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
605101 2n3l 25650 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2n3l


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        63
    _Stereo_assign_list.Swap_count           9
    _Stereo_assign_list.Swap_percentage      14.3
    _Stereo_assign_list.Deassign_count       35
    _Stereo_assign_list.Deassign_percentage  55.6
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   89.524
    _Stereo_assign_list.Total_e_high_states  171.277
    _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 VAL QG 63 no   50.0  16.3  0.132  0.810 0.678  1 0 yes 2.190  5  10 
       1  6 ILE QG 62 no  100.0   0.0  0.000  0.000 0.000  1 0 no  0.000  0   0 
       1  7 ARG QG 61 no  100.0   0.0  0.000  0.000 0.000  1 0 no  0.000  0   0 
       1  8 GLU QB 21 no   55.0   2.4  0.012  0.481 0.470  7 0 yes 1.403  4   9 
       1 10 VAL QG 20 no   55.0  24.3  0.652  2.685 2.033  7 0 yes 2.329 11  21 
       1 11 SER QB 36 no   70.0  50.4  0.527  1.045 0.518  5 0 yes 1.568  6  17 
       1 12 ARG QG 46 no   85.0   0.3  0.000  0.011 0.011  3 0 no  0.311  0   0 
       1 13 ILE QG 45 no   70.0  11.6  0.345  2.983 2.638  3 0 yes 2.778 13  29 
       1 15 VAL QG 22 no   40.0  66.6  0.408  0.613 0.205  7 1 yes 1.336  8   8 
       1 16 GLY QA 48 no  100.0  77.0  2.183  2.834 0.651  3 1 no  0.466  0   0 
       1 18 LEU QB 49 yes  95.0  46.6  0.619  1.327 0.708  3 3 no  0.742  0   2 
       1 18 LEU QD 35 yes  85.0   7.7  0.156  2.034 1.878  5 0 yes 2.800 10  14 
       1 19 PRO QB 60 no   15.0 100.0  0.001  0.001 0.000  1 0 no  0.000  0   0 
       1 19 PRO QD 56 no  100.0  77.2  0.033  0.043 0.010  2 2 no  0.742  0   2 
       1 21 HIS QB 59 yes  75.0  81.0  0.133  0.165 0.031  1 0 no  0.516  0   2 
       1 22 VAL QG 15 no   75.0  63.1  4.902  7.775 2.873  8 3 yes 1.731 13  27 
       1 23 SER QB 19 no   50.0  53.6  0.059  0.110 0.051  7 0 no  0.544  0   2 
       1 25 ARG QB 25 no   80.0  28.3  0.059  0.208 0.149  6 0 no  0.730  0   9 
       1 26 ASP QB  5 no   80.0  14.3  0.512  3.583 3.071 14 2 yes 1.562  8  33 
       1 27 VAL QG  2 yes  75.0  38.8  2.927  7.551 4.624 22 5 yes 2.645 33  71 
       1 28 GLU QB  4 no   95.0  43.7  3.615  8.268 4.652 14 2 yes 3.512 20  50 
       1 29 ASN QB 40 no   30.0  49.0  0.175  0.358 0.183  4 0 no  0.729  0   7 
       1 31 PHE QB 34 no   95.0  72.7  1.468  2.018 0.550  5 0 yes 2.117  3  11 
       1 32 ARG QB 33 no   90.0  43.2  0.031  0.073 0.041  5 0 no  0.689  0   2 
       1 32 ARG QG 28 no   45.0  15.7  0.976  6.205 5.230  6 1 yes 2.607 24  34 
       1 33 LYS QB 54 no  100.0   0.0  0.000  0.001 0.001  2 0 no  0.080  0   0 
       1 33 LYS QG 18 yes 100.0  63.0  9.565 15.183 5.618  7 0 yes 3.182 27  31 
       1 34 TYR QB 32 yes 100.0  39.2  0.726  1.851 1.125  5 0 yes 2.261  8  12 
       1 35 GLY QA 53 no   65.0  12.8  0.119  0.923 0.805  2 0 yes 1.341  7  20 
       1 36 ASN QB 27 no   65.0  64.6  0.554  0.859 0.304  6 1 yes 2.013  4  12 
       1 38 LEU QD  8 no   65.0  26.7  0.411  1.539 1.127 12 3 yes 1.663 10  26 
       1 39 LYS QB 47 no   75.0  57.0  1.437  2.521 1.084  3 1 no  0.850  0   5 
       1 40 CYS QB 14 no   55.0  12.5  0.211  1.697 1.486  8 1 yes 1.021  1  13 
       1 41 ASP QB  9 no   90.0  59.4  3.764  6.340 2.576 10 2 yes 2.601 10  41 
       1 42 VAL QG  1 no   60.0  36.7  2.494  6.788 4.294 27 0 yes 2.727 35 124 
       1 43 LYS QB 17 no  100.0  82.7  1.494  1.807 0.313  7 0 yes 0.732  0  12 
       1 44 LYS QB 16 no   80.0  59.5  1.390  2.337 0.947  7 0 yes 2.053  4  14 
       1 46 VAL QG 44 no    5.0 100.0  0.000  0.000 0.000  3 0 no  0.000  0   0 
       1 51 PHE QB 52 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000  0   0 
       1 54 ILE QG 11 no  100.0  71.0  3.296  4.641 1.345  9 2 yes 2.002  7  25 
       1 55 GLU QG 51 no   80.0   8.2  0.022  0.265 0.243  2 0 yes 1.117  1  10 
       1 56 PHE QB 58 no  100.0 100.0  0.002  0.002 0.000  1 0 no  0.144  0   0 
       1 57 GLU QG 12 yes  75.0  63.4  1.371  2.163 0.792  9 5 yes 2.415  4   8 
       1 58 ASP QB 26 no   55.0  57.2  0.885  1.547 0.662  6 1 yes 1.335  2  18 
       1 61 ASP QB 39 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.000  0   0 
       1 64 ASP QB 43 no  100.0  23.8  0.003  0.014 0.010  3 0 no  0.186  0   0 
       1 67 LYS QD  6 no  100.0  78.8 18.173 23.056 4.883 12 2 yes 1.787 18  41 
       1 68 GLU QG  3 no   70.0  13.6  1.108  8.145 7.037 15 2 yes 2.666 40 142 
       1 70 ASP QB 10 no  100.0  40.3  4.868 12.083 7.214  9 2 yes 2.745 29  59 
       1 72 CYS QB 24 no   70.0  34.4  2.343  6.801 4.458  7 2 yes 2.773 19  21 
       1 73 ASP QB 42 no  100.0  14.9  0.007  0.049 0.042  3 0 no  0.559  0   1 
       1 75 GLU QG 31 no   85.0  75.8  0.907  1.197 0.290  5 0 no  0.979  0  12 
       1 76 GLY QA 55 no  100.0  48.6  0.798  1.642 0.844  2 1 no  0.846  0  13 
       1 77 ASN QB 13 yes  85.0  49.6  1.184  2.385 1.201  8 1 yes 1.387 13  22 
       1 78 LYS QB 30 no   95.0  71.0  0.001  0.002 0.001  5 0 no  0.191  0   0 
       1 79 LEU QD 57 no   70.0  79.0  0.354  0.449 0.094  1 0 no  0.685  0   4 
       1 80 ARG QD 37 yes  75.0  13.2  0.206  1.566 1.360  5 1 yes 1.970  5   5 
       1 81 VAL QG  7 no   55.0   8.4  0.368  4.391 4.023 12 3 yes 2.451 22  53 
       1 82 GLU QB 23 no   75.0  48.4  3.552  7.336 3.783  7 2 yes 2.892 17  35 
       1 82 GLU QG 29 no   35.0  70.1  0.134  0.192 0.057  5 0 no  0.547  0   2 
       1 85 PHE QB 50 no   10.0   1.7  0.000  0.001 0.001  2 0 no  0.097  0   0 
       1 86 ASN QB 41 no   90.0  90.4  0.064  0.071 0.007  3 0 no  0.201  0   0 
       1 88 ARG QB 38 no   35.0   5.4  0.014  0.257 0.243  4 0 no  0.684  0   9 
    stop_

save_



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