C4' 
 A    2    GUA  C3' 
 A    2    GUA  O3' 
 A    3    CYT  P   
 Dihedral= -178.167  Energy=    0.031 C=    1.000 Equil= -153.000 Delta=   10.167
 Range=  15.000 Exponent=  2
 ========================================
 A    2    GUA  O4' 
 A    2    GUA  C1' 
 A    2    GUA  N9  
 A    2    GUA  C4  
 Dihedral= -179.338  Energy=    0.012 C=    1.000 Equil= -158.000 Delta=    6.338
 Range=  15.000 Exponent=  2
 ========================================
 A    3    CYT  P   
 A    3    CYT  O5' 
 A    3    CYT  C5' 
 A    3    CYT  C4' 
 Dihedral=  154.852  Energy=    0.020 C=    1.000 Equil=  178.000 Delta=    8.148
 Range=  15.000 Exponent=  2
 ========================================
 A    3    CYT  C4' 
 A    3    CYT  C3' 
 A    3    CYT  O3' 
 A    4    ADE  P   
 Dihedral= -175.965  Energy=    0.019 C=    1.000 Equil= -153.000 Delta=    7.965
 Range=  15.000 Exponent=  2
 ========================================
 A    21   CYT  O4' 
 A    21   CYT  C1' 
 A    21   CYT  N1  
 A    21   CYT  C2  
 Dihedral= -132.513  Energy=    0.033 C=    1.000 Equil= -158.000 Delta=  -10.487
 Range=  15.000 Exponent=  2
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     6
 RMS deviation=   2.044
 X-PLOR>print threshold=5 cdih 
 Total number of dihedral angle restraints=   203
  overall scale =  800.0000
 Number of dihedral angle restraints=  203
 Number of violations greater than    5.000:     0
 RMS deviation=   0.437
X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    12   URI  H4' 
 set-j-atoms
          A    13   ADE  H8  
 R=   2.737 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.263  E(NOE)=   6.942
 ========================================
 set-i-atoms
          A    12   URI  H1' 
 set-j-atoms
          A    13   ADE  H8  
 R=   5.310 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.310  E(NOE)=   9.634

 NOEPRI: RMS diff. =   0.023,  #(violat.> 0.2)=     2 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    9    URI  H2' 
 set-j-atoms
          A    11   ADE  H8  
 R=   4.274 NOE= 3.00 (- 1.00/+ 1.00) Delta=  -0.274  E(NOE)=   7.495
 ========================================
 set-i-atoms
          A    10   CYT  H6  
 set-j-atoms
          A    11   ADE  H8  
 R=   2.739 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.261  E(NOE)=   6.807
 ========================================
 set-i-atoms
          A    10   CYT  H2' 
 set-j-atoms
          A    11   ADE  H8  
 R=   3.252 NOE= 2.40 (- 0.60/+ 0.60) Delta=  -0.252  E(NOE)=   6.341
 ========================================
 set-i-atoms
          A    10   CYT  H3' 
 set-j-atoms
          A    11   ADE  H8  
 R=   3.386 NOE= 2.40 (- 0.60/+ 0.60) Delta=  -0.386  E(NOE)=  14.921
 ========================================
 set-i-atoms
          A    12   URI  H2' 
 set-j-atoms
          A    13   ADE  H8  
 R=   2.779 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.221  E(NOE)=   4.879
 ========================================
 set-i-atoms
          A    12   URI  H2' 
 set-j-atoms
          A    13   ADE  H1' 
 R=   5.306 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.306  E(NOE)=   9.339
 ========================================
 set-i-atoms
          A    13   ADE  H3' 
 set-j-atoms
          A    14   ADE  H8  
 R=   3.224 NOE= 2.40 (- 0.60/+ 0.60) Delta=  -0.224  E(NOE)=   4.999

 NOEPRI: RMS diff. =   0.031,  #(violat.> 0.2)=     7 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 NOEPRI: RMS diff. =   0.018,  #(violat.> 0.2)=     0 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    9    URI  H2' 
 set-j-atoms
          A    11   ADE  H8  
 R=   4.359 NOE= 3.00 (- 1.00/+ 1.00) Delta=  -0.359  E(NOE)=  12.910
 ========================================
 set-i-atoms
          A    10   CYT  H1' 
 set-j-atoms
          A    11   ADE  H8  
 R=   2.423 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.577  E(NOE)=  33.299
 ========================================
 set-i-atoms
          A    10   CYT  H2' 
 set-j-atoms
          A    11   ADE  H8  
 R=   3.326 NOE= 2.40 (- 0.60/+ 0.60) Delta=  -0.326  E(NOE)=  10.624
 ========================================
 set-i-atoms
          A    10   CYT  H3' 
 set-j-atoms
          A    11   ADE  H8  
 R=   3.882 NOE= 2.40 (- 0.60/+ 0.60) Delta=  -0.882  E(NOE)=  77.747
 ========================================
 set-i-atoms
          A    10   CYT  H4' 
 set-j-atoms
          A    11   ADE  H8  
 R=   2.293 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.707  E(NOE)=  50.038

 NOEPRI: RMS diff. =   0.049,  #(violat.> 0.2)=     5 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 NOEPRI: RMS diff. =   0.018,  #(violat.> 0.2)=     0 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    12   URI  H2' 
 set-j-atoms
          A    13   ADE  H8  
 R=   2.668 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.332  E(NOE)=  11.043
 ========================================
 set-i-atoms
          A    12   URI  H2' 
 set-j-atoms
          A    13   ADE  H1' 
 R=   5.309 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.309  E(NOE)=   9.568
 ========================================
 set-i-atoms
          A    12   URI  H6  
 set-j-atoms
          A    13   ADE  H8  
 R=   5.222 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.222  E(NOE)=   4.929

 NOEPRI: RMS diff. =   0.025,  #(violat.> 0.2)=     3 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    10   CYT  H1' 
 set-j-atoms
          A    11   ADE  H8  
 R=   5.652 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.652  E(NOE)=  42.469
 ========================================
 set-i-atoms
          A    10   CYT  H4' 
 set-j-atoms
          A    11   ADE  H8  
 R=   5.445 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.445  E(NOE)=  19.770
 ========================================
 set-i-atoms
          A    11   ADE  H2' 
 set-j-atoms
          A    12   URI  H6  
 R=   4.557 NOE= 3.00 (- 1.00/+ 1.00) Delta=  -0.557  E(NOE)=  31.038
 ========================================
 set-i-atoms
          A    12   URI  H1' 
 set-j-atoms
          A    12   URI  H4' 
 R=   2.738 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.262  E(NOE)=   6.888
 ========================================
 set-i-atoms
          A    12   URI  H6  
 set-j-atoms
          A    13   ADE  H8  
 R=   5.222 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.222  E(NOE)=   4.912

 NOEPRI: RMS diff. =   0.041,  #(violat.> 0.2)=     5 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 NOEPRI: RMS diff. =   0.018,  #(violat.> 0.2)=     0 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    9    URI  H2' 
 set-j-atoms
          A    11   ADE  H8  
 R=   4.472 NOE= 3.00 (- 1.00/+ 1.00) Delta=  -0.472  E(NOE)=  22.246
 ========================================
 set-i-atoms
          A    10   CYT  H6  
 set-j-atoms
          A    10   CYT  H3' 
 R=   4.239 NOE= 3.00 (- 1.00/+ 1.00) Delta=  -0.239  E(NOE)=   5.696
 ========================================
 set-i-atoms
          A    10   CYT  H1' 
 set-j-atoms
          A    11   ADE  H8  
 R=   5.446 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.446  E(NOE)=  19.863
 ========================================
 set-i-atoms
          A    11   ADE  H8  
 set-j-atoms
          A    12   URI  H6  
 R=   5.357 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.357  E(NOE)=  12.754
 ========================================
 set-i-atoms
          A    12   URI  H2' 
 set-j-atoms
          A    13   ADE  H1' 
 R=   5.318 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.318  E(NOE)=  10.120
 ========================================
 set-i-atoms
          A    12   URI  H6  
 set-j-atoms
          A    13   ADE  H8  
 R=   5.492 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.492  E(NOE)=  24.247

 NOEPRI: RMS diff. =   0.039,  #(violat.> 0.2)=     6 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    9    URI  H1' 
 set-j-atoms
          A    10   CYT  H2' 
 R=   5.326 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.326  E(NOE)=  10.611
 ========================================
 set-i-atoms
          A    9    URI  H2' 
 set-j-atoms
          A    11   ADE  H8  
 R=   4.248 NOE= 3.00 (- 1.00/+ 1.00) Delta=  -0.248  E(NOE)=   6.132
 ========================================
 set-i-atoms
          A    10   CYT  H6  
 set-j-atoms
          A    11   ADE  H8  
 R=   2.733 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.267  E(NOE)=   7.131
 ========================================
 set-i-atoms
          A    10   CYT  H3' 
 set-j-atoms
          A    11   ADE  H8  
 R=   3.617 NOE= 2.40 (- 0.60/+ 0.60) Delta=  -0.617  E(NOE)=  38.099
 ========================================
 set-i-atoms
          A    11   ADE  H8  
 set-j-atoms
          A    11   ADE  H3' 
 R=   3.313 NOE= 2.40 (- 0.60/+ 0.60) Delta=  -0.313  E(NOE)=   9.801
 ========================================
 set-i-atoms
          A    12   URI  H6  
 set-j-atoms
          A    12   URI  H3' 
 R=   4.320 NOE= 3.00 (- 1.00/+ 1.00) Delta=  -0.320  E(NOE)=  10.257
 ========================================
 set-i-atoms
          A    12   URI  H1' 
 set-j-atoms
          A    13   ADE  H8  
 R=   5.259 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.259  E(NOE)=   6.715

 NOEPRI: RMS diff. =   0.038,  #(violat.> 0.2)=     7 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 NOEPRI: RMS diff. =   0.018,  #(violat.> 0.2)=     0 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    12   URI  H4' 
 set-j-atoms
          A    13   ADE  H8  
 R=   2.749 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.251  E(NOE)=   6.294
 ========================================
 set-i-atoms
          A    12   URI  H1' 
 set-j-atoms
          A    13   ADE  H8  
 R=   5.316 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.316  E(NOE)=   9.968

 NOEPRI: RMS diff. =   0.023,  #(violat.> 0.2)=     2 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    9    URI  H1' 
 set-j-atoms
          A    10   CYT  H2' 
 R=   5.209 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.209  E(NOE)=   4.387
 ========================================
 set-i-atoms
          A    9    URI  H2' 
 set-j-atoms
          A    11   ADE  H8  
 R=   4.250 NOE= 3.00 (- 1.00/+ 1.00) Delta=  -0.250  E(NOE)=   6.245
 ========================================
 set-i-atoms
          A    10   CYT  H3' 
 set-j-atoms
          A    11   ADE  H8  
 R=   3.324 NOE= 2.40 (- 0.60/+ 0.60) Delta=  -0.324  E(NOE)=  10.482
 ========================================
 set-i-atoms
          A    10   CYT  H4' 
 set-j-atoms
          A    11   ADE  H8  
 R=   2.790 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.210  E(NOE)=   4.408
 ========================================
 set-i-atoms
          A    11   ADE  H2  
 set-j-atoms
          A    12   URI  H1' 
 R=   5.451 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.451  E(NOE)=  20.298
 ========================================
 set-i-atoms
          A    11   ADE  H8  
 set-j-atoms
          A    12   URI  H6  
 R=   5.493 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.493  E(NOE)=  24.291
 ========================================
 set-i-atoms
          A    12   URI  H2' 
 set-j-atoms
          A    13   ADE  H8  
 R=   2.679 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.321  E(NOE)=  10.297
 ========================================
 set-i-atoms
          A    12   URI  H3' 
 set-j-atoms
          A    13   ADE  H8  
 R=   3.437 NOE= 2.40 (- 0.60/+ 0.60) Delta=  -0.437  E(NOE)=  19.067
 ========================================
 set-i-atoms
          A    14   ADE  H3' 
 set-j-atoms
          A    15   CYT  H1' 
 R=   5.206 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.206  E(NOE)=   4.263
 ========================================
 set-i-atoms
          A    11   ADE  H1' 
 set-j-atoms
          A    12   URI  H6  
 R=   2.675 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.325  E(NOE)=  10.564

 NOEPRI: RMS diff. =   0.040,  #(violat.> 0.2)=    10 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    12   URI  H2' 
 set-j-atoms
          A    13   ADE  H8  
 R=   2.690 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.310  E(NOE)=   9.637
 ========================================
 set-i-atoms
          A    12   URI  H2' 
 set-j-atoms
          A    13   ADE  H1' 
 R=   5.375 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.375  E(NOE)=  14.072
 ========================================
 set-i-atoms
          A    12   URI  H6  
 set-j-atoms
          A    13   ADE  H8  
 R=   5.213 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.213  E(NOE)=   4.534

 NOEPRI: RMS diff. =   0.026,  #(violat.> 0.2)=     3 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    11   ADE  H8  
 set-j-atoms
          A    12   URI  H6  
 R=   5.339 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.339  E(NOE)=  11.487
 ========================================
 set-i-atoms
          A    12   URI  H4' 
 set-j-atoms
          A    13   ADE  H8  
 R=   2.762 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.238  E(NOE)=   5.641
 ========================================
 set-i-atoms
          A    12   URI  H6  
 set-j-atoms
          A    13   ADE  H8  
 R=   5.331 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.331  E(NOE)=  10.960

 NOEPRI: RMS diff. =   0.027,  #(violat.> 0.2)=     3 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    9    URI  H6  
 set-j-atoms
          A    9    URI  H3' 
 R=   2.797 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.203  E(NOE)=   4.105
 ========================================
 set-i-atoms
          A    9    URI  H1' 
 set-j-atoms
          A    10   CYT  H2' 
 R=   5.472 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.472  E(NOE)=  22.306
 ========================================
 set-i-atoms
          A    9    URI  H2' 
 set-j-atoms
          A    11   ADE  H8  
 R=   4.334 NOE= 3.00 (- 1.00/+ 1.00) Delta=  -0.334  E(NOE)=  11.124
 ========================================
 set-i-atoms
          A    10   CYT  H3' 
 set-j-atoms
          A    11   ADE  H8  
 R=   3.485 NOE= 2.40 (- 0.60/+ 0.60) Delta=  -0.485  E(NOE)=  23.564
 ========================================
 set-i-atoms
          A    10   CYT  H4' 
 set-j-atoms
          A    11   ADE  H8  
 R=   2.569 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.431  E(NOE)=  18.598

 NOEPRI: RMS diff. =   0.036,  #(violat.> 0.2)=     5 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 NOEPRI: RMS diff. =   0.019,  #(violat.> 0.2)=     0 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 NOEPRI: RMS diff. =   0.018,  #(violat.> 0.2)=     0 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 NOEPRI: RMS diff. =   0.019,  #(violat.> 0.2)=     0 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 NOEPRI: RMS diff. =   0.019,  #(violat.> 0.2)=     0 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    12   URI  H2' 
 set-j-atoms
          A    13   ADE  H1' 
 R=   5.307 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.307  E(NOE)=   9.398

 NOEPRI: RMS diff. =   0.023,  #(violat.> 0.2)=     1 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 NOEPRI: RMS diff. =   0.018,  #(violat.> 0.2)=     0 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 NOEPRI: RMS diff. =   0.018,  #(violat.> 0.2)=     0 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 NOEPRI: RMS diff. =   0.018,  #(violat.> 0.2)=     0 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    11   ADE  H8  
 set-j-atoms
          A    12   URI  H6  
 R=   5.276 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.276  E(NOE)=   7.598

 NOEPRI: RMS diff. =   0.020,  #(violat.> 0.2)=     1 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    12   URI  H4' 
 set-j-atoms
          A    13   ADE  H8  
 R=   2.799 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.201  E(NOE)=   4.054
 ========================================
 set-i-atoms
          A    12   URI  H6  
 set-j-atoms
          A    13   ADE  H8  
 R=   5.464 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.464  E(NOE)=  21.488

 NOEPRI: RMS diff. =   0.026,  #(violat.> 0.2)=     2 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 NOEPRI: RMS diff. =   0.017,  #(violat.> 0.2)=     0 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    11   ADE  H8  
 set-j-atoms
          A    12   URI  H6  
 R=   5.318 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.318  E(NOE)=  10.096

 NOEPRI: RMS diff. =   0.024,  #(violat.> 0.2)=     1 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    1    GUA  H1' 
 set-j-atoms
          A    1    GUA  H3' 
 R=   3.544 NOE= 3.86 (- 0.10/+ 0.10) Delta=   0.213  E(NOE)=   4.518
 ========================================
 set-i-atoms
          A    1    GUA  H1' 
 set-j-atoms
          A    1    GUA  H21 
 R=   6.100 NOE= 4.77 (- 0.10/+ 0.10) Delta=  -1.226  E(NOE)= 150.226
 ========================================
 set-i-atoms
          A    1    GUA  H1' 
 set-j-atoms
          A    1    GUA  H8  
 R=   3.346 NOE= 3.73 (- 0.10/+ 0.10) Delta=   0.281  E(NOE)=   7.870
 ========================================
 set-i-atoms
          A    1    GUA  H1' 
 set-j-atoms
          A    2    GUA  H8  
 R=   2.886 NOE= 4.32 (- 0.10/+ 0.10) Delta=   1.333  E(NOE)= 177.820
 ========================================
 set-i-atoms
          A    1    GUA  H2' 
 set-j-atoms
          A    1    GUA  H21 
 R=   4.011 NOE= 4.70 (- 0.10/+ 0.10) Delta=   0.591  E(NOE)=  34.965
 ========================================
 set-i-atoms
          A    1    GUA  H2' 
 set-j-atoms
          A    1    GUA  H8  
 R=   4.450 NOE= 4.15 (- 0.10/+ 0.10) Delta=  -0.201  E(NOE)=   4.035
 ========================================
 set-i-atoms
          A    1    GUA  H2' 
 set-j-atoms
          A    2    GUA  H1' 
 R=   4.642 NOE= 4.19 (- 0.10/+ 0.10) Delta=  -0.349  E(NOE)=  12.189
 ========================================
 set-i-atoms
          A    1    GUA  H2' 
 set-j-atoms
          A    2    GUA  H3' 
 R=   3.826 NOE= 4.26 (- 0.10/+ 0.10) Delta=   0.337  E(NOE)=  11.384
 ========================================
 set-i-atoms
          A    1    GUA  H2' 
 set-j-atoms
          A    2    GUA  H5' 
 R=   2.590 NOE= 2.89 (- 0.10/+ 0.10) Delta=   0.200  E(NOE)=   4.007
 ========================================
 set-i-atoms
          A    1    GUA  H2' 
 set-j-atoms
          A    2    GUA  H5''
 R=   3.803 NOE= 4.27 (- 0.10/+ 0.10) Delta=   0.365  E(NOE)=  13.293
 ========================================
 set-i-atoms
          A    1    GUA  H3' 
 set-j-atoms
          A    2    GUA  H8  
 R=   3.896 NOE= 3.02 (- 0.10/+ 0.10) Delta=  -0.772  E(NOE)=  59.523
 ========================================
 set-i-atoms
          A    1    GUA  H21 
 set-j-atoms
          A    2    GUA  H1' 
 R=   3.797 NOE= 3.25 (- 0.10/+ 0.10) Delta=  -0.442  E(NOE)=  19.519
 ========================================
 set-i-atoms
          A    1    GUA  H21 
 set-j-atoms
          A    2    GUA  H8  
 R=   3.388 NOE= 4.88 (- 0.10/+ 0.10) Delta=   1.388  E(NOE)= 192.641
 ========================================
 set-i-atoms
          A    1    GUA  H22 
 set-j-atoms
          A    2    GUA  H1' 
 R=   4.513 NOE= 4.21 (- 0.10/+ 0.10) Delta=  -0.208  E(NOE)=   4.328
 ========================================
 set-i-atoms
          A    1    GUA  H22 
 set-j-atoms
          A    2    GUA  H1  
 R=   5.138 NOE= 4.79 (- 0.10/+ 0.10) Delta=  -0.248  E(NOE)=   6.139
 ========================================
 set-i-atoms
          A    1    GUA  H22 
 set-j-atoms
          A    21   CYT  H1' 
 R=   3.405 NOE= 4.32 (- 0.10/+ 0.10) Delta=   0.812  E(NOE)=  66.009
 ========================================
 set-i-atoms
          A    1    GUA  H22 
 set-j-atoms
          A    21   CYT  H2' 
 R=   5.596 NOE= 4.67 (- 0.10/+ 0.10) Delta=  -0.829  E(NOE)=  68.735
 ========================================
 set-i-atoms
          A    1    GUA  H1  
 set-j-atoms
          A    20   CYT  H42 
 R=   5.057 NOE= 4.75 (- 0.10/+ 0.10) Delta=  -0.209  E(NOE)=   4.355
 ========================================
 set-i-atoms
          A    2    GUA  H1' 
 set-j-atoms
          A    2    GUA  H21 
 R=   5.319 NOE= 4.78 (- 0.10/+ 0.10) Delta=  -0.444  E(NOE)=  19.711
 ========================================
 set-i-atoms
          A    2    GUA  H1' 
 set-j-atoms
          A    2    GUA  H8  
 R=   3.395 NOE= 3.73 (- 0.10/+ 0.10) Delta=   0.232  E(NOE)=   5.380
 ========================================
 set-i-atoms
          A    2    GUA  H1' 
 set-j-atoms
          A    3    CYT  H6  
 R=   3.732 NOE= 4.30 (- 0.10/+ 0.10) Delta=   0.466  E(NOE)=  21.753
 ========================================
 set-i-atoms
          A    2    GUA  H2' 
 set-j-atoms
          A    2    GUA  H21 
 R=   4.295 NOE= 4.70 (- 0.10/+ 0.10) Delta=   0.307  E(NOE)=   9.404
 ========================================
 set-i-atoms
          A    2    GUA  H2' 
 set-j-atoms
          A    3    CYT  H1' 
 R=   3.446 NOE= 4.19 (- 0.10/+ 0.10) Delta=   0.646  E(NOE)=  41.732
 ========================================
 set-i-atoms
          A    2    GUA  H2' 
 set-j-atoms
          A    3    CYT  H3' 
 R=   3.924 NOE= 4.26 (- 0.10/+ 0.10) Delta=   0.239  E(NOE)=   5.704
 ========================================
 set-i-atoms
          A    2    GUA  H2' 
 set-j-atoms
          A    3    CYT  H4' 
 R=   4.004 NOE= 4.44 (- 0.10/+ 0.10) Delta=   0.338  E(NOE)=  11.393
 ========================================
 set-i-atoms
          A    2    GUA  H2' 
 set-j-atoms
          A    3    CYT  H5''
 R=   3.742 NOE= 4.27 (- 0.10/+ 0.10) Delta=   0.426  E(NOE)=  18.153
 ========================================
 set-i-atoms
          A    2    GUA  H3' 
 set-j-atoms
          A    2    GUA  H8  
 R=   3.633 NOE= 3.20 (- 0.10/+ 0.10) Delta=  -0.337  E(NOE)=  11.390
 ========================================
 set-i-atoms
          A    2    GUA  H3' 
 set-j-atoms
          A    3    CYT  H5' 
 R=   4.339 NOE= 3.96 (- 0.10/+ 0.10) Delta=  -0.281  E(NOE)=   7.880
 ========================================
 set-i-atoms
          A    2    GUA  H3' 
 set-j-atoms
          A    3    CYT  H5''
 R=   5.278 NOE= 4.91 (- 0.10/+ 0.10) Delta=  -0.270  E(NOE)=   7.267
 ========================================
 set-i-atoms
          A    2    GUA  H3' 
 set-j-atoms
          A    3    CYT  H5  
 R=   3.821 NOE= 3.31 (- 0.10/+ 0.10) Delta=  -0.407  E(NOE)=  16.550
 ========================================
 set-i-atoms
          A    2    GUA  H5''
 set-j-atoms
          A    2    GUA  H8  
 R=   4.853 NOE= 4.37 (- 0.10/+ 0.10) Delta=  -0.385  E(NOE)=  14.795
 ========================================
 set-i-atoms
          A    2    GUA  H21 
 set-j-atoms
          A    3    CYT  H1' 
 R=   3.921 NOE= 3.25 (- 0.10/+ 0.10) Delta=  -0.566  E(NOE)=  32.085
 ========================================
 set-i-atoms
          A    2    GUA  H21 
 set-j-atoms
          A    3    CYT  H6  
 R=   3.278 NOE= 4.83 (- 0.10/+ 0.10) Delta=   1.448  E(NOE)= 209.657
 ========================================
 set-i-atoms
          A    2    GUA  H21 
 set-j-atoms
          A    19   GUA  H22 
 R=   5.095 NOE= 4.57 (- 0.10/+ 0.10) Delta=  -0.424  E(NOE)=  17.951
 ========================================
 set-i-atoms
          A    2    GUA  H21 
 set-j-atoms
          A    21   CYT  H1' 
 R=   5.027 NOE= 4.49 (- 0.10/+ 0.10) Delta=  -0.434  E(NOE)=  18.814
 ========================================
 set-i-atoms
          A    2    GUA  H22 
 set-j-atoms
          A    3    CYT  H1' 
 R=   4.789 NOE= 4.21 (- 0.10/+ 0.10) Delta=  -0.484  E(NOE)=  23.438
 ========================================
 set-i-atoms
          A    2    GUA  H22 
 set-j-atoms
          A    19   GUA  H21 
 R=   5.222 NOE= 4.57 (- 0.10/+ 0.10) Delta=  -0.551  E(NOE)=  30.332
 ========================================
 set-i-atoms
          A    2    GUA  H22 
 set-j-atoms
          A    19   GUA  H22 
 R=   4.175 NOE= 3.56 (- 0.10/+ 0.10) Delta=  -0.510  E(NOE)=  26.012
 ========================================
 set-i-atoms
          A    2    GUA  H22 
 set-j-atoms
          A    19   GUA  H1  
 R=   4.515 NOE= 4.14 (- 0.10/+ 0.10) Delta=  -0.278  E(NOE)=   7.746
 ========================================
 set-i-atoms
          A    2    GUA  H22 
 set-j-atoms
          A    20   CYT  H1' 
 R=   5.027 NOE= 4.32 (- 0.10/+ 0.10) Delta=  -0.610  E(NOE)=  37.255
 ========================================
 set-i-atoms
          A    2    GUA  H22 
 set-j-atoms
          A    20   CYT  H2' 
 R=   5.331 NOE= 4.67 (- 0.10/+ 0.10) Delta=  -0.565  E(NOE)=  31.929
 ========================================
 set-i-atoms
          A    2    GUA  H22 
 set-j-atoms
          A    21   CYT  H1' 
 R=   4.701 NOE= 4.37 (- 0.10/+ 0.10) Delta=  -0.227  E(NOE)=   5.134
 ========================================
 set-i-atoms
          A    2    GUA  H22 
 set-j-atoms
          A    21   CYT  H6  
 R=   5.490 NOE= 4.96 (- 0.10/+ 0.10) Delta=  -0.429  E(NOE)=  18.374
 ========================================
 set-i-atoms
          A    2    GUA  H8  
 set-j-atoms
          A    3    CYT  H5  
 R=   4.434 NOE= 3.90 (- 0.10/+ 0.10) Delta=  -0.435  E(NOE)=  18.884
 ========================================
 set-i-atoms
          A    2    GUA  H1  
 set-j-atoms
          A    3    CYT  H41 
 R=   3.583 NOE= 4.35 (- 0.10/+ 0.10) Delta=   0.670  E(NOE)=  44.838
 ========================================
 set-i-atoms
          A    2    GUA  H1  
 set-j-atoms
          A    3    CYT  H42 
 R=   3.210 NOE= 3.75 (- 0.10/+ 0.10) Delta=   0.438  E(NOE)=  19.214
 ========================================
 set-i-atoms
          A    2    GUA  H1  
 set-j-atoms
          A    3    CYT  H5  
 R=   4.266 NOE= 4.95 (- 0.10/+ 0.10) Delta=   0.584  E(NOE)=  34.057
 ========================================
 set-i-atoms
          A    2    GUA  H1  
 set-j-atoms
          A    20   CYT  H41 
 R=   4.592 NOE= 4.02 (- 0.10/+ 0.10) Delta=  -0.470  E(NOE)=  22.097
 ========================================
 set-i-atoms
          A    2    GUA  H1  
 set-j-atoms
          A    20   CYT  H42 
 R=   2.886 NOE= 2.48 (- 0.10/+ 0.10) Delta=  -0.308  E(NOE)=   9.470
 ========================================
 set-i-atoms
          A    2    GUA  H1  
 set-j-atoms
          A    21   CYT  H41 
 R=   3.610 NOE= 4.08 (- 0.10/+ 0.10) Delta=   0.374  E(NOE)=  14.018
 ========================================
 set-i-atoms
          A    2    GUA  H1  
 set-j-atoms
          A    21   CYT  H42 
 R=   2.577 NOE= 3.89 (- 0.10/+ 0.10) Delta=   1.211  E(NOE)= 146.547
 ========================================
 set-i-atoms
          A    2    GUA  H1  
 set-j-atoms
          A    21   CYT  H5  
 R=   5.166 NOE= 4.40 (- 0.10/+ 0.10) Delta=  -0.668  E(NOE)=  44.644
 ========================================
 set-i-atoms
          A    3    CYT  H1' 
 set-j-atoms
          A    4    ADE  H5' 
 R=   4.262 NOE= 4.68 (- 0.10/+ 0.10) Delta=   0.314  E(NOE)=   9.854
 ========================================
 set-i-atoms
          A    3    CYT  H2' 
 set-j-atoms
          A    4    ADE  H1' 
 R=   3.697 NOE= 4.19 (- 0.10/+ 0.10) Delta=   0.395  E(NOE)=  15.578
 ========================================
 set-i-atoms
          A    3    CYT  H2' 
 set-j-atoms
          A    4    ADE  H4' 
 R=   4.058 NOE= 4.44 (- 0.10/+ 0.10) Delta=   0.284  E(NOE)=   8.083
 ========================================
 set-i-atoms
          A    3    CYT  H3' 
 set-j-atoms
          A    3    CYT  H5' 
 R=   4.037 NOE= 3.69 (- 0.10/+ 0.10) Delta=  -0.251  E(NOE)=   6.283
 ========================================
 set-i-atoms
          A    3    CYT  H3' 
 set-j-atoms
          A    4    ADE  H5''
 R=   5.286 NOE= 4.91 (- 0.10/+ 0.10) Delta=  -0.278  E(NOE)=   7.734
 ========================================
 set-i-atoms
          A    3    CYT  H3' 
 set-j-atoms
          A    4    ADE  H8  
 R=   3.480 NOE= 3.03 (- 0.10/+ 0.10) Delta=  -0.347  E(NOE)=  12.075
 ========================================
 set-i-atoms
          A    3    CYT  H5' 
 set-j-atoms
          A    3    CYT  H6  
 R=   3.648 NOE= 3.24 (- 0.10/+ 0.10) Delta=  -0.307  E(NOE)=   9.450
 ========================================
 set-i-atoms
          A    3    CYT  H5''
 set-j-atoms
          A    3    CYT  H6  
 R=   3.679 NOE= 4.06 (- 0.10/+ 0.10) Delta=   0.277  E(NOE)=   7.671
 ========================================
 set-i-atoms
          A    3    CYT  HO2'
 set-j-atoms
          A    4    ADE  H5' 
 R=   2.606 NOE= 2.94 (- 0.10/+ 0.10) Delta=   0.235  E(NOE)=   5.526
 ========================================
 set-i-atoms
          A    3    CYT  H41 
 set-j-atoms
          A    4    ADE  H61 
 R=   4.180 NOE= 3.57 (- 0.10/+ 0.10) Delta=  -0.514  E(NOE)=  26.424
 ========================================
 set-i-atoms
          A    3    CYT  H41 
 set-j-atoms
          A    20   CYT  H41 
 R=   4.490 NOE= 4.82 (- 0.10/+ 0.10) Delta=   0.227  E(NOE)=   5.169
 ========================================
 set-i-atoms
          A    3    CYT  H42 
 set-j-atoms
          A    19   GUA  H22 
 R=   3.308 NOE= 4.57 (- 0.10/+ 0.10) Delta=   1.159  E(NOE)= 134.276
 ========================================
 set-i-atoms
          A    3    CYT  H42 
 set-j-atoms
          A    20   CYT  H41 
 R=   3.395 NOE= 3.71 (- 0.10/+ 0.10) Delta=   0.210  E(NOE)=   4.393
 ========================================
 set-i-atoms
          A    3    CYT  H6  
 set-j-atoms
          A    4    ADE  H8  
 R=   5.172 NOE= 4.78 (- 0.10/+ 0.10) Delta=  -0.295  E(NOE)=   8.690
 ========================================
 set-i-atoms
          A    3    CYT  H5  
 set-j-atoms
          A    4    ADE  H61 
 R=   5.631 NOE= 4.82 (- 0.10/+ 0.10) Delta=  -0.710  E(NOE)=  50.443
 ========================================
 set-i-atoms
          A    4    ADE  H1' 
 set-j-atoms
          A    19   GUA  H21 
 R=   5.400 NOE= 4.49 (- 0.10/+ 0.10) Delta=  -0.806  E(NOE)=  64.893
 ========================================
 set-i-atoms
          A    4    ADE  H1' 
 set-j-atoms
          A    19   GUA  H22 
 R=   3.855 NOE= 4.37 (- 0.10/+ 0.10) Delta=   0.419  E(NOE)=  17.558
 ========================================
 set-i-atoms
          A    4    ADE  H5''
 set-j-atoms
          A    4    ADE  H8  
 R=   3.881 NOE= 4.33 (- 0.10/+ 0.10) Delta=   0.344  E(NOE)=  11.814
 ========================================
 set-i-atoms
          A    4    ADE  H62 
 set-j-atoms
          A    18   URI  H3  
 R=   2.704 NOE= 2.40 (- 0.10/+ 0.10) Delta=  -0.208  E(NOE)=   4.337
 ========================================
 set-i-atoms
          A    4    ADE  H62 
 set-j-atoms
          A    19   GUA  H1  
 R=   3.818 NOE= 4.42 (- 0.10/+ 0.10) Delta=   0.500  E(NOE)=  24.951
 ========================================
 set-i-atoms
          A    4    ADE  H61 
 set-j-atoms
          A    17   CYT  H42 
 R=   4.897 NOE= 4.58 (- 0.10/+ 0.10) Delta=  -0.218  E(NOE)=   4.773
 ========================================
 set-i-atoms
          A    4    ADE  H2  
 set-j-atoms
          A    19   GUA  H1' 
 R=   5.876 NOE= 4.66 (- 0.10/+ 0.10) Delta=  -1.118  E(NOE)= 124.923
 ========================================
 set-i-atoms
          A    5    GUA  H22 
 set-j-atoms
          A    18   URI  H1' 
 R=   4.698 NOE= 4.37 (- 0.10/+ 0.10) Delta=  -0.224  E(NOE)=   5.030
 ========================================
 set-i-atoms
          A    5    GUA  H22 
 set-j-atoms
          A    18   URI  H3  
 R=   4.524 NOE= 4.86 (- 0.10/+ 0.10) Delta=   0.236  E(NOE)=   5.548
 ========================================
 set-i-atoms
          A    18   URI  H1' 
 set-j-atoms
          A    18   URI  HO2'
 R=   3.293 NOE= 2.99 (- 0.10/+ 0.10) Delta=  -0.203  E(NOE)=   4.116
 ========================================
 set-i-atoms
          A    18   URI  H1' 
 set-j-atoms
          A    19   GUA  H5' 
 R=   5.125 NOE= 4.68 (- 0.10/+ 0.10) Delta=  -0.348  E(NOE)=  12.101
 ========================================
 set-i-atoms
          A    18   URI  HO2'
 set-j-atoms
          A    19   GUA  H4' 
 R=   4.060 NOE= 3.52 (- 0.10/+ 0.10) Delta=  -0.439  E(NOE)=  19.271
 ========================================
 set-i-atoms
          A    18   URI  H6  
 set-j-atoms
          A    19   GUA  H8  
 R=   4.374 NOE= 4.76 (- 0.10/+ 0.10) Delta=   0.287  E(NOE)=   8.218
 ========================================
 set-i-atoms
          A    19   GUA  H1' 
 set-j-atoms
          A    19   GUA  H21 
 R=   4.406 NOE= 4.78 (- 0.10/+ 0.10) Delta=   0.269  E(NOE)=   7.261
 ========================================
 set-i-atoms
          A    19   GUA  H2' 
 set-j-atoms
          A    19   GUA  H8  
 R=   3.804 NOE= 4.15 (- 0.10/+ 0.10) Delta=   0.245  E(NOE)=   5.982
 ========================================
 set-i-atoms
          A    19   GUA  H3' 
 set-j-atoms
          A    19   GUA  H8  
 R=   2.744 NOE= 3.20 (- 0.10/+ 0.10) Delta=   0.352  E(NOE)=  12.378
 ========================================
 set-i-atoms
          A    19   GUA  H4' 
 set-j-atoms
          A    20   CYT  H5' 
 R=   4.472 NOE= 4.17 (- 0.10/+ 0.10) Delta=  -0.205  E(NOE)=   4.196
 ========================================
 set-i-atoms
          A    19   GUA  H21 
 set-j-atoms
          A    19   GUA  H1  
 R=   3.165 NOE= 3.48 (- 0.10/+ 0.10) Delta=   0.215  E(NOE)=   4.643
 ========================================
 set-i-atoms
          A    19   GUA  H21 
 set-j-atoms
          A    20   CYT  H1' 
 R=   3.896 NOE= 3.25 (- 0.10/+ 0.10) Delta=  -0.541  E(NOE)=  29.262
 ========================================
 set-i-atoms
          A    19   GUA  H21 
 set-j-atoms
          A    20   CYT  H6  
 R=   5.518 NOE= 4.83 (- 0.10/+ 0.10) Delta=  -0.592  E(NOE)=  35.072
 ========================================
 set-i-atoms
          A    19   GUA  H22 
 set-j-atoms
          A    20   CYT  H1' 
 R=   4.739 NOE= 4.21 (- 0.10/+ 0.10) Delta=  -0.434  E(NOE)=  18.858
 ========================================
 set-i-atoms
          A    19   GUA  H8  
 set-j-atoms
          A    20   CYT  H5  
 R=   3.416 NOE= 3.90 (- 0.10/+ 0.10) Delta=   0.383  E(NOE)=  14.675
 ========================================
 set-i-atoms
          A    19   GUA  H1  
 set-j-atoms
          A    20   CYT  H41 
 R=   4.677 NOE= 4.35 (- 0.10/+ 0.10) Delta=  -0.224  E(NOE)=   5.022
 ========================================
 set-i-atoms
          A    19   GUA  H1  
 set-j-atoms
          A    20   CYT  H5  
 R=   5.534 NOE= 4.95 (- 0.10/+ 0.10) Delta=  -0.484  E(NOE)=  23.397
 ========================================
 set-i-atoms
          A    20   CYT  H4' 
 set-j-atoms
          A    20   CYT  HO2'
 R=   3.412 NOE= 3.78 (- 0.10/+ 0.10) Delta=   0.266  E(NOE)=   7.099
 ========================================
 set-i-atoms
          A    20   CYT  HO2'
 set-j-atoms
          A    21   CYT  H1' 
 R=   3.798 NOE= 4.15 (- 0.10/+ 0.10) Delta=   0.253  E(NOE)=   6.397
 ========================================
 set-i-atoms
          A    20   CYT  H41 
 set-j-atoms
          A    21   CYT  H42 
 R=   3.629 NOE= 4.12 (- 0.10/+ 0.10) Delta=   0.395  E(NOE)=  15.570
 ========================================
 set-i-atoms
          A    20   CYT  H41 
 set-j-atoms
          A    21   CYT  H5  
 R=   4.943 NOE= 4.47 (- 0.10/+ 0.10) Delta=  -0.368  E(NOE)=  13.507
 ========================================
 set-i-atoms
          A    20   CYT  H42 
 set-j-atoms
          A    21   CYT  H41 
 R=   2.709 NOE= 3.06 (- 0.10/+ 0.10) Delta=   0.256  E(NOE)=   6.552
 ========================================
 set-i-atoms
          A    20   CYT  H42 
 set-j-atoms
          A    21   CYT  H42 
 R=   2.604 NOE= 3.26 (- 0.10/+ 0.10) Delta=   0.560  E(NOE)=  31.341
 ========================================
 set-i-atoms
          A    20   CYT  H42 
 set-j-atoms
          A    21   CYT  H5  
 R=   4.695 NOE= 4.39 (- 0.10/+ 0.10) Delta=  -0.202  E(NOE)=   4.085
 ========================================
 set-i-atoms
          A    20   CYT  H6  
 set-j-atoms
          A    21   CYT  H6  
 R=   5.311 NOE= 4.95 (- 0.10/+ 0.10) Delta=  -0.259  E(NOE)=   6.693
 ========================================
 set-i-atoms
          A    20   CYT  H6  
 set-j-atoms
          A    21   CYT  H5  
 R=   4.365 NOE= 4.00 (- 0.10/+ 0.10) Delta=  -0.264  E(NOE)=   6.970
 ========================================
 set-i-atoms
          A    20   CYT  H5  
 set-j-atoms
          A    21   CYT  H41 
 R=   3.571 NOE= 4.05 (- 0.10/+ 0.10) Delta=   0.375  E(NOE)=  14.068
 ========================================
 set-i-atoms
          A    20   CYT  H5  
 set-j-atoms
          A    21   CYT  H5  
 R=   4.424 NOE= 3.99 (- 0.10/+ 0.10) Delta=  -0.330  E(NOE)=  10.900
 ========================================
 set-i-atoms
          A    21   CYT  H2' 
 set-j-atoms
          A    21   CYT  H6  
 R=   3.518 NOE= 4.00 (- 0.10/+ 0.10) Delta=   0.381  E(NOE)=  14.543
 ========================================
 set-i-atoms
          A    21   CYT  H3' 
 set-j-atoms
          A    21   CYT  H6  
 R=   2.615 NOE= 2.99 (- 0.10/+ 0.10) Delta=   0.273  E(NOE)=   7.433
 ========================================
 set-i-atoms
          A    21   CYT  H41 
 set-j-atoms
          A    21   CYT  H6  
 R=   4.219 NOE= 4.65 (- 0.10/+ 0.10) Delta=   0.331  E(NOE)=  10.955
 ========================================
 set-i-atoms
          A    21   CYT  H41 
 set-j-atoms
          A    21   CYT  H5  
 R=   2.000 NOE= 2.42 (- 0.10/+ 0.10) Delta=   0.325  E(NOE)=  10.532
 ========================================
 set-i-atoms
          A    21   CYT  H42 
 set-j-atoms
          A    21   CYT  H5  
 R=   3.094 NOE= 3.71 (- 0.10/+ 0.10) Delta=   0.514  E(NOE)=  26.373
 ========================================
 set-i-atoms
          A    12   URI  H4' 
 set-j-atoms
          A    13   ADE  H8  
 R=   2.770 NOE= 4.00 (- 1.00/+ 1.00) Delta=   0.230  E(NOE)=   5.289
 ========================================
 set-i-atoms
          A    12   URI  H1' 
 set-j-atoms
          A    13   ADE  H8  
 R=   5.333 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.333  E(NOE)=  11.101
 ========================================
 set-i-atoms
          A    1    GUA  O6  
 set-j-atoms
          A    21   CYT  H42 
 R=   3.005 NOE= 1.90 (- 0.10/+ 0.10) Delta=  -1.005  E(NOE)= 101.051
 ========================================
 set-i-atoms
          A    1    GUA  H1  
 set-j-atoms
          A    21   CYT  N3  
 R=   2.953 NOE= 1.94 (- 0.10/+ 0.10) Delta=  -0.913  E(NOE)=  83.330
 ========================================
 set-i-atoms
          A    1    GUA  H22 
 set-j-atoms
          A    21   CYT  O2  
 R=   2.594 NOE= 1.90 (- 0.10/+ 0.10) Delta=  -0.594  E(NOE)=  35.296
 ========================================
 set-i-atoms
          A    2    GUA  O6  
 set-j-atoms
          A    20   CYT  H42 
 R=   2.407 NOE= 1.90 (- 0.10/+ 0.10) Delta=  -0.407  E(NOE)=  16.605
 ========================================
 set-i-atoms
          A    2    GUA  H1  
 set-j-atoms
          A    20   CYT  N3  
 R=   2.905 NOE= 1.94 (- 0.10/+ 0.10) Delta=  -0.865  E(NOE)=  74.850
 ========================================
 set-i-atoms
          A    2    GUA  H22 
 set-j-atoms
          A    20   CYT  O2  
 R=   2.902 NOE= 1.90 (- 0.10/+ 0.10) Delta=  -0.902  E(NOE)=  81.427
 ========================================
 set-i-atoms
          A    3    CYT  H42 
 set-j-atoms
          A    19   GUA  O6  
 R=   2.764 NOE= 1.90 (- 0.10/+ 0.10) Delta=  -0.764  E(NOE)=  58.419
 ========================================
 set-i-atoms
          A    3    CYT  N3  
 set-j-atoms
          A    19   GUA  H1  
 R=   2.323 NOE= 1.94 (- 0.10/+ 0.10) Delta=  -0.283  E(NOE)=   8.015
 ========================================
 set-i-atoms
          A    3    CYT  O2  
 set-j-atoms
          A    19   GUA  H22 
 R=   2.487 NOE= 1.90 (- 0.10/+ 0.10) Delta=  -0.487  E(NOE)=  23.683
 ========================================
 set-i-atoms
          A    4    ADE  N1  
 set-j-atoms
          A    18   URI  H3  
 R=   2.301 NOE= 1.81 (- 0.10/+ 0.10) Delta=  -0.391  E(NOE)=  15.269

 NOEPRI: RMS diff. =   0.196,  #(violat.> 0.2)=   119 of    928 NOEs
 X-PLOR>print threshold=0.2 noe 

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +++++++++++++++++++++++++++++++ CLASS NIL  +++++++++++++++++++++++++++++++++++
 for this class: SCALe= 100.000 AVERage=center POTEntial=square-well
                 SQCOnstant=   1.000 SQEXponent=    2 SQOFfset=   0.000
 
 ========================================
 set-i-atoms
          A    7    GUA  H8  
 set-j-atoms
          A    8    CYT  H6  
 R=   5.286 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.286  E(NOE)=   8.159
 ========================================
 set-i-atoms
          A    11   ADE  H8  
 set-j-atoms
          A    12   URI  H6  
 R=   5.290 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.290  E(NOE)=   8.429
 ========================================
 set-i-atoms
          A    12   URI  H2' 
 set-j-atoms
          A    13   ADE  H1' 
 R=   5.353 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.353  E(NOE)=  12.453
 ========================================
 set-i-atoms
          A    12   URI  H6  
 set-j-atoms
          A    13   ADE  H8  
 R=   5.352 NOE= 4.00 (- 1.00/+ 1.00) Delta=  -0.352  E(NOE)=  12.395

 NOEPRI: RMS diff. =   0.031,  #(violat.> 0.2)=     4 of    928 NOEs


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Contact the webmaster for help, if required. Sunday, August 19, 2018 2:21:29 AM CDT (wattos1)