data_2mek


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        35
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      5.7
    _Stereo_assign_list.Deassign_count       25
    _Stereo_assign_list.Deassign_percentage  71.4
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   83.172
    _Stereo_assign_list.Total_e_high_states  173.971
    _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  4 LEU QB 13 no  100.0 64.6  3.939  6.102  2.163 18 6 yes 0.935  0  60 
       1  4 LEU QD  9 no  100.0 85.2 11.646 13.677  2.031 20 5 yes 1.132  5  49 
       1  5 VAL QG  3 no   75.0  7.2  0.216  3.011  2.794 23 2 yes 1.370 20  21 
       1 10 ASP QB 33 no   85.0  5.3  0.011  0.201  0.191  4 0 no  0.675  0   9 
       1 16 VAL QG  2 no  100.0 62.3  5.801  9.317  3.516 24 0 yes 1.082  5 115 
       1 17 ASN QB 30 no   80.0  3.5  0.142  4.076  3.934  8 0 yes 1.289 32  80 
       1 20 LEU QB 16 no   75.0  1.2  0.057  4.592  4.535 15 1 yes 1.392 40  80 
       1 28 ILE QG  4 no   60.0  7.9  1.256 15.853 14.598 22 2 yes 2.590 69 165 
       1 31 LEU QB  1 no  100.0 34.9  4.936 14.140  9.204 25 7 yes 5.768 45 106 
       1 31 LEU QD  7 no  100.0 89.5 13.544 15.135  1.590 21 5 yes 0.815  0  60 
       1 36 GLU QG 10 no  100.0 63.4  4.415  6.961  2.546 19 1 yes 1.136 20  60 
       1 39 PHE QB 18 yes  95.0 17.9  0.919  5.144  4.226 14 0 yes 1.407 25  98 
       1 41 ASN QB 21 no  100.0 42.2  0.398  0.943  0.545 13 1 yes 0.721  0  17 
       1 45 LEU QB 25 no  100.0 72.3  0.375  0.518  0.143 11 5 no  0.313  0   0 
       1 45 LEU QD 15 no  100.0 91.0  3.389  3.726  0.337 16 6 no  0.412  0   0 
       1 50 ASN QB 24 no  100.0 84.4  0.406  0.481  0.075 11 2 no  0.756  0  12 
       1 51 VAL QG 11 no  100.0 38.6  1.832  4.750  2.918 19 2 yes 1.043  1  66 
       1 52 PRO QB 31 no   65.0 24.6  0.260  1.057  0.797  6 0 yes 0.600  0  47 
       1 57 HIS QB 32 no   80.0 74.4  0.087  0.117  0.030  6 1 no  0.468  0   0 
       1 58 SER QB 23 no   90.0 55.1  0.695  1.260  0.565 11 1 yes 0.673  0  19 
       1 59 SER QB 29 no   95.0 86.6  1.191  1.375  0.184  9 0 no  0.651  0   1 
       1 68 LEU QB 12 no  100.0 20.2  0.344  1.708  1.364 18 4 yes 0.780  0  28 
       1 68 LEU QD  5 no  100.0 36.3  2.058  5.671  3.613 22 3 yes 1.095 38  69 
       1 69 ASN QB 19 no  100.0 10.8  0.055  0.513  0.458 14 1 yes 0.542  0  11 
       1 71 TRP QB 20 no  100.0  6.0  0.184  3.072  2.888 13 0 yes 1.009  2  80 
       1 72 VAL QG  6 no  100.0 88.0 14.079 16.004  1.925 21 0 yes 1.145  2  66 
       1 75 ILE QG 17 no   60.0 26.2  0.510  1.944  1.434 14 0 yes 1.131  5  14 
       1 77 GLU QB 27 no   35.0 13.0  0.666  5.121  4.454 10 0 yes 2.476 22  43 
       1 78 ASP QB 34 no   70.0 17.6  0.003  0.016  0.013  3 0 no  0.379  0   0 
       1 82 ASP QB 22 no   70.0 52.8  0.367  0.695  0.328 12 0 no  0.715  0   2 
       1 83 TYR QB 28 yes  90.0 42.1  0.236  0.560  0.324  9 0 no  0.774  0   4 
       1 84 CYS QB 14 no   80.0 20.3  0.327  1.614  1.287 16 0 yes 1.139  5  25 
       1 88 VAL QG  8 no   95.0 69.1 16.339 23.662  7.323 20 1 yes 3.708 40 102 
       1 95 TRP QB 26 no   85.0  4.2  0.037  0.873  0.836 10 0 yes 0.965  0  20 
       1 99 SER QB 35 no   60.0 94.4  0.078  0.083  0.005  1 0 no  0.218  0   0 
    stop_

save_

