data_2g31


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _Stereo_assign_list.Swap_count           3
    _Stereo_assign_list.Swap_percentage      17.6
    _Stereo_assign_list.Deassign_count       5
    _Stereo_assign_list.Deassign_percentage  29.4
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   2.555
    _Stereo_assign_list.Total_e_high_states  6.542
    _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  3 TYR QD 16 no   30.0  99.4 0.013 0.013 0.000  4 0 no  0.038  0  0 
       1  5 GLY QA  2 yes  90.0 100.0 0.153 0.153 0.000 10 0 no  0.020  0  0 
       1  6 VAL QG 15 yes  80.0  83.5 0.110 0.131 0.022  4 0 no  0.354  0  0 
       1 16 GLY QA 14 no   65.0  32.1 0.002 0.007 0.005  4 0 no  0.145  0  0 
       1 19 PHE QD 13 no   35.0  48.7 0.010 0.021 0.011  4 0 no  0.385  0  0 
       1 22 TYR QD 12 no   45.0  75.7 0.013 0.017 0.004  4 0 no  0.291  0  0 
       1 23 LEU QD  3 no   40.0  58.9 0.708 1.201 0.493  8 0 yes 1.801  8 16 
       1 27 VAL QG 11 no  100.0 100.0 0.153 0.153 0.000  4 0 no  0.000  0  0 
       1 33 LEU QD  5 no   80.0  63.1 0.098 0.155 0.057  6 0 yes 1.229  1  4 
       1 34 VAL QG 10 no  100.0   0.0 0.000 0.000 0.000  4 0 no  0.000  0  0 
       1 37 TYR QD  9 no   15.0 100.0 0.002 0.002 0.000  4 0 no  0.000  0  0 
       1 43 GLY QA  8 no   50.0  40.5 0.004 0.010 0.006  4 0 no  0.145  0  0 
       1 45 VAL QG  1 no   85.0  65.6 0.306 0.466 0.160 10 0 yes 1.111  2  3 
       1 55 LEU QD  7 yes  75.0  74.1 1.662 2.244 0.582  4 0 yes 1.654  5 10 
       1 56 PHE QD 17 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000  0  0 
       1 57 LEU QD  4 no   60.0  38.3 0.754 1.969 1.215  6 0 yes 2.508 10 12 
       1 58 VAL QG  6 no  100.0   0.0 0.000 0.000 0.000  4 0 no  0.000  0  0 
    stop_

save_

