data_4uzw


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        27
    _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   0.004
    _Stereo_assign_list.Total_e_high_states  48.415
    _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 TYR QB 12 no 100.0 100.0  0.111  0.111 0.000 20  5 no 0.001 0 0 
       1  7 LEU QB 11 no 100.0  99.9  0.324  0.324 0.000 21  7 no 0.017 0 0 
       1  7 LEU QD  6 no 100.0 100.0  0.239  0.239 0.000 29 11 no 0.005 0 0 
       1 11 GLN QB 17 no 100.0   0.0  0.000  0.000 0.000 18  7 no 0.003 0 0 
       1 11 GLN QE 22 no 100.0   0.0  0.000  0.000 0.000 14  7 no 0.000 0 0 
       1 12 LEU QB  9 no 100.0 100.0  0.910  0.910 0.000 22  9 no 0.016 0 0 
       1 12 LEU QD  3 no 100.0 100.0  8.997  8.997 0.000 51 16 no 0.000 0 0 
       1 15 LEU QB  8 no 100.0  96.8  0.000  0.000 0.000 22  8 no 0.016 0 0 
       1 15 LEU QD  7 no 100.0 100.0  1.340  1.340 0.000 28  9 no 0.007 0 0 
       1 16 LEU QB 13 no 100.0  99.9  0.815  0.816 0.001 20  7 no 0.057 0 0 
       1 16 LEU QD  4 no 100.0 100.0  2.224  2.224 0.000 49 15 no 0.015 0 0 
       1 19 ARG QB 18 no 100.0   0.0  0.000  0.000 0.000 17  3 no 0.024 0 0 
       1 20 ASN QD 26 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.000 0 0 
       1 21 LEU QB 16 no 100.0 100.0  0.275  0.275 0.000 18  6 no 0.000 0 0 
       1 21 LEU QD  5 no 100.0 100.0  2.685  2.685 0.000 44 12 no 0.002 0 0 
       1 26 LEU QD 19 no 100.0 100.0  2.006  2.006 0.000 15  1 no 0.005 0 0 
       1 28 ASN QD 21 no  70.0 100.0  1.128  1.128 0.000 14  1 no 0.005 0 0 
       1 29 GLU QB 15 no  85.0 100.0  0.020  0.020 0.000 18  1 no 0.004 0 0 
       1 30 LEU QB 14 no 100.0  99.8  0.783  0.785 0.002 19  8 no 0.056 0 0 
       1 30 LEU QD  2 no 100.0 100.0 19.679 19.679 0.000 57 11 no 0.015 0 0 
       1 32 GLN QE 25 no 100.0   0.0  0.000  0.000 0.000  6  0 no 0.004 0 0 
       1 33 ARG QB 20 no  70.0 100.0  0.013  0.013 0.000 14  1 no 0.000 0 0 
       1 34 LEU QB 10 no 100.0 100.0  1.913  1.913 0.000 21  4 no 0.004 0 0 
       1 34 LEU QD  1 no 100.0 100.0  4.566  4.566 0.000 64 25 no 0.002 0 0 
       1 38 ASP QB 23 no 100.0 100.0  0.385  0.385 0.000 10  0 no 0.000 0 0 
       1 39 GLU QB 24 no 100.0   0.0  0.000  0.000 0.000  7  0 no 0.000 0 0 
       1 50 GLN QE 27 no 100.0   0.0  0.000  0.000 0.000  4  0 no 0.000 0 0 
    stop_

save_

