*HEADER    RNA                                     12-APR-16   2NCR              
*TITLE     STRUCTURAL INSIGHT FOR DYNAMICS OF R(CGG) MOTIF RNA FOUND IN FRAGILE X
*TITLE    2 SYNDROME/ FRAGILE X TREMOR ATAXIA AT 25 DEGREE C                     
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: RNA_(5'-R(P*CP*CP*GP*CP*GP*GP*CP*GP*G)-3');                
*COMPND   3 CHAIN: S, A;                                                         
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;                            
*SOURCE   4 ORGANISM_TAXID: 32630                                                
*KEYWDS    R(CGG), RNA, FRAGILE- X SYNDROME, FRAGILE-X TREMOR ATAXIA             
*EXPDTA    SOLUTION NMR                                                          
*AUTHOR    A.KUMAR,S.K.MISHRA                                                    
*REVDAT   1   19-APR-17 2NCR    0                                                

!Apply Distance Constraint Distance:C4:H1'-G5:H8
NOE
ASSIGN SELE BYNUM 110 -
END -
SELE BYNUM 156 -
END -
KMIN 5 -
KMAX 10 -
RMIN 3.33091 -
RMAX 5.33091 -
FMAX 10 
END

!Apply Distance Constraint Distance:G5:H1'-G5:H8
NOE
ASSIGN SELE BYNUM 141 -
END -
SELE BYNUM 156 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.90154 -
RMAX 3.90154 -
FMAX 10 
END

!Apply Distance Constraint Distance:G6:H1'-C7:H6
NOE
ASSIGN SELE BYNUM 175 -
END -
SELE BYNUM 212 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.92763 -
RMAX 3.92763 -
FMAX 10 
END

!Apply Distance Constraint Distance:G6:H1'-G6:H8
NOE
ASSIGN SELE BYNUM 175 -
END -
SELE BYNUM 190 -
END -
KMIN 5 -
KMAX 10 -
RMIN 2.32842 -
RMAX 4.32842 -
FMAX 10 
END

!Apply Distance Constraint Distance:C4:H1'-C4:H6
NOE
ASSIGN SELE BYNUM 110 -
END -
SELE BYNUM 113 -
END -
KMIN 5 -
KMAX 10 -
RMIN 2.51088 -
RMAX 4.51088 -
FMAX 10 
END

!Apply Distance Constraint Distance:C4:H1'-G5:H8
NOE
ASSIGN SELE BYNUM 110 -
END -
SELE BYNUM 156 -
END -
KMIN 5 -
KMAX 10 -
RMIN 3.33091 -
RMAX 5.33091 -
FMAX 10 
END

!Apply Distance Constraint Distance:G5:H1'-G5:H8
NOE
ASSIGN SELE BYNUM 141 -
END -
SELE BYNUM 156 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.90154 -
RMAX 3.90154 -
FMAX 10 
END

!Apply Distance Constraint Distance:G6:H1'-C7:H6
NOE
ASSIGN SELE BYNUM 175 -
END -
SELE BYNUM 212 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.92763 -
RMAX 3.92763 -
FMAX 10 
END

!Apply Distance Constraint Distance:G6:H1'-G6:H8
NOE
ASSIGN SELE BYNUM 175 -
END -
SELE BYNUM 190 -
END -
KMIN 5 -
KMAX 10 -
RMIN 2.32842 -
RMAX 4.32842 -
FMAX 10 
END

!Apply Distance Constraint Distance:C4:H1'-C4:H6
NOE
ASSIGN SELE BYNUM 110 -
END -
SELE BYNUM 113 -
END -
KMIN 5 -
KMAX 10 -
RMIN 2.51088 -
RMAX 4.51088 -
FMAX 10 
END

!Apply Distance Constraint Distance:G6:O6-C4:H42
NOE
ASSIGN SELE BYNUM 186 -
END -
SELE BYNUM 416 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.85684 -
RMAX 1.85684 -
FMAX 10 
END

!Apply Distance Constraint Distance:G6:H1-C4:N3
NOE
ASSIGN SELE BYNUM 184 -
END -
SELE BYNUM 412 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.92917 -
RMAX 1.92917 -
FMAX 10 
END

!Apply Distance Constraint Distance:G6:H22-C4:O2
NOE
ASSIGN SELE BYNUM 182 -
END -
SELE BYNUM 411 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.8108 -
RMAX 1.8108 -
FMAX 10 
END

!Apply Distance Constraint Distance:C4:H42-G6:O6
NOE
ASSIGN SELE BYNUM 120 -
END -
SELE BYNUM 482 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.87622 -
RMAX 1.87622 -
FMAX 10 
END

!Apply Distance Constraint Distance:C4:N3-G6:H1
NOE
ASSIGN SELE BYNUM 116 -
END -
SELE BYNUM 480 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.93387 -
RMAX 1.93387 -
FMAX 10 
END

!Apply Distance Constraint Distance:C4:O2-G6:H22
NOE
ASSIGN SELE BYNUM 115 -
END -
SELE BYNUM 478 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.82168 -
RMAX 1.82168 -
FMAX 10 
END

!Apply Harmonic Constraint Harmonic:harmonic_1 
CONS HARM MASS FORCE 10 SELE bynum 1:129 -
.or. bynum 164:425 -
.or. bynum 460:592 -
end

!Apply Distance Constraint Distance:G5:H1-G5:O6
NOE
ASSIGN SELE BYNUM 150 -
END -
SELE BYNUM 448 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.89156 -
RMAX 1.89156 -
FMAX 10 
END
  Entry H atom name         Submitted Coord H atom name
    1   HOP3    C   1          3HOP        C   1  -8.384   8.640  -6.328
    2    H5'    C   1          2H5'        C   1 -10.494   6.125  -7.164
    3   H5''    C   1          1H5'        C   1 -10.582   4.900  -5.844
    4    H4'    C   1           H4'        C   1 -10.868   3.707  -7.938
    5    H3'    C   1           H3'        C   1  -8.136   3.326  -6.698
    6    H2'    C   1           H2'        C   1  -7.779   1.746  -8.533
    7   HO2'    C   1          'HO2        C   1 -10.288   1.274  -8.505
    8    H1'    C   1           H1'        C   1  -8.698   3.493 -10.439
    9    H41    C   1           H41        C   1  -2.744   5.909  -8.932
   10    H42    C   1           H42        C   1  -2.430   4.593 -10.034
   11    H5     C   1           H5         C   1  -4.906   6.057  -7.735
   12    H6     C   1           H6         C   1  -7.121   5.524  -7.909
   13    H5'    C   2          2H5'        C   2 -10.082  -0.769  -7.027
   14   H5''    C   2          1H5'        C   2  -9.354  -1.858  -5.944
   15    H4'    C   2           H4'        C   2  -8.829  -2.597  -8.208
   16    H3'    C   2           H3'        C   2  -6.540  -1.853  -6.296
   17    H2'    C   2           H2'        C   2  -5.098  -2.778  -7.857
   18   HO2'    C   2          'HO2        C   2  -7.062  -4.280  -8.307
   19    H1'    C   2           H1'        C   2  -6.219  -1.642 -10.077
   20    H41    C   2           H41        C   2  -2.591   3.102  -7.167
   21    H42    C   2           H42        C   2  -1.489   2.121  -8.021
   22    H5     C   2           H5         C   2  -4.733   2.275  -6.655
   23    H6     C   2           H6         C   2  -6.509   0.612  -7.302
   24    H5'    G   3          2H5'        G   3  -6.235  -5.988  -6.983
   25   H5''    G   3          1H5'        G   3  -5.521  -6.834  -5.535
   26    H4'    G   3           H4'        G   3  -4.128  -7.225  -7.568
   27    H3'    G   3           H3'        G   3  -3.086  -5.735  -5.080
   28    H2'    G   3           H2'        G   3  -0.916  -5.844  -6.184
   29   HO2'    G   3          'HO2        G   3  -1.703  -7.948  -7.141
   30    H1'    G   3           H1'        G   3  -1.881  -4.981  -8.682
   31    H8     G   3           H8         G   3  -3.893  -3.174  -6.365
   32    H1     G   3           H1         G   3   1.898  -0.645  -6.784
   33    H21    G   3           H21        G   3   2.631  -3.717  -8.492
   34    H22    G   3           H22        G   3   3.459  -2.309  -8.003
   35    H5'    C   4          2H5'        C   4  -0.635  -9.107  -5.491
   36   H5''    C   4          1H5'        C   4  -0.196  -9.609  -3.882
   37    H4'    C   4           H4'        C   4   1.709  -8.901  -5.514
   38    H3'    C   4           H3'        C   4   1.297  -7.500  -2.909
   39    H2'    C   4           H2'        C   4   3.306  -6.331  -3.184
   40   HO2'    C   4          'HO2        C   4   4.461  -8.225  -3.705
   41    H1'    C   4           H1'        C   4   2.952  -5.897  -5.927
   42    H41    C   4           H41        C   4  -0.304  -1.305  -2.498
   43    H42    C   4           H42        C   4   1.032  -0.572  -3.377
   44    H5     C   4           H5         C   4  -1.026  -3.576  -3.391
   45    H6     C   4           H6         C   4  -0.217  -5.545  -4.337
   46    H5'    G   5          2H5'        G   5   4.624 -10.354  -1.267
   47   H5''    G   5          1H5'        G   5   4.636 -10.132   0.538
   48    H4'    G   5           H4'        G   5   6.156  -8.819  -1.271
   49    H3'    G   5           H3'        G   5   4.850  -7.104   0.960
   50    H2'    G   5           H2'        G   5   6.262  -5.367   0.090
   51   HO2'    G   5          'HO2        G   5   8.050  -6.751  -0.301
   52    H1'    G   5           H1'        G   5   5.374  -5.933  -2.579
   53    H8     G   5           H8         G   5   2.310  -6.886  -0.595
   54    H1     G   5           H1         G   5   3.427  -0.653  -0.174
   55    H21    G   5           H21        G   5   6.793  -1.706  -1.098
   56    H22    G   5           H22        G   5   5.868  -0.315  -0.858
   57    H5'    G   6          2H5'        G   6   9.189  -6.379   2.073
   58   H5''    G   6          1H5'        G   6   9.114  -6.907   3.784
   59    H4'    G   6           H4'        G   6  10.185  -4.738   3.456
   60    H3'    G   6           H3'        G   6   7.434  -4.707   4.815
   61    H2'    G   6           H2'        G   6   7.979  -2.353   5.409
   62   HO2'    G   6          'HO2        G   6  10.336  -3.030   5.207
   63    H1'    G   6           H1'        G   6   8.461  -1.802   2.805
   64    H8     G   6           H8         G   6   6.007  -4.549   2.365
   65    H1     G   6           H1         G   6   3.463   1.223   3.699
   66    H21    G   6           H21        G   6   6.769   2.048   4.422
   67    H22    G   6           H22        G   6   5.255   2.714   4.306
   68    H5'    C   7          2H5'        C   7  10.310  -2.996   7.771
   69   H5''    C   7          1H5'        C   7   9.878  -3.258   9.422
   70    H4'    C   7           H4'        C   7   9.766  -0.747   8.894
   71    H3'    C   7           H3'        C   7   7.157  -2.147   9.577
   72    H2'    C   7           H2'        C   7   6.296   0.074   9.862
   73   HO2'    C   7          'HO2        C   7   8.579   0.706  10.413
   74    H1'    C   7           H1'        C   7   7.187   0.849   7.415
   75    H41    C   7           H41        C   7   2.372  -3.076   5.352
   76    H42    C   7           H42        C   7   1.564  -1.518   5.595
   77    H5     C   7           H5         C   7   4.687  -3.515   6.010
   78    H6     C   7           H6         C   7   6.597  -2.617   6.831
   79    H5'    G   8          2H5'        G   8   7.936   0.637  12.615
   80   H5''    G   8          1H5'        G   8   7.325  -0.079  14.169
   81    H4'    G   8           H4'        G   8   6.363   2.077  13.608
   82    H3'    G   8           H3'        G   8   4.494  -0.433  13.805
   83    H2'    G   8           H2'        G   8   2.682   1.018  13.619
   84   HO2'    G   8          'HO2        G   8   3.962   2.785  14.895
   85    H1'    G   8           H1'        G   8   3.710   2.597  11.580
   86    H8     G   8           H8         G   8   4.856  -0.998  10.900
   87    H1     G   8           H1         G   8  -1.306  -0.068   9.530
   88    H21    G   8           H21        G   8  -0.874   2.831  11.367
   89    H22    G   8           H22        G   8  -2.017   1.906  10.456
   90    H5'    G   9          2H5'        G   9   2.997   2.230  16.855
   91   H5''    G   9          1H5'        G   9   2.366   1.282  18.249
   92    H4'    G   9           H4'        G   9   0.638   2.527  17.355
   93    H3'    G   9           H3'        G   9   0.314  -0.436  17.067
   94    H2'    G   9           H2'        G   9  -1.840  -0.063  16.130
   95   HO2'    G   9          'HO2        G   9  -2.167   1.703  17.768
   96    H1'    G   9           H1'        G   9  -1.194   1.989  14.388
   97    H8     G   9           H8         G   9   1.655  -0.625  14.422
   98    H1     G   9           H1         G   9  -3.564  -2.374  11.117
   99    H21    G   9           H21        G   9  -4.896   0.453  12.529
  100    H22    G   9           H22        G   9  -5.499  -1.086  12.094
  101   HOP3    C   1          3HOP        C   1  -8.377  -8.715   6.571
  102    H5'    C   1          2H5'        C   1 -10.517  -6.000   6.861
  103   H5''    C   1          1H5'        C   1 -10.391  -4.943   5.528
  104    H4'    C   1           H4'        C   1 -10.834  -3.755   7.872
  105    H3'    C   1           H3'        C   1  -8.194  -3.224   6.472
  106    H2'    C   1           H2'        C   1  -7.848  -1.555   8.385
  107   HO2'    C   1          'HO2        C   1 -10.381  -1.348   8.219
  108    H1'    C   1           H1'        C   1  -8.764  -3.555  10.318
  109    H41    C   1           H41        C   1  -2.660  -5.750   9.026
  110    H42    C   1           H42        C   1  -2.482  -4.505  10.238
  111    H5     C   1           H5         C   1  -4.861  -6.081   7.894
  112    H6     C   1           H6         C   1  -7.120  -5.536   7.888
  113    H5'    C   2          2H5'        C   2 -10.027   0.610   6.855
  114   H5''    C   2          1H5'        C   2  -9.312   1.806   5.754
  115    H4'    C   2           H4'        C   2  -8.832   2.444   8.103
  116    H3'    C   2           H3'        C   2  -6.598   1.818   6.151
  117    H2'    C   2           H2'        C   2  -5.108   2.910   7.643
  118   HO2'    C   2          'HO2        C   2  -5.929   4.477   8.949
  119    H1'    C   2           H1'        C   2  -6.294   1.562   9.932
  120    H41    C   2           H41        C   2  -2.545  -3.183   7.549
  121    H42    C   2           H42        C   2  -1.374  -1.968   7.882
  122    H5     C   2           H5         C   2  -4.786  -2.337   6.747
  123    H6     C   2           H6         C   2  -6.405  -0.592   7.126
  124    H5'    G   3          2H5'        G   3  -6.321   5.988   6.826
  125   H5''    G   3          1H5'        G   3  -5.633   6.907   5.340
  126    H4'    G   3           H4'        G   3  -4.110   7.154   7.456
  127    H3'    G   3           H3'        G   3  -3.216   5.566   5.097
  128    H2'    G   3           H2'        G   3  -0.926   5.817   6.293
  129   HO2'    G   3          'HO2        G   3  -1.721   8.006   6.987
  130    H1'    G   3           H1'        G   3  -1.986   4.868   8.547
  131    H8     G   3           H8         G   3  -3.910   3.026   6.116
  132    H1     G   3           H1         G   3   2.013   0.688   7.016
  133    H21    G   3           H21        G   3   2.530   3.854   8.443
  134    H22    G   3           H22        G   3   3.340   2.459   7.781
  135    H5'    C   4          2H5'        C   4  -0.669   9.222   5.102
  136   H5''    C   4          1H5'        C   4  -0.186   9.621   3.565
  137    H4'    C   4           H4'        C   4   1.742   8.933   5.148
  138    H3'    C   4           H3'        C   4   1.434   7.442   2.577
  139    H2'    C   4           H2'        C   4   3.499   6.320   3.263
  140   HO2'    C   4          'HO2        C   4   4.215   8.538   3.834
  141    H1'    C   4           H1'        C   4   2.867   6.012   5.895
  142    H41    C   4           H41        C   4  -0.593   1.282   2.845
  143    H42    C   4           H42        C   4   0.722   0.418   3.482
  144    H5     C   4           H5         C   4  -1.115   3.336   3.457
  145    H6     C   4           H6         C   4  -0.276   5.545   4.279
  146    H5'    G   5          2H5'        G   5   4.461  10.426   1.016
  147   H5''    G   5          1H5'        G   5   4.849   9.856  -0.553
  148    H4'    G   5           H4'        G   5   6.358   9.104   1.289
  149    H3'    G   5           H3'        G   5   5.294   7.070  -0.718
  150    H2'    G   5           H2'        G   5   7.333   5.864  -0.012
  151   HO2'    G   5          'HO2        G   5   8.810   7.475   0.523
  152    H1'    G   5           H1'        G   5   6.424   6.134   2.657
  153    H8     G   5           H8         G   5   3.471   5.871   0.900
  154    H1     G   5           H1         G   5   7.069   0.543   1.011
  155    H21    G   5           H21        G   5   9.021   1.079   1.598
  156    H22    G   5           H22        G   5   9.284   2.713   2.241
  157    H5'    G   6          2H5'        G   6   9.046   6.819  -2.044
  158   H5''    G   6          1H5'        G   6   9.066   6.985  -3.826
  159    H4'    G   6           H4'        G   6  10.040   4.885  -3.275
  160    H3'    G   6           H3'        G   6   7.354   4.716  -4.912
  161    H2'    G   6           H2'        G   6   7.739   2.452  -5.272
  162   HO2'    G   6          'HO2        G   6  10.187   3.252  -5.289
  163    H1'    G   6           H1'        G   6   8.383   2.025  -2.605
  164    H8     G   6           H8         G   6   5.862   4.670  -2.335
  165    H1     G   6           H1         G   6   3.417  -1.196  -3.754
  166    H21    G   6           H21        G   6   6.765  -1.733  -4.723
  167    H22    G   6           H22        G   6   5.406  -2.655  -4.292
  168    H5'    C   7          2H5'        C   7  10.227   3.028  -7.496
  169   H5''    C   7          1H5'        C   7   9.707   3.419  -9.179
  170    H4'    C   7           H4'        C   7   9.766   0.944  -8.605
  171    H3'    C   7           H3'        C   7   7.161   2.340  -9.494
  172    H2'    C   7           H2'        C   7   6.281   0.215  -9.915
  173   HO2'    C   7          'HO2        C   7   8.514  -0.492 -10.653
  174    H1'    C   7           H1'        C   7   7.301  -0.667  -7.452
  175    H41    C   7           H41        C   7   2.357   3.013  -5.471
  176    H42    C   7           H42        C   7   1.512   1.479  -5.768
  177    H5     C   7           H5         C   7   4.453   3.517  -5.979
  178    H6     C   7           H6         C   7   6.491   2.813  -6.982
  179    H5'    G   8          2H5'        G   8   8.181  -0.231 -12.860
  180   H5''    G   8          1H5'        G   8   7.409   0.276 -14.234
  181    H4'    G   8           H4'        G   8   6.471  -1.897 -13.485
  182    H3'    G   8           H3'        G   8   4.685   0.531 -13.727
  183    H2'    G   8           H2'        G   8   2.711  -0.983 -13.494
  184   HO2'    G   8          'HO2        G   8   4.518  -2.972 -14.181
  185    H1'    G   8           H1'        G   8   3.878  -2.370 -11.434
  186    H8     G   8           H8         G   8   4.831   1.269 -11.046
  187    H1     G   8           H1         G   8  -1.277   0.003  -9.382
  188    H21    G   8           H21        G   8  -0.811  -2.666 -11.500
  189    H22    G   8           H22        G   8  -1.833  -2.101 -10.233
  190    H5'    G   9          2H5'        G   9   3.064  -2.004 -16.615
  191   H5''    G   9          1H5'        G   9   2.606  -1.279 -18.159
  192    H4'    G   9           H4'        G   9   0.808  -2.503 -17.158
  193    H3'    G   9           H3'        G   9   0.562   0.460 -17.089
  194    H2'    G   9           H2'        G   9  -1.715   0.171 -16.258
  195   HO2'    G   9          'HO2        G   9  -1.855  -1.725 -17.785
  196    H1'    G   9           H1'        G   9  -1.048  -1.907 -14.474
  197    H8     G   9           H8         G   9   1.646   0.678 -14.546
  198    H1     G   9           H1         G   9  -3.432   2.551 -11.073
  199    H21    G   9           H21        G   9  -5.030  -0.167 -12.819
  200    H22    G   9           H22        G   9  -5.368   1.155 -11.923