data_2iwj


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      12.5
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  18.8
    _Stereo_assign_list.Model_count          30
    _Stereo_assign_list.Total_e_low_states   2.369
    _Stereo_assign_list.Total_e_high_states  27.254
    _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  6 GLN QB  8 no  100.0  94.9 3.583 3.776 0.193  7 0 no  0.994 0  4 
       1  7 GLY QA 15 yes 100.0  90.4 0.125 0.138 0.013  4 0 no  0.156 0  0 
       1  8 CYS QB  1 no  100.0  88.9 4.077 4.586 0.509 13 0 yes 0.877 0 23 
       1  9 TRP QB  3 no   96.7  93.0 1.377 1.481 0.104  8 0 no  0.774 0  5 
       1 10 LYS QB 14 no  100.0  99.4 1.028 1.034 0.006  4 0 no  0.244 0  0 
       1 11 CYS QB  2 no   96.7  86.5 1.679 1.941 0.262  9 0 no  0.972 0 12 
       1 12 GLY QA  7 yes 100.0 100.0 0.406 0.406 0.000  7 0 no  0.009 0  0 
       1 13 LYS QB  9 no  100.0  96.0 0.961 1.001 0.040  6 0 no  0.330 0  0 
       1 15 GLY QA 13 no  100.0  94.6 0.009 0.009 0.000  4 0 no  0.050 0  0 
       1 16 HIS QB  6 no  100.0  88.2 5.898 6.690 0.792  7 0 yes 1.095 3 29 
       1 20 LYS QB 12 no  100.0  97.4 0.830 0.853 0.022  4 0 no  0.332 0  0 
       1 21 CYS QB  5 no  100.0  81.7 1.581 1.935 0.355  7 0 yes 0.896 0 16 
       1 22 PRO QB 11 no  100.0  99.2 1.591 1.605 0.013  4 0 no  0.481 0  0 
       1 23 GLU QB 10 no   83.3  94.2 0.374 0.397 0.023  4 0 no  0.281 0  0 
       1 23 GLU QG 16 no   73.3  23.6 0.001 0.004 0.003  2 0 no  0.250 0  0 
       1 25 GLN QB  4 no  100.0  97.6 1.364 1.396 0.033  7 0 no  0.589 0  1 
    stop_

save_

