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
565157 2lxo 18684 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2lxo


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        40
    _Stereo_assign_list.Swap_count           7
    _Stereo_assign_list.Swap_percentage      17.5
    _Stereo_assign_list.Deassign_count       37
    _Stereo_assign_list.Deassign_percentage  92.5
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   1596.760
    _Stereo_assign_list.Total_e_high_states  2859.918
    _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  7 GLN QB 31 no   55.0 17.5   3.018  17.263  14.245  4  4 yes 4.325  40  40 
       1  7 GLN QG 30 no   45.0  0.0   0.013  35.846  35.833  4  0 yes 4.745  40  40 
       1  8 LYS QD 39 no  100.0 23.9   3.857  16.156  12.299  2  0 yes 4.286  20  20 
       1  8 LYS QE 13 no   65.0  6.7   8.877 132.243 123.366 10  8 yes 6.614 100 100 
       1  8 LYS QG 10 no   60.0  9.7   6.199  64.069  57.870 10  2 yes 5.894  80 100 
       1  9 TYR QD  3 no  100.0 74.5 225.325 302.353  77.028 18  6 yes 5.661 100 110 
       1  9 TYR QE 12 no  100.0 72.6 123.157 169.568  46.411 10  4 yes 5.646  60  60 
       1 10 TYR QB 38 no  100.0  0.0   0.000   0.004   0.004  2  0 no  0.097   0   0 
       1 10 TYR QD  2 no  100.0 78.2 272.733 348.621  75.888 22  8 yes 6.626 120 125 
       1 10 TYR QE 11 no  100.0 69.5 137.499 197.712  60.213 10  4 yes 6.744  60  60 
       1 11 CYS QB  6 no   95.0 12.7   9.052  71.293  62.241 14  8 yes 5.620 109 120 
       1 17 ILE QG 29 no   55.0  2.0   0.804  39.251  38.447  4  0 yes 6.263  40  40 
       1 18 CYS QB 28 no   85.0  0.0   0.000   4.169   4.169  4  0 yes 2.520  23  39 
       1 19 HIS QB 27 no  100.0  0.0   0.000   0.003   0.003  4  0 no  0.055   0   0 
       1 20 PRO QG 37 yes 100.0 36.8  14.872  40.405  25.532  2  0 yes 5.099  20  20 
       1 21 VAL QG 16 no   90.0  0.0   0.000  11.192  11.192  8  0 yes 2.136  60  80 
       1 22 PHE QB 22 no   75.0  0.0   0.000   3.816   3.816  6  2 yes 2.029  20  27 
       1 22 PHE QD  4 no  100.0 55.8  69.025 123.667  54.642 17  4 yes 5.973 100 100 
       1 22 PHE QE  8 no  100.0 59.7  49.117  82.266  33.149 12  2 yes 4.088  60  80 
       1 23 CYS QB 36 no  100.0  0.0   0.000   0.000   0.000  2  0 no  0.000   0   0 
       1 24 PRO QB 18 no  100.0 13.2  16.681 126.774 110.092  8  8 yes 5.903  80  80 
       1 24 PRO QG 40 yes 100.0 54.9   9.544  17.397   7.853  2  2 yes 2.915  20  20 
       1 27 TYR QB  7 no  100.0 28.5  14.454  50.681  36.227 12  2 yes 5.338  60  60 
       1 27 TYR QD  1 yes 100.0 47.7 115.393 242.067 126.675 30 12 yes 5.749 180 180 
       1 27 TYR QE  5 yes 100.0 54.7  97.829 178.740  80.911 16  6 yes 6.015 100 100 
       1 28 LYS QD 35 no   60.0 10.4   3.274  31.346  28.071  2  0 yes 6.395  20  20 
       1 28 LYS QG 15 no   80.0  0.0   0.000  30.180  30.180  8  0 yes 3.512  79  80 
       1 29 GLN QE 26 no  100.0  0.0   0.000   6.176   6.176  4  0 yes 2.807  26  35 
       1 29 GLN QG 21 yes  90.0 30.4  19.466  64.135  44.669  6  0 yes 6.000  60  60 
       1 30 ILE QG 34 no   50.0  3.2   0.442  13.651  13.209  2  0 yes 4.648  20  20 
       1 31 GLY QA 20 yes  95.0  7.3   4.055  55.770  51.714  6  0 yes 5.645  40  40 
       1 33 CYS QB 25 yes  80.0 28.0   8.540  30.453  21.913  4  0 yes 5.383  20  20 
       1 35 LEU QB 33 no   35.0  1.6   0.258  16.189  15.931  2  0 yes 4.523  20  20 
       1 36 PRO QB 24 no    0.0  0.0   0.000  12.926  12.926  4  0 yes 2.832  40  40 
       1 39 LYS QD 19 no  100.0 33.9  20.987  61.867  40.881  6  0 yes 4.833  60  60 
       1 39 LYS QE 17 no   60.0  1.3   1.016  81.181  80.164  8  4 yes 5.857  80  80 
       1 39 LYS QG  9 no  100.0 18.8  18.908 100.394  81.486 10  2 yes 5.560  80  80 
       1 40 CYS QB 14 no   55.0  5.2   0.756  14.485  13.729  8  0 yes 4.760  43  53 
       1 41 CYS QB 23 no  100.0 13.6   6.174  45.460  39.286  6  4 yes 4.850  60  60 
       1 42 LYS QD 32 no   55.0  9.1   1.833  20.152  18.319  2  0 yes 5.287  20  20 
    stop_

save_



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