data_2jqo


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        21
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.008
    _Stereo_assign_list.Total_e_high_states  20.883
    _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  12 LYS QG 21 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  16 LEU QD 12 no  80.0  99.8 0.740 0.742 0.002 14 2 no 0.088 0 0 
       1  17 VAL QG 14 no 100.0 100.0 1.497 1.497 0.000 10 0 no 0.050 0 0 
       1  20 VAL QG  3 no 100.0 100.0 6.846 6.848 0.002 25 5 no 0.082 0 0 
       1  22 LEU QD 13 no  65.0  99.8 0.100 0.100 0.000 13 0 no 0.050 0 0 
       1  29 ILE QG 20 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  30 LEU QD  5 no 100.0 100.0 0.698 0.698 0.000 21 6 no 0.019 0 0 
       1  37 PRO QD 19 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  38 GLY QA 18 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  44 LEU QD 11 no  95.0 100.0 0.673 0.673 0.000 15 0 no 0.000 0 0 
       1  49 LEU QD 10 no  45.0  99.3 0.068 0.069 0.001 17 0 no 0.062 0 0 
       1  58 VAL QG  4 no 100.0  99.9 2.014 2.015 0.001 21 2 no 0.064 0 0 
       1  60 VAL QG  7 no 100.0 100.0 0.054 0.054 0.000 19 5 no 0.012 0 0 
       1  62 LEU QD  2 no 100.0 100.0 2.707 2.708 0.001 27 5 no 0.048 0 0 
       1  71 LEU QD  1 no  10.0  98.4 0.052 0.052 0.001 28 7 no 0.048 0 0 
       1  79 VAL QG  6 no 100.0 100.0 3.033 3.033 0.000 19 2 no 0.033 0 0 
       1  96 LYS QD 17 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  96 LYS QG 16 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.029 0 0 
       1  99 LEU QD  8 no 100.0  99.9 0.807 0.808 0.001 18 0 no 0.083 0 0 
       1 100 LEU QD  9 no  95.0 100.0 1.585 1.585 0.000 17 0 no 0.028 0 0 
       1 101 LEU QD 15 no 100.0   0.0 0.000 0.000 0.000  5 0 no 0.000 0 0 
    stop_

save_

