data_2ltj


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _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          21
    _Stereo_assign_list.Total_e_low_states   0.001
    _Stereo_assign_list.Total_e_high_states  0.259
    _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  39 ILE QG 18 no 100.0 100.0 0.000 0.000 0.000  1 0 no 0.018 0 0 
       1  45 ILE QG 17 no 100.0   0.0 0.000 0.000 0.000  1 0 no 0.000 0 0 
       1  49 VAL QG 12 no  19.0 100.0 0.004 0.004 0.000  3 0 no 0.000 0 0 
       1  50 ILE QG  3 no   4.8  99.7 0.005 0.005 0.000 13 3 no 0.015 0 0 
       1  54 ASN QD  7 no 100.0 100.0 0.000 0.000 0.000  7 0 no 0.004 0 0 
       1  56 ASN QD 16 no 100.0 100.0 0.000 0.000 0.000  1 0 no 0.001 0 0 
       1  61 GLN QE  2 no  19.0 100.0 0.070 0.070 0.000 13 0 no 0.002 0 0 
       1  63 ASN QD  8 no   9.5  99.9 0.010 0.010 0.000  6 0 no 0.010 0 0 
       1  64 ILE QG 10 no  66.7 100.0 0.056 0.056 0.000  4 2 no 0.005 0 0 
       1  65 ILE QG  4 no   9.5   3.9 0.000 0.000 0.000 12 0 no 0.005 0 0 
       1  77 ILE QG  9 no  38.1  97.8 0.022 0.023 0.001  5 0 no 0.036 0 0 
       1  83 ASN QD 15 no   4.8 100.0 0.018 0.018 0.000  1 0 no 0.001 0 0 
       1  94 GLN QE 14 no 100.0   0.0 0.000 0.000 0.000  1 0 no 0.000 0 0 
       1  99 VAL QG  6 no  23.8 100.0 0.000 0.000 0.000  9 1 no 0.000 0 0 
       1 100 ILE QG 11 no   9.5 100.0 0.070 0.070 0.000  3 0 no 0.000 0 0 
       1 101 ASN QD  5 no 100.0 100.0 0.000 0.000 0.000 12 4 no 0.001 0 0 
       1 102 GLN QE  1 no  14.3  99.6 0.002 0.002 0.000 19 2 no 0.010 0 0 
       1 103 VAL QG 13 no 100.0   0.0 0.000 0.000 0.000  1 0 no 0.000 0 0 
    stop_

save_

