data_1pb5


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       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          16
    _Stereo_assign_list.Total_e_low_states   0.527
    _Stereo_assign_list.Total_e_high_states  23.670
    _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 CYS QB 13 no 100.0  96.7 0.670 0.693 0.023 16  0 no 0.140 0 0 
       1  6 LEU QB 15 no 100.0 100.0 0.919 0.919 0.000 15  0 no 0.015 0 0 
       1  9 CYS QB 20 no 100.0  99.7 2.686 2.694 0.008 12  2 no 0.078 0 0 
       1 12 ASP QB 10 no 100.0   3.3 0.004 0.108 0.105 18  2 no 0.276 0 0 
       1 15 ASN QB 16 no 100.0  92.6 0.433 0.468 0.035 15  6 no 0.180 0 0 
       1 15 ASN QD  7 no 100.0  99.8 1.266 1.269 0.002 20  6 no 0.065 0 0 
       1 16 LYS QB 19 no 100.0  99.8 0.408 0.409 0.001 13  5 no 0.040 0 0 
       1 16 LYS QD 21 no 100.0 100.0 2.124 2.124 0.000  7  5 no 0.020 0 0 
       1 16 LYS QE 22 no 100.0   0.0 0.000 0.000 0.000  3  3 no 0.000 0 0 
       1 16 LYS QG 18 no 100.0  96.0 0.626 0.652 0.026 14  8 no 0.122 0 0 
       1 18 CYS QB  9 no 100.0  97.6 1.257 1.288 0.031 19  5 no 0.176 0 0 
       1 21 GLN QE 14 no 100.0  99.3 0.124 0.125 0.001 15  0 no 0.068 0 0 
       1 22 CYS QB  6 no 100.0  99.3 1.023 1.031 0.008 20  6 no 0.083 0 0 
       1 23 ASN QB  1 no 100.0  88.4 0.138 0.156 0.018 26  9 no 0.097 0 0 
       1 23 ASN QD  8 no 100.0  97.4 2.473 2.539 0.065 20  8 no 0.236 0 0 
       1 24 ASN QB  5 no 100.0  78.6 0.247 0.314 0.067 23  6 no 0.179 0 0 
       1 24 ASN QD  4 no 100.0  99.8 1.660 1.663 0.003 25 10 no 0.053 0 0 
       1 25 HIS QB  2 no 100.0  98.4 3.940 4.003 0.062 25  2 no 0.204 0 0 
       1 27 CYS QB 12 no 100.0  99.9 2.360 2.363 0.003 17  4 no 0.063 0 0 
       1 30 ASP QB  3 no 100.0  84.3 0.264 0.313 0.049 25  9 no 0.186 0 0 
       1 33 ASP QB 11 no 100.0  95.2 0.322 0.338 0.016 17  2 no 0.123 0 0 
       1 34 CYS QB 17 no 100.0  98.8 0.199 0.202 0.003 15  7 no 0.071 0 0 
    stop_

save_

