data_1fqq


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        33
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      12.1
    _Stereo_assign_list.Deassign_count       8
    _Stereo_assign_list.Deassign_percentage  24.2
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   11.081
    _Stereo_assign_list.Total_e_high_states  41.019
    _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  1 GLY QA 29 no   80.0  38.9 0.025 0.063 0.038  2 0 no  0.291  0  0 
       1  2 ILE QG 21 yes  95.0  32.2 0.258 0.800 0.542  3 0 yes 1.107  1 21 
       1  4 ASP QB 30 no   45.0  92.7 1.042 1.124 0.082  2 2 no  0.409  0  0 
       1  5 PRO QD  9 no  100.0  94.9 2.795 2.944 0.149  5 3 no  0.409  0  0 
       1  6 VAL QG  2 yes 100.0  47.7 1.712 3.590 1.878 11 1 yes 1.550 20 20 
       1  9 LEU QB 12 no   95.0   9.0 0.122 1.355 1.233  4 0 yes 1.081  5 29 
       1 10 LYS QB 11 no  100.0  94.3 0.975 1.034 0.059  4 0 no  0.339  0  0 
       1 12 GLY QA 10 no   60.0   1.4 0.017 1.222 1.205  4 0 yes 0.953  0 38 
       1 14 ILE QG  1 yes  85.0  50.7 0.191 0.376 0.185 12 0 no  0.508  0  2 
       1 15 CYS QB 20 no  100.0  86.0 1.761 2.049 0.287  3 0 no  0.560  0  8 
       1 16 HIS QB 19 no   60.0  20.9 0.134 0.642 0.507  3 0 yes 0.750  0 23 
       1 17 PRO QD 15 no   65.0  16.3 0.452 2.776 2.324  4 3 yes 1.810 20 20 
       1 17 PRO QG 17 no  100.0  88.7 2.300 2.593 0.292  4 4 no  0.234  0  0 
       1 18 VAL QG  3 no   75.0  73.4 0.789 1.075 0.286  9 1 yes 1.110  4  5 
       1 21 PRO QB 22 yes 100.0 100.0 0.118 0.118 0.000  3 1 no  0.000  0  0 
       1 21 PRO QD 13 no  100.0  99.0 0.970 0.980 0.010  4 1 no  0.162  0  0 
       1 23 ARG QG  4 no  100.0  98.4 1.146 1.164 0.019  6 0 no  0.112  0  0 
       1 24 TYR QB  5 no  100.0  90.6 2.713 2.993 0.280  6 1 no  0.578  0  5 
       1 27 ILE QG 33 no  100.0 100.0 1.456 1.456 0.000  1 0 no  0.016  0  0 
       1 28 GLY QA 32 no  100.0  65.7 0.640 0.974 0.335  1 0 yes 0.849  0 12 
       1 30 CYS QB 28 no   75.0  83.4 0.238 0.286 0.047  2 0 no  0.494  0  0 
       1 31 GLY QA 31 no   80.0  74.7 0.186 0.249 0.063  1 0 no  0.529  0  3 
       1 32 LEU QB 27 no   95.0  82.0 0.841 1.026 0.185  2 0 no  0.963  0  1 
       1 33 PRO QB  8 no  100.0  32.6 0.115 0.351 0.236  5 3 no  0.403  0  0 
       1 33 PRO QD 24 no  100.0 100.0 0.014 0.014 0.000  3 3 no  0.000  0  0 
       1 33 PRO QG 16 no  100.0   0.0 0.000 0.162 0.162  4 4 no  0.403  0  0 
       1 34 GLY QA 26 no  100.0   0.0 0.000 0.034 0.034  2 0 no  0.239  0  0 
       1 36 LYS QD 25 no  100.0  95.2 5.935 6.232 0.297  2 0 no  0.507  0  1 
       1 37 CYS QB  6 no  100.0  89.0 0.388 0.436 0.048  5 0 no  0.365  0  0 
       1 38 CYS QB  7 no  100.0  84.9 1.615 1.901 0.286  5 1 no  0.578  0  5 
       1 40 LYS QB 18 no   90.0 100.0 0.671 0.672 0.000  3 0 no  0.038  0  0 
       1 41 PRO QD 14 no  100.0  94.1 0.143 0.152 0.009  4 2 no  0.209  0  0 
       1 41 PRO QG 23 no  100.0 100.0 0.177 0.177 0.000  3 2 no  0.000  0  0 
    stop_

save_

