data_1hdl


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        41
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      9.8
    _Stereo_assign_list.Deassign_count       6
    _Stereo_assign_list.Deassign_percentage  14.6
    _Stereo_assign_list.Model_count          21
    _Stereo_assign_list.Total_e_low_states   23.745
    _Stereo_assign_list.Total_e_high_states  64.799
    _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  2 ASN QB 29 no    4.8 100.0 0.000  0.000 0.000  3 0 no  0.000  0   0 
       1  3 GLU QB 41 no  100.0   0.0 0.000  0.000 0.000  1 0 no  0.000  0   0 
       1  5 GLN QB 24 yes  85.7  51.2 0.120  0.234 0.114  4 0 yes 1.177  1   2 
       1 11 PHE QB  7 no   95.2  22.2 0.605  2.726 2.121  8 2 yes 2.034 14  14 
       1 12 GLN QE 36 no  100.0   0.0 0.000  0.000 0.000  2 0 no  0.000  0   0 
       1 14 PHE QB 14 no  100.0  84.2 1.955  2.322 0.367  6 2 no  0.092  0   0 
       1 15 MET QB  6 no   33.3   9.7 0.179  1.842 1.663  8 1 no  0.864  0  12 
       1 15 MET QG  5 no   66.7  40.3 0.725  1.798 1.072  8 0 yes 1.348 11  21 
       1 16 LYS QG 40 no   85.7  78.0 0.073  0.094 0.021  1 0 no  0.709  0   3 
       1 17 ASN QB  3 no  100.0  99.9 0.390  0.390 0.000 11 4 no  0.020  0   0 
       1 17 ASN QD 10 no   38.1 100.0 0.746  0.746 0.000  7 4 no  0.018  0   0 
       1 18 GLY QA 23 no  100.0 100.0 0.052  0.052 0.000  4 0 no  0.259  0   0 
       1 19 LYS QB 35 no   33.3  93.8 0.006  0.006 0.000  2 0 no  0.050  0   0 
       1 20 LEU QB 30 yes 100.0  93.4 1.479  1.583 0.104  3 1 no  0.853  0   4 
       1 20 LEU QD  1 no   66.7  38.7 4.744 12.253 7.509 20 4 yes 3.378 78 115 
       1 23 PRO QB 39 no  100.0   0.0 0.000  0.000 0.000  1 0 no  0.000  0   0 
       1 23 PRO QD 34 no   95.2  99.8 0.026  0.027 0.000  2 0 no  0.019  0   0 
       1 24 GLN QE 28 no  100.0 100.0 1.833  1.833 0.000  3 0 no  0.029  0   0 
       1 24 GLN QG 33 no   76.2  97.2 0.666  0.685 0.019  2 0 no  0.572  0   1 
       1 27 LYS QB 15 no  100.0  99.8 0.696  0.697 0.001  5 0 no  0.042  0   0 
       1 27 LYS QG 27 no   52.4   7.4 0.001  0.009 0.008  3 0 no  0.186  0   0 
       1 28 PHE QB 22 no  100.0  99.9 0.795  0.795 0.000  4 0 no  0.055  0   0 
       1 29 PHE QB 21 no    4.8 100.0 0.000  0.000 0.000  4 0 no  0.000  0   0 
       1 30 GLN QE 37 no  100.0 100.0 0.084  0.084 0.000  2 2 no  0.502  0   1 
       1 30 GLN QG 13 no   61.9  40.9 0.140  0.342 0.202  6 2 no  0.804  0   6 
       1 31 SER QB 26 no   33.3  40.5 0.078  0.192 0.114  3 0 no  0.815  0   4 
       1 32 LEU QD 25 no   66.7  86.8 4.729  5.450 0.721  3 0 yes 2.205  4   9 
       1 34 GLY QA  4 no  100.0  99.8 1.899  1.902 0.003 10 3 no  0.068  0   0 
       1 36 MET QB 12 yes 100.0  99.8 1.845  1.849 0.004  6 0 no  0.077  0   0 
       1 36 MET QG 32 no  100.0   0.0 0.000  0.000 0.000  2 0 no  0.018  0   0 
       1 37 PHE QB  8 no  100.0  99.9 4.673  4.676 0.003  8 3 no  0.080  0   0 
       1 38 ILE QG 20 no   57.1  97.0 0.017  0.017 0.001  4 0 no  0.100  0   0 
       1 39 ASN QB 19 no  100.0   0.0 0.000  0.000 0.000  4 0 no  0.000  0   0 
       1 39 ASN QD 18 no  100.0 100.0 0.993  0.993 0.000  4 0 no  0.023  0   0 
       1 40 LYS QB 11 no   71.4  20.8 0.014  0.066 0.052  6 0 no  0.564  0   2 
       1 41 CYS QB  2 no  100.0  99.7 0.330  0.331 0.001 11 0 no  0.035  0   0 
       1 46 MET QG 17 no  100.0  68.1 5.572  8.177 2.606  5 1 no  0.029  0   0 
       1 47 ILE QG 31 yes 100.0 100.0 0.509  0.509 0.000  2 0 no  0.004  0   0 
       1 48 LEU QD  9 no   66.7  44.0 4.721 10.740 6.019  7 4 yes 2.208 40  61 
       1 49 GLU QB 38 no  100.0   0.0 0.000  0.000 0.000  1 0 no  0.000  0   0 
       1 49 GLU QG 16 no   38.1  26.1 0.360  1.378 1.018  5 1 no  0.860  0  10 
    stop_

save_

