*HEADER    RNA                                     12-APR-16   2NCQ              
*TITLE     STRUCTURAL INSIGHTS OF R(CGG) MOTIF FOUND IN FRAGILE X SYNDROME AND   
*TITLE    2 FRAGILE-X ASSOCIATED TREMOR/ATAXIA SYNDROME (FXTAS) AT 45 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    RNA                                                                   
*EXPDTA    SOLUTION NMR                                                          
*AUTHOR    A.KUMAR,S.K.MISHRA                                                    
*REVDAT   1   19-APR-17 2NCQ    0                                                
!Apply Harmonic Constraint Harmonic:harmonic_1 
CONS HARM MASS FORCE 10 SELE bynum 1:33 -
.or. bynum 559:592 -
end

!Apply Harmonic Constraint Harmonic:harmonic_2 
CONS HARM MASS FORCE 10 SELE bynum 34:64 -
.or. bynum 525:558 -
end

!Apply Harmonic Constraint Harmonic:harmonic_3 
CONS HARM MASS FORCE 10 SELE bynum 65:98 -
.or. bynum 494:524 -
end

!Apply Harmonic Constraint Harmonic:harmonic_4 
CONS HARM MASS FORCE 10 SELE bynum 263:329 -
end

!Apply Harmonic Constraint Harmonic:harmonic_5 
CONS HARM MASS FORCE 10 SELE bynum 229:262 -
.or. bynum 330:360 -
end

!Apply Harmonic Constraint Harmonic:harmonic_6 
CONS HARM MASS FORCE 10 SELE bynum 198:228 -
.or. bynum 361:394 -
end

!Apply Harmonic Constraint Harmonic:harmonic_7_Phosphate 
CONS HARM MASS FORCE 10 SELE bynum 1:5 -
.or. bynum 34:36 -
.or. bynum 65:67 -
.or. bynum 99:101 -
.or. bynum 130:132 -
.or. bynum 164:166 -
.or. bynum 198:200 -
.or. bynum 229:231 -
.or. bynum 263:265 -
.or. bynum 297:301 -
.or. bynum 330:332 -
.or. bynum 361:363 -
.or. bynum 395:397 -
.or. bynum 426:428 -
.or. bynum 460:462 -
.or. bynum 494:496 -
.or. bynum 525:527 -
.or. bynum 559:561 -
end

!Apply Distance Constraint Distance:C4:H1'-G5:H8
NOE
ASSIGN SELE BYNUM 406 -
END -
SELE BYNUM 452 -
END -
KMIN 5 -
KMAX 10 -
RMIN 2.43913 -
RMAX 4.43914 -
FMAX 10 
END

!Apply Distance Constraint Distance:G5:H1'-G5:H8
NOE
ASSIGN SELE BYNUM 437 -
END -
SELE BYNUM 452 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.86306 -
RMAX 3.86306 -
FMAX 10 
END

!Apply Distance Constraint Distance:G6:H1'-G6:H8
NOE
ASSIGN SELE BYNUM 471 -
END -
SELE BYNUM 486 -
END -
KMIN 5 -
KMAX 10 -
RMIN 2.76451 -
RMAX 4.7645 -
FMAX 10 
END

!Apply Distance Constraint Distance:C4:H1'-C4:H6
NOE
ASSIGN SELE BYNUM 406 -
END -
SELE BYNUM 409 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.36261 -
RMAX 3.36261 -
FMAX 10 
END

!Apply Distance Constraint Distance:G6:H1'-G6:H8
NOE
ASSIGN SELE BYNUM 471 -
END -
SELE BYNUM 486 -
END -
KMIN 5 -
KMAX 10 -
RMIN 2.76451 -
RMAX 4.7645 -
FMAX 10 
END

!Apply Distance Constraint Distance:C4:H1'-C4:H6
NOE
ASSIGN SELE BYNUM 406 -
END -
SELE BYNUM 409 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.36261 -
RMAX 3.36261 -
FMAX 10 
END

!Apply Distance Constraint Distance:G5:H1'-G5:H8
NOE
ASSIGN SELE BYNUM 437 -
END -
SELE BYNUM 452 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.86306 -
RMAX 3.86306 -
FMAX 10 
END

!Apply Distance Constraint Distance:C4:H1'-G5:H8
NOE
ASSIGN SELE BYNUM 406 -
END -
SELE BYNUM 452 -
END -
KMIN 5 -
KMAX 10 -
RMIN 2.43913 -
RMAX 4.43914 -
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 1.93086 -
RMAX 1.93086 -
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 1.97869 -
RMAX 1.97869 -
FMAX 10 
END

!Apply Distance Constraint Distance:G6:H21-C4:O2
NOE
ASSIGN SELE BYNUM 181 -
END -
SELE BYNUM 411 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.89988 -
RMAX 1.89988 -
FMAX 10 
END

!Apply Distance Constraint Distance:G5:O6-G5:H1
NOE
ASSIGN SELE BYNUM 152 -
END -
SELE BYNUM 446 -
END -
KMIN 5 -
KMAX 10 -
RMIN 2.0735 -
RMAX 2.0735 -
FMAX 10 
END

!Apply Distance Constraint Distance:G5:N7-G5:H21
NOE
ASSIGN SELE BYNUM 154 -
END -
SELE BYNUM 443 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.8862 -
RMAX 1.8862 -
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 1.95599 -
RMAX 1.95599 -
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 1.97684 -
RMAX 1.97684 -
FMAX 10 
END

!Apply Distance Constraint Distance:C4:O2-G6:H21
NOE
ASSIGN SELE BYNUM 115 -
END -
SELE BYNUM 477 -
END -
KMIN 5 -
KMAX 10 -
RMIN 1.86483 -
RMAX 1.86483 -
FMAX 10 
END

!Apply Harmonic Constraint Harmonic:harmonic_8 
CONS HARM MASS FORCE 10 SELE bynum 99:129 -
.or. bynum 164:197 -
.or. bynum 395:425 -
.or. bynum 460:493 -
end
  Entry H atom name         Submitted Coord H atom name
    1   HOP3    C   1          3HOP        C   1   7.460  -9.174   7.715
    2    H5'    C   1          2H5'        C   1   5.316 -10.480   8.759
    3   H5''    C   1          1H5'        C   1   3.898 -10.792   7.784
    4    H4'    C   1           H4'        C   1   3.244 -10.341  10.107
    5    H3'    C   1           H3'        C   1   2.701  -7.864   8.314
    6    H2'    C   1           H2'        C   1   1.563  -6.969  10.134
    7   HO2'    C   1          'HO2        C   1   1.073  -9.407  11.044
    8    H1'    C   1           H1'        C   1   3.612  -7.621  11.928
    9    H41    C   1           H41        C   1   6.402  -2.682   8.855
   10    H42    C   1           H42        C   1   5.339  -1.849   9.920
   11    H5     C   1           H5         C   1   6.294  -4.890   8.342
   12    H6     C   1           H6         C   1   5.463  -7.064   8.859
   13    H5'    C   2          2H5'        C   2  -0.928  -8.906  10.061
   14   H5''    C   2          1H5'        C   2  -2.360  -8.689   9.152
   15    H4'    C   2           H4'        C   2  -2.522  -7.376  11.145
   16    H3'    C   2           H3'        C   2  -2.115  -5.709   8.525
   17    H2'    C   2           H2'        C   2  -2.700  -3.765   9.994
   18   HO2'    C   2          'HO2        C   2  -3.946  -5.628  11.476
   19    H1'    C   2           H1'        C   2  -0.972  -4.589  11.906
   20    H41    C   2           H41        C   2   3.376  -2.457   7.573
   21    H42    C   2           H42        C   2   2.684  -1.011   8.243
   22    H5     C   2           H5         C   2   2.272  -4.582   7.706
   23    H6     C   2           H6         C   2   0.513  -5.853   8.929
   24    H5'    G   3          2H5'        G   3  -5.817  -4.528   9.986
   25   H5''    G   3          1H5'        G   3  -6.959  -4.395   8.733
   26    H4'    G   3           H4'        G   3  -6.914  -2.363   9.953
   27    H3'    G   3           H3'        G   3  -5.894  -1.889   7.133
   28    H2'    G   3           H2'        G   3  -5.513   0.539   7.867
   29   HO2'    G   3          'HO2        G   3  -7.222   0.121   9.821
   30    H1'    G   3           H1'        G   3  -4.293  -0.238  10.289
   31    H8     G   3           H8         G   3  -3.073  -2.866   7.890
   32    H1     G   3           H1         G   3   0.096   2.631   7.303
   33    H21    G   3           H21        G   3  -2.632   4.132   8.745
   34    H22    G   3           H22        G   3  -0.984   4.188   8.238
   35    H5'    C   4          1H5'        C   4  -8.607   1.014   7.861
   36   H5''    C   4          2H5'        C   4  -9.671   1.532   6.553
   37    H4'    C   4           H4'        C   4  -8.242   3.508   7.137
   38    H3'    C   4           H3'        C   4  -7.492   2.125   4.503
   39    H2'    C   4           H2'        C   4  -5.930   3.979   4.174
   40   HO2'    C   4          'HO2        C   4  -7.434   5.696   4.731
   41    H1'    C   4           H1'        C   4  -5.206   4.148   6.755
   42    H41    C   4           H41        C   4  -1.710  -0.441   3.593
   43    H42    C   4           H42        C   4  -0.657   0.937   3.581
   44    H5     C   4           H5         C   4  -3.740  -0.473   4.528
   45    H6     C   4           H6         C   4  -5.585   0.735   5.699
   46    H5'    G   5          1H5'        G   5  -8.475   5.324   0.612
   47   H5''    G   5          2H5'        G   5  -7.265   4.304   1.138
   48    H4'    G   5           H4'        G   5  -7.503   7.060   2.102
   49    H3'    G   5           H3'        G   5  -5.572   6.245  -0.167
   50    H2'    G   5           H2'        G   5  -4.155   7.868   0.437
   51   HO2'    G   5          'HO2        G   5  -4.905   9.297   2.252
   52    H1'    G   5           H1'        G   5  -4.159   7.141   3.118
   53    H8     G   5           H8         G   5  -1.862   6.929   1.413
   54    H1     G   5           H1         G   5  -3.700   0.852   0.392
   55    H21    G   5           H21        G   5  -5.791   0.444   1.297
   56    H22    G   5           H22        G   5  -6.506   1.744   2.157
   57    H5'    G   6          1H5'        G   6  -5.001   9.521  -1.103
   58   H5''    G   6          2H5'        G   6  -5.643   9.989  -2.674
   59    H4'    G   6           H4'        G   6  -3.508  10.648  -2.669
   60    H3'    G   6           H3'        G   6  -3.805   8.097  -4.249
   61    H2'    G   6           H2'        G   6  -1.510   8.534  -5.024
   62   HO2'    G   6          'HO2        G   6  -0.339  10.318  -4.212
   63    H1'    G   6           H1'        G   6  -0.613   8.582  -2.247
   64    H8     G   6           H8         G   6  -3.557   6.556  -1.762
   65    H1     G   6           H1         G   6   1.479   3.287  -4.115
   66    H21    G   6           H21        G   6   2.987   4.808  -5.038
   67    H22    G   6           H22        G   6   2.566   6.412  -5.066
   68    H5'    C   7          2H5'        C   7  -1.938  10.713  -6.639
   69   H5''    C   7          1H5'        C   7  -2.559  10.727  -8.330
   70    H4'    C   7           H4'        C   7  -0.096  10.374  -8.359
   71    H3'    C   7           H3'        C   7  -1.658   7.853  -9.136
   72    H2'    C   7           H2'        C   7   0.438   6.835  -9.601
   73   HO2'    C   7          'HO2        C   7   1.268   9.329 -10.144
   74    H1'    C   7           H1'        C   7   1.663   7.812  -7.447
   75    H41    C   7           H41        C   7  -2.292   2.910  -5.104
   76    H42    C   7           H42        C   7  -1.023   1.961  -5.822
   77    H5     C   7           H5         C   7  -2.627   5.232  -5.628
   78    H6     C   7           H6         C   7  -1.830   7.152  -6.450
   79    H5'    G   8          2H5'        G   8   0.820   8.493 -12.414
   80   H5''    G   8          1H5'        G   8  -0.018   8.165 -13.831
   81    H4'    G   8           H4'        G   8   2.211   6.926 -13.585
   82    H3'    G   8           H3'        G   8  -0.349   5.227 -13.577
   83    H2'    G   8           H2'        G   8   1.184   3.267 -13.652
   84   HO2'    G   8          'HO2        G   8   3.125   5.095 -14.366
   85    H1'    G   8           H1'        G   8   2.770   4.217 -11.637
   86    H8     G   8           H8         G   8  -0.739   5.414 -10.771
   87    H1     G   8           H1         G   8   0.307  -0.760  -9.391
   88    H21    G   8           H21        G   8   2.993  -0.350 -11.615
   89    H22    G   8           H22        G   8   2.463  -1.367 -10.302
   90    H5'    G   9          2H5'        G   9   2.003   3.623 -16.555
   91   H5''    G   9          1H5'        G   9   0.967   3.278 -17.967
   92    H4'    G   9           H4'        G   9   2.249   1.275 -17.307
   93    H3'    G   9           H3'        G   9  -0.757   1.099 -16.892
   94    H2'    G   9           H2'        G   9  -0.285  -1.238 -16.223
   95   HO2'    G   9          'HO2        G   9   1.450  -1.428 -17.869
   96    H1'    G   9           H1'        G   9   1.736  -0.551 -14.511
   97    H8     G   9           H8         G   9  -0.747   2.336 -14.104
   98    H1     G   9           H1         G   9  -2.293  -3.017 -11.049
   99    H21    G   9           H21        G   9   0.059  -4.436 -13.076
  100    H22    G   9           H22        G   9  -1.217  -4.749 -11.916
  101   HOP3    C   1          3HOP        C   1  -7.924  -7.731  -6.018
  102    H5'    C   1          2H5'        C   1  -5.676  -9.770  -6.532
  103   H5''    C   1          1H5'        C   1  -4.286  -9.799  -5.274
  104    H4'    C   1           H4'        C   1  -3.451 -10.282  -7.594
  105    H3'    C   1           H3'        C   1  -2.736  -7.563  -6.386
  106    H2'    C   1           H2'        C   1  -1.271  -7.213  -8.396
  107   HO2'    C   1          'HO2        C   1  -1.266  -9.934  -8.536
  108    H1'    C   1           H1'        C   1  -3.167  -8.021 -10.131
  109    H41    C   1           H41        C   1  -5.170  -1.884  -8.236
  110    H42    C   1           H42        C   1  -4.478  -1.747  -9.785
  111    H5     C   1           H5         C   1  -5.648  -4.101  -7.400
  112    H6     C   1           H6         C   1  -4.992  -6.597  -7.364
  113    H5'    C   2          2H5'        C   2   0.909  -9.406  -7.365
  114   H5''    C   2          1H5'        C   2   2.198  -8.967  -6.230
  115    H4'    C   2           H4'        C   2   2.906  -8.331  -8.570
  116    H3'    C   2           H3'        C   2   2.321  -6.160  -6.425
  117    H2'    C   2           H2'        C   2   3.328  -4.685  -8.043
  118   HO2'    C   2          'HO2        C   2   4.120  -6.783  -9.594
  119    H1'    C   2           H1'        C   2   1.951  -5.647 -10.140
  120    H41    C   2           H41        C   2  -2.651  -2.188  -7.005
  121    H42    C   2           H42        C   2  -1.817  -0.937  -7.817
  122    H5     C   2           H5         C   2  -1.847  -4.447  -6.597
  123    H6     C   2           H6         C   2  -0.095  -5.948  -7.117
  124    H5'    G   3          2H5'        G   3   6.149  -6.251  -7.867
  125   H5''    G   3          1H5'        G   3   7.298  -5.757  -6.853
  126    H4'    G   3           H4'        G   3   7.219  -4.137  -8.682
  127    H3'    G   3           H3'        G   3   5.761  -3.038  -6.267
  128    H2'    G   3           H2'        G   3   6.153  -1.195  -6.700
  129   HO2'    G   3          'HO2        G   3   7.231  -0.379  -8.540
  130    H1'    G   3           H1'        G   3   5.265  -1.685  -9.331
  131    H8     G   3           H8         G   3   3.511  -3.546  -6.567
  132    H1     G   3           H1         G   3   1.400   2.502  -7.111
  133    H21    G   3           H21        G   3   4.426   3.229  -8.597
  134    H22    G   3           H22        G   3   2.970   3.769  -8.084
  135    H5'    C   4          1H5'        C   4   8.962  -1.573  -6.296
  136   H5''    C   4          2H5'        C   4   9.516  -1.054  -4.743
  137    H4'    C   4           H4'        C   4   8.944   0.868  -6.388
  138    H3'    C   4           H3'        C   4   7.314   0.560  -3.866
  139    H2'    C   4           H2'        C   4   6.584   2.959  -4.331
  140   HO2'    C   4          'HO2        C   4   8.794   3.180  -5.457
  141    H1'    C   4           H1'        C   4   5.829   2.348  -6.708
  142    H41    C   4           H41        C   4   1.245  -0.566  -3.018
  143    H42    C   4           H42        C   4   0.813   1.076  -3.179
  144    H5     C   4           H5         C   4   3.534  -1.401  -3.761
  145    H6     C   4           H6         C   4   5.474  -0.753  -4.871
  146    H5'    G   5          1H5'        G   5   9.557   3.934  -3.047
  147   H5''    G   5          2H5'        G   5   9.758   4.132  -1.225
  148    H4'    G   5           H4'        G   5   8.361   5.826  -2.743
  149    H3'    G   5           H3'        G   5   7.117   4.439  -0.415
  150    H2'    G   5           H2'        G   5   5.412   6.293  -0.572
  151   HO2'    G   5          'HO2        G   5   5.659   7.830  -2.162
  152    H1'    G   5           H1'        G   5   5.070   5.462  -3.284
  153    H8     G   5           H8         G   5   6.022   2.220  -2.182
  154    H1     G   5           H1         G   5   0.203   3.608   0.208
  155    H21    G   5           H21        G   5  -0.223   5.938  -0.050
  156    H22    G   5           H22        G   5   1.044   6.967  -0.618
  157    H5'    G   6          1H5'        G   6   7.228   7.960   0.694
  158   H5''    G   6          2H5'        G   6   7.603   8.191   2.403
  159    H4'    G   6           H4'        G   6   5.486   9.246   1.750
  160    H3'    G   6           H3'        G   6   5.251   6.824   3.475
  161    H2'    G   6           H2'        G   6   3.178   7.496   4.101
  162   HO2'    G   6          'HO2        G   6   3.635  10.068   2.853
  163    H1'    G   6           H1'        G   6   2.407   7.962   1.449
  164    H8     G   6           H8         G   6   4.899   5.124   1.619
  165    H1     G   6           H1         G   6  -0.816   3.686   3.996
  166    H21    G   6           H21        G   6  -1.932   5.503   4.730
  167    H22    G   6           H22        G   6  -1.206   7.048   4.397
  168    H5'    C   7          2H5'        C   7   4.912  10.047   5.288
  169   H5''    C   7          1H5'        C   7   5.173  10.014   7.020
  170    H4'    C   7           H4'        C   7   2.765  10.145   6.642
  171    H3'    C   7           H3'        C   7   3.980   7.622   7.870
  172    H2'    C   7           H2'        C   7   1.955   7.171   8.716
  173   HO2'    C   7          'HO2        C   7   1.329   9.797   8.683
  174    H1'    C   7           H1'        C   7   0.467   7.708   6.373
  175    H41    C   7           H41        C   7   3.283   1.981   4.690
  176    H42    C   7           H42        C   7   1.830   1.541   5.370
  177    H5     C   7           H5         C   7   4.206   3.938   4.951
  178    H6     C   7           H6         C   7   3.803   6.552   5.775
  179    H5'    G   8          2H5'        G   8   2.127   9.409  10.978
  180   H5''    G   8          1H5'        G   8   3.113   9.176  12.414
  181    H4'    G   8           H4'        G   8   0.671   8.376  12.492
  182    H3'    G   8           H3'        G   8   2.914   6.238  12.488
  183    H2'    G   8           H2'        G   8   1.386   4.588  13.122
  184   HO2'    G   8          'HO2        G   8  -0.150   6.744  14.022
  185    H1'    G   8           H1'        G   8  -0.520   5.470  11.396
  186    H8     G   8           H8         G   8   2.912   5.861   9.747
  187    H1     G   8           H1         G   8   0.967  -0.209  10.104
  188    H21    G   8           H21        G   8  -1.332   1.062  12.221
  189    H22    G   8           H22        G   8  -0.843  -0.404  11.433
  190    H5'    G   9          2H5'        G   9   0.859   5.708  16.065
  191   H5''    G   9          1H5'        G   9   1.888   5.565  17.482
  192    H4'    G   9           H4'        G   9   0.471   3.606  17.408
  193    H3'    G   9           H3'        G   9   3.262   3.031  16.766
  194    H2'    G   9           H2'        G   9   2.608   0.618  16.705
  195   HO2'    G   9          'HO2        G   9   1.020   0.775  18.432
  196    H1'    G   9           H1'        G   9   0.318   1.133  15.193
  197    H8     G   9           H8         G   9   2.884   3.543  13.808
  198    H1     G   9           H1         G   9   3.367  -2.395  11.538
  199    H21    G   9           H21        G   9   1.220  -3.174  14.253
  200    H22    G   9           H22        G   9   1.782  -3.729  12.763