data_2juu


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        22
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  13.6
    _Stereo_assign_list.Model_count          15
    _Stereo_assign_list.Total_e_low_states   56.627
    _Stereo_assign_list.Total_e_high_states  82.388
    _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  4 GLU QB 13 no  86.7   0.0  0.000 28.312 28.312  8  4 yes 3.381 30 30 
       2  1 PHE QB 22 no 100.0   0.0  0.000  0.000  0.000  2  0 no  0.000  0  0 
       2  2 VAL QG 19 no 100.0   0.0  0.000  0.000  0.000  4  0 no  0.000  0  0 
       2  3 ASN QB 18 no 100.0   0.0  0.000  0.004  0.004  4  0 no  0.189  0  0 
       2  4 GLN QB 17 no 100.0 100.0  0.141  0.141  0.000  4  0 no  0.000  0  0 
       2  5 HIS QB 11 no 100.0  94.8  0.060  0.064  0.003 10  4 no  0.099  0  0 
       2  6 LEU QB  6 no 100.0   0.0  0.000  0.000  0.000 14 10 no  0.000  0  0 
       2  6 LEU QD  4 no 100.0   0.0  0.000  0.000  0.000 17 12 no  0.000  0  0 
       2  7 CYS QB 16 no 100.0  99.9  0.083  0.083  0.000  4  0 no  0.025  0  0 
       2 10 ASP QB  5 no 100.0 100.0  0.889  0.889  0.000 16  8 no  0.000  0  0 
       2 11 LEU QB 12 no 100.0   0.0  0.000  0.000  0.000 10  6 no  0.000  0  0 
       2 11 LEU QD  3 no 100.0  89.4  5.515  6.165  0.651 21  8 yes 0.786  0 22 
       2 12 VAL QG  1 no 100.0  99.0  0.051  0.051  0.001 22  6 no  0.087  0  0 
       2 13 GLU QB 14 no 100.0  97.4  0.541  0.555  0.014  6  0 no  0.131  0  0 
       2 15 LEU QB  8 no  86.7 100.0  0.003  0.003  0.000 12  8 no  0.000  0  0 
       2 15 LEU QD  2 no 100.0  39.4 17.985 45.610 27.625 21  8 yes 4.106 30 30 
       2 16 TYR QB  9 no 100.0  97.5  0.492  0.505  0.013 10  2 no  0.142  0  0 
       2 17 LEU QB 10 no 100.0   0.0  0.000  0.000  0.000 10  4 no  0.000  0  0 
       2 17 LEU QD 15 no  13.3 100.0  0.000  0.000  0.000  6  4 no  0.000  0  0 
       2 18 VAL QG  7 no  40.0 100.0  0.000  0.000  0.000 12  0 no  0.000  0  0 
       2 19 CYS QB 21 no 100.0   0.0  0.000  0.004  0.004  2  0 no  0.091  0  0 
       2 21 GLU QB 20 no 100.0   0.0  0.000  0.000  0.000  2  0 no  0.000  0  0 
    stop_

save_

