NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
561571 2lut 18540 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2lut


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        154
    _Stereo_assign_list.Swap_count           36
    _Stereo_assign_list.Swap_percentage      23.4
    _Stereo_assign_list.Deassign_count       153
    _Stereo_assign_list.Deassign_percentage  99.4
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   5898.471
    _Stereo_assign_list.Total_e_high_states  8536.521
    _Stereo_assign_list.Crit_abs_e_diff      0.100
    _Stereo_assign_list.Crit_rel_e_diff      0.000
    _Stereo_assign_list.Crit_mdls_favor_pct  75.0
    _Stereo_assign_list.Crit_sing_mdl_viol   1.000
    _Stereo_assign_list.Crit_multi_mdl_viol  0.500
    _Stereo_assign_list.Crit_multi_mdl_pct   50.0
    _Stereo_assign_list.Details              
;
Description of the tags in this list:
*  1 * NMR-STAR 3 administrative tag
*  2 * NMR-STAR 3 administrative tag
*  3 * NMR-STAR 3 administrative tag
*  4 * Number of triplets (atom-group pair and pseudo)
*  5 * Number of triplets that were swapped
*  6 * Percentage of triplets that were swapped
*  7 * Number of deassigned triplets
*  8 * Percentage of deassigned triplets
*  9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag

Description of the tags in the table below:
*  1 * Chain identifier (can be absent if none defined)
*  2 * Residue number
*  3 * Residue name
*  4 * Name of pseudoatom representing the triplet
*  5 * Ordinal number of assignment (1 is assigned first)
*  6 * 'yes' if assignment state is swapped with respect to restraint file
*  7 * Percentage of models in which the assignment with the lowest
        overall energy is favoured
*  8 * Percentage of difference between lowest and highest overall energy
        with respect to the highest overall energy
*  9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
        triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
        besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
        before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
        before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;


    loop_
       _Stereo_assign.Entity_assembly_ID
       _Stereo_assign.Comp_index_ID
       _Stereo_assign.Comp_ID
       _Stereo_assign.Pseudo_Atom_ID
       _Stereo_assign.Num
       _Stereo_assign.Swapped
       _Stereo_assign.Models_favoring_pct
       _Stereo_assign.Energy_difference_pct
       _Stereo_assign.Energy_difference
       _Stereo_assign.Energy_high_state
       _Stereo_assign.Energy_low_state
       _Stereo_assign.Constraint_count
       _Stereo_assign.Constraint_ambi_count
       _Stereo_assign.Deassigned
       _Stereo_assign.Violation_max
       _Stereo_assign.Single_mdl_crit_count
       _Stereo_assign.Multi_mdl_crit_count

       1   5 LYS QB 154 no   50.0  9.6   0.079   0.822   0.743   2  2 yes 0.721   0   5 
       1   5 LYS QG 153 no   50.0  6.0   0.047   0.791   0.743   2  2 yes 0.968   0  10 
       1   7 GLU QB 149 yes  80.0 43.2   1.324   3.065   1.740   2  0 yes 2.158   5   9 
       1  15 GLY QA 108 no   70.0 12.0   1.198   9.996   8.797   8  0 yes 3.151  24  39 
       1  17 ASP QB  68 no   80.0  6.0   1.604  26.913  25.308  18  0 yes 3.598  66  79 
       1  18 CYS QB  76 yes 100.0 26.0   7.227  27.751  20.524  16  0 yes 3.653  56  70 
       1  20 GLU QB  27 yes  80.0  3.6   2.032  56.887  54.854  30  8 yes 3.467 124 145 
       1  20 GLU QG  36 no   70.0  8.6   8.297  96.875  88.578  28 10 yes 3.832 103 122 
       1  21 TRP QB  32 no  100.0 25.3   9.255  36.516  27.261  28  4 yes 2.583  77 134 
       1  22 LEU QB  17 no   80.0 14.2   7.541  53.252  45.711  42 20 yes 3.850  63 126 
       1  22 LEU QD   8 no  100.0 42.2  52.314 123.964  71.651  52 26 yes 3.783 137 190 
       1  23 TYR QB  97 yes 100.0 31.7  14.496  45.786  31.290  12  6 yes 3.543  46  56 
       1  23 TYR QD  50 yes 100.0 64.4  95.921 148.883  52.962  24 12 yes 3.741  75 106 
       1  23 TYR QE  23 yes 100.0 72.5 350.995 484.427 133.433  36 30 yes 3.809 114 170 
       1  24 GLY QA  81 no   80.0  0.0   0.000  43.760  43.760  16  8 yes 3.789  61  74 
       1  25 SER QB  88 no  100.0 30.1  13.690  45.443  31.753  14  4 yes 2.673  40  60 
       1  26 CYS QB  93 no   90.0 29.6  14.762  49.882  35.120  12  2 yes 3.741  44  57 
       1  27 VAL QG  53 no  100.0 54.0  40.497  75.020  34.522  22  0 yes 3.785  44  79 
       1  29 ASN QB  61 no   70.0  0.0   0.000  19.707  19.707  20  0 yes 2.809  52  90 
       1  30 ASN QB 104 yes  90.0 22.4   1.967   8.778   6.811  10  0 yes 2.004  31  46 
       1  31 GLY QA 103 no   60.0  3.6   0.212   5.950   5.738  10  0 yes 1.766  28  45 
       1  32 ASP QB  67 no   60.0  9.8   2.491  25.366  22.875  18  0 yes 3.821  44  80 
       1  33 CYS QB  34 no   10.0  0.0   0.000  62.068  62.068  28  8 yes 3.170 105 139 
       1  34 GLY QA  86 no   70.0  0.9   0.140  14.975  14.834  14  0 yes 3.034  31  70 
       1  35 GLN QB  78 no   70.0  6.7   1.449  21.709  20.260  16  2 yes 2.464  60  78 
       1  35 GLN QG  92 yes  80.0 31.2   9.711  31.088  21.377  12  2 yes 3.634  40  52 
       1  36 GLY QA  45 no  100.0 22.3   6.888  30.887  23.999  24  0 yes 3.715  56  87 
       1  37 MET QB  38 yes 100.0  3.7   0.934  25.383  24.449  26  6 yes 2.374  79 123 
       1  37 MET QG  49 no   60.0 15.9  12.949  81.267  68.318  24 12 yes 3.800  75 100 
       1  38 ARG QB  42 no   40.0  0.4   0.289  71.577  71.288  26 10 yes 4.220  93 113 
       1  38 ARG QD 123 no   50.0 10.1   2.285  22.581  20.296   6  6 yes 3.051  20  25 
       1  38 ARG QG  58 no   60.0 18.5  10.511  56.818  46.307  22 14 yes 3.531  68 106 
       1  39 GLU QB  47 yes 100.0  4.6   1.679  36.366  34.687  24  8 yes 3.780  61 100 
       1  39 GLU QG  18 no   80.0 13.7  15.563 113.910  98.347  38 16 yes 3.771 168 170 
       1  40 GLY QA  55 no   80.0 24.9   8.777  35.294  26.517  22  4 yes 3.776  64  89 
       1  42 CYS QB 107 yes  90.0  7.7   0.460   5.968   5.508   8  0 yes 1.999  21  40 
       1  43 ASN QB  71 no   70.0 12.7   4.200  32.998  28.798  18  4 yes 3.655  49  74 
       1  44 GLU QB  62 no   60.0  2.2   0.940  43.338  42.398  20  2 yes 3.710  79 100 
       1  44 GLU QG  87 no   50.0  0.4   0.157  39.121  38.964  14  4 yes 3.694  57  68 
       1  45 GLN QB  24 no  100.0 26.7  13.925  52.248  38.323  34  4 yes 3.598 117 169 
       1  45 GLN QG  33 no  100.0 16.7  13.709  82.247  68.538  28  6 yes 3.749  83 140 
       1  47 ARG QB  11 no  100.0 21.1  44.218 209.533 165.315  48 28 yes 3.791 200 238 
       1  47 ARG QD  19 no  100.0 11.5  35.215 305.589 270.375  38 36 yes 3.824  98 158 
       1  47 ARG QG  15 no   90.0 18.4  29.387 159.506 130.119  46 30 yes 3.817 125 185 
       1  48 LYS QB  73 no   70.0  5.6   1.790  31.758  29.967  18 10 yes 3.079  50  77 
       1  48 LYS QD 120 no  100.0 21.6   7.052  32.600  25.548   6  4 yes 3.609  20  27 
       1  48 LYS QE 122 no   60.0  6.5   0.679  10.452   9.773   6  6 yes 2.434  16  18 
       1  48 LYS QG  22 no   60.0 19.0  15.445  81.135  65.690  36 18 yes 3.797 123 173 
       1  49 VAL QG   3 no   60.0  1.1   2.024 192.478 190.454  76 36 yes 3.810 287 321 
       1  50 LYS QB  69 no  100.0 18.6   4.091  21.960  17.869  18  2 yes 2.605  60  90 
       1  50 LYS QD 118 no   90.0 46.4  22.040  47.458  25.417   6  2 yes 3.737  30  30 
       1  50 LYS QE 117 no  100.0 38.5  20.203  52.484  32.280   6  2 yes 3.740  28  29 
       1  50 LYS QG  91 yes 100.0 41.5  15.933  38.367  22.434  12  2 yes 3.467  32  54 
       1  51 CYS QB 110 no   90.0 37.7   9.490  25.197  15.707   8  2 yes 3.559  22  37 
       1  52 ARG QB  72 no   50.0  0.4   0.108  25.395  25.287  18  6 yes 3.682  65  85 
       1  52 ARG QD  85 no   80.0 26.3  10.341  39.327  28.986  16 12 yes 3.807  33  66 
       1  52 ARG QG  41 yes 100.0 11.6   7.621  65.464  57.843  26 10 yes 4.178 101 122 
       1  53 VAL QG   5 no  100.0 34.8  56.696 162.862 106.165  68 16 yes 3.912 223 281 
       1  54 PRO QB 111 no  100.0 16.9   1.166   6.907   5.741   8  4 yes 1.089  10  20 
       1  54 PRO QD  75 no  100.0 24.6   5.759  23.439  17.680  18 16 yes 2.084  37  80 
       1  54 PRO QG  84 no  100.0 20.2   6.407  31.760  25.353  16 12 yes 3.191  30  40 
       1  56 ASN QB 128 yes  90.0  4.2   0.400   9.418   9.018   4  0 yes 2.631  20  20 
       1  57 TRP QB  90 yes  90.0 20.2   2.659  13.133  10.475  12  0 yes 2.798  28  56 
       1  58 LYS QB 148 yes  80.0 46.8   1.229   2.626   1.397   2  0 yes 2.201   4   7 
       1  58 LYS QD 147 no   50.0  5.6   0.510   9.032   8.522   2  0 yes 3.572  10  10 
       1  59 LYS QB 146 no   80.0 60.5   2.519   4.163   1.644   2  0 yes 1.690   6  10 
       1  59 LYS QD 145 no   50.0  6.4   0.365   5.712   5.347   2  0 yes 3.303   8   8 
       1  59 LYS QE 144 no   70.0 25.3   2.788  10.997   8.210   2  0 yes 3.509  10  10 
       1  59 LYS QG 143 no   50.0 22.6   0.797   3.524   2.727   2  0 yes 2.748   8   8 
       1  61 PHE QB 130 no   50.0  8.3   0.571   6.871   6.299   4  2 yes 2.621  14  20 
       1  61 PHE QD 133 no  100.0 77.6   8.821  11.369   2.548   4  4 yes 0.837   0  20 
       1  61 PHE QE 152 no  100.0 95.5   9.295   9.731   0.436   2  2 yes 0.656   0  10 
       1  62 GLY QA 142 no   60.0  9.3   0.086   0.922   0.836   2  0 yes 1.148   4  10 
       1  65 CYS QB 132 no    0.0  0.0   0.000  11.198  11.198   4  4 yes 2.986  19  20 
       1  66 LYS QB 141 no   50.0  5.8   0.065   1.120   1.055   2  0 yes 1.216   7  10 
       1  67 TYR QB  46 no   90.0 12.7   5.428  42.800  37.372  24  6 yes 3.720  81 113 
       1  67 TYR QD  57 yes  90.0 62.7  77.890 124.299  46.409  22 12 yes 5.475  82 109 
       1  67 TYR QE  30 yes  90.0 58.6 171.066 292.054 120.988  30 12 yes 6.579 103 152 
       1  68 LYS QB  79 yes  90.0 18.8   4.639  24.653  20.014  16  4 yes 3.323  41  75 
       1  68 LYS QD 106 no   60.0 25.9  11.106  42.860  31.754   8  0 yes 3.703  40  40 
       1  68 LYS QE 151 no   60.0 19.9   1.181   5.935   4.754   2  2 yes 2.357   8  10 
       1  68 LYS QG 116 no   70.0 10.8   2.710  25.098  22.389   6  2 yes 3.483  28  29 
       1  69 PHE QB  83 yes  90.0 34.5  16.637  48.253  31.616  16 10 yes 3.643  73  80 
       1  69 PHE QD  96 no  100.0 76.7  66.402  86.598  20.195  12  6 yes 2.916  54  60 
       1  69 PHE QE  98 no  100.0 54.5  65.166 119.676  54.511  12  8 yes 3.994  51  52 
       1  70 GLY QA 102 no  100.0 14.3   0.888   6.212   5.324  10  0 yes 1.770  19  46 
       1  71 ASN QB  60 no  100.0  0.5   0.153  32.912  32.760  20  0 yes 2.732  87 100 
       1  72 TRP QB  54 no  100.0 18.5   5.621  30.320  24.699  22  2 yes 2.319  71 110 
       1  73 GLY QA 105 yes 100.0  4.7   0.828  17.612  16.785  10  4 yes 2.952  26  43 
       1  74 GLU QB 109 no  100.0 70.0   6.360   9.084   2.724   8  2 yes 0.961   0  30 
       1  74 GLU QG  95 no  100.0 46.2  16.819  36.386  19.567  12  6 yes 3.331  30  42 
       1  75 CYS QB 101 no   40.0  3.9   0.826  21.374  20.548  10  0 yes 3.749  40  49 
       1  76 ASP QB  52 yes 100.0 21.6  11.389  52.785  41.396  22  0 yes 3.514  87 102 
       1  80 SER QB  51 yes  80.0  1.2   0.721  61.402  60.681  22  0 yes 3.750  92 102 
       1  82 LYS QB  80 yes 100.0 21.8   7.285  33.485  26.200  16  6 yes 4.661  30  61 
       1  82 LYS QD  12 no  100.0 12.3  15.575 126.156 110.580  48 30 yes 3.771 142 191 
       1  82 LYS QE  59 no   70.0  2.0   0.287  14.059  13.772  22 22 yes 1.600  11  54 
       1  82 LYS QG  26 no  100.0 19.4  12.087  62.308  50.221  32 18 yes 2.971  90 126 
       1  83 SER QB  37 no  100.0 20.3  15.211  75.003  59.793  26  0 yes 3.876  98 130 
       1  84 ARG QB  40 no  100.0 15.8   5.252  33.227  27.975  26  8 yes 2.635  75 101 
       1  84 ARG QG  39 no   80.0  1.9   1.057  55.721  54.664  26  8 yes 3.992  92 120 
       1  86 GLY QA  35 yes 100.0 20.5  12.540  61.113  48.572  28 10 yes 3.826 106 130 
       1  88 LEU QB  21 yes  90.0 24.4  25.904 106.137  80.232  36 14 yes 4.168  91 147 
       1  88 LEU QD   2 no  100.0 45.9 151.051 328.738 177.687  84 34 yes 3.751 263 333 
       1  89 GLN QB  63 no  100.0 16.0   3.110  19.388  16.278  20  4 yes 2.271  42  79 
       1  89 GLN QE 150 no  100.0 63.4   2.543   4.009   1.466   2  2 no  0.586   0   3 
       1  89 GLN QG  29 no   40.0  3.6   2.985  83.855  80.870  30 12 yes 3.758 105 133 
       1  90 LYS QB  89 yes  80.0 15.0   3.945  26.244  22.299  14  8 yes 3.621  32  57 
       1  90 LYS QD  82 no   80.0 16.6  10.389  62.697  52.308  16 10 yes 3.716  57  70 
       1  90 LYS QE 121 no   90.0 31.9  11.172  35.046  23.874   6  6 yes 3.517  28  29 
       1  90 LYS QG  65 no   50.0 17.1   7.289  42.733  35.443  20 10 yes 3.521  71  96 
       1  92 LEU QB  14 no   90.0 24.5  22.702  92.771  70.069  46 18 yes 3.709 122 160 
       1  92 LEU QD   9 no  100.0 48.6  83.829 172.492  88.663  50 26 yes 3.713 153 174 
       1  93 PHE QB 127 no  100.0  0.0   0.000   4.731   4.731   4  0 yes 2.279  15  19 
       1  93 PHE QD 126 no   70.0 33.7   4.399  13.046   8.647   4  0 yes 3.546  16  19 
       1  94 ASN QB 115 no   80.0  5.0   0.590  11.721  11.131   6  0 yes 2.841  21  29 
       1  95 VAL QG  70 no   60.0 16.4   7.925  48.362  40.437  18  4 yes 3.803  50  59 
       1  96 GLU QB  48 no   70.0  2.2   0.550  24.536  23.986  24 10 yes 2.601  40  96 
       1  96 GLU QG  43 no   60.0  0.1   0.065  47.057  46.992  26 14 yes 3.703  97 109 
       1  97 CYS QB  66 no   70.0  6.3   0.931  14.813  13.882  20 12 yes 2.459  26  50 
       1  98 GLN QB  25 no   70.0  0.3   0.107  30.748  30.641  32 12 yes 2.879  84 142 
       1  98 GLN QE 131 no  100.0  0.0   0.000  15.845  15.845   4  4 yes 3.521  19  20 
       1  98 GLN QG  94 no  100.0 36.7  10.246  27.889  17.643  12  4 yes 3.100  41  56 
       1  99 GLN QB  56 no  100.0 15.2   7.282  47.830  40.548  22  8 yes 3.557  54  88 
       1  99 GLN QG  28 no  100.0 48.3  71.867 148.920  77.053  30 12 yes 3.714 112 150 
       1 101 VAL QG   1 no  100.0 66.2 439.741 664.277 224.535 102 46 yes 3.793 393 466 
       1 102 SER QB  77 no   70.0  6.2   2.486  40.025  37.539  16  2 yes 3.971  66  80 
       1 103 VAL QG   4 yes 100.0 21.7  33.307 153.705 120.398  68 16 yes 5.162 241 288 
       1 105 LYS QB  10 yes 100.0 13.6  11.620  85.335  73.715  50 40 yes 3.222 118 206 
       1 105 LYS QD   6 no   60.0  7.4   4.966  66.661  61.695  62 58 yes 3.713 165 265 
       1 105 LYS QE  20 no   80.0 11.2   6.192  55.517  49.325  38 38 yes 3.471  52 118 
       1 105 LYS QG   7 yes  90.0  8.3   5.081  60.943  55.861  54 48 yes 3.326 115 204 
       1 106 PRO QB  16 yes 100.0 16.3  17.921 110.106  92.185  44 20 yes 3.355 200 210 
       1 106 PRO QD  13 no  100.0  7.9   9.735 122.819 113.084  48 38 yes 3.711 194 223 
       1 106 PRO QG  64 yes 100.0  8.3   5.751  69.205  63.453  20  8 yes 4.056  60  60 
       1 107 CYS QB 100 no  100.0 17.2   1.118   6.493   5.376  10  0 yes 1.590  26  50 
       1 110 LYS QB 114 no   40.0  0.3   0.018   6.301   6.283   6  0 yes 2.012  25  30 
       1 110 LYS QD 140 no   80.0 14.1   1.095   7.755   6.661   2  0 yes 3.422  10  10 
       1 110 LYS QE 139 no   90.0 45.3   9.098  20.097  10.999   2  0 yes 3.703  10  10 
       1 110 LYS QG 113 no  100.0 55.5  11.158  20.104   8.945   6  0 yes 2.918  24  25 
       1 111 VAL QG  99 yes 100.0 84.5  11.994  14.188   2.194  10  0 yes 1.759   4  24 
       1 112 LYS QB 138 no   60.0 32.3   0.827   2.557   1.730   2  0 yes 1.938   8  10 
       1 112 LYS QE 137 no   80.0 36.7   4.895  13.319   8.425   2  0 yes 3.531  10  10 
       1 112 LYS QG 136 no   80.0 61.0   2.048   3.361   1.312   2  0 yes 2.137   3   8 
       1 113 ASN QB 125 no   50.0 12.4   0.635   5.121   4.486   4  0 yes 2.697   9  20 
       1 114 LYS QB 119 no  100.0 51.7   3.712   7.173   3.461   6  4 yes 1.790  12  12 
       1 114 LYS QG 135 no  100.0 40.8   2.671   6.554   3.883   2  0 yes 2.804  10  10 
       1 115 PRO QB  31 yes 100.0 25.1  12.161  48.464  36.303  30 18 yes 2.411  88 138 
       1 115 PRO QD  44 yes 100.0 16.1   6.452  40.166  33.714  26 22 yes 3.052  62 110 
       1 115 PRO QG  74 no  100.0  1.0   0.135  13.984  13.849  18 14 yes 2.226  20  20 
       1 116 LYS QB 134 yes  80.0 50.9   2.099   4.128   2.029   2  0 yes 2.155  10  10 
       1 116 LYS QG 129 no   90.0 44.5   7.322  16.461   9.139   4  2 yes 2.751  19  19 
       1 117 GLY QA 112 no   80.0 57.7   2.477   4.289   1.812   6  0 yes 1.677   6  15 
       1 120 GLY QA 124 no   70.0 32.0   1.043   3.261   2.218   4  0 yes 1.768  14  18 
    stop_

save_



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