data_5w8z


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        39
    _Stereo_assign_list.Swap_count           6
    _Stereo_assign_list.Swap_percentage      15.4
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  7.7
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   4.217
    _Stereo_assign_list.Total_e_high_states  54.277
    _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 LYS QG 25 no    5.0  50.0  0.001  0.001 0.001  4 0 no  0.105  0  0 
       1  5 PRO QB 38 no  100.0   0.0  0.000  0.000 0.000  1 0 no  0.000  0  0 
       1  5 PRO QD 16 yes 100.0  49.1  0.165  0.336 0.171  6 0 no  0.358  0  0 
       1  6 LEU QB 12 no  100.0 100.0  0.000  0.000 0.000  8 2 no  0.012  0  0 
       1  6 LEU QD  5 no  100.0 100.0 11.292 11.297 0.005 12 3 no  0.090  0  0 
       1  7 SER QB 37 no   10.0 100.0  0.000  0.000 0.000  1 0 no  0.000  0  0 
       1  9 TYR QB  3 yes 100.0  86.6  0.287  0.332 0.044 14 1 no  0.361  0  0 
       1 10 LEU QB 27 no  100.0   0.0  0.000  0.000 0.000  4 1 no  0.000  0  0 
       1 10 LEU QD  1 no  100.0  99.9 14.684 14.702 0.018 16 5 no  0.301  0  0 
       1 11 GLU QB 15 no   30.0  38.3  0.001  0.003 0.002  6 0 no  0.108  0  0 
       1 13 HIS QB 10 yes 100.0  99.7  0.418  0.420 0.001  8 0 no  0.128  0  0 
       1 14 GLY QA 36 no   65.0 100.0  0.001  0.001 0.000  1 0 no  0.000  0  0 
       1 16 GLN QE 39 no  100.0 100.0  0.010  0.010 0.000  1 1 no  0.301  0  0 
       1 16 GLN QG 26 no   55.0 100.0  0.003  0.003 0.000  4 1 no  0.000  0  0 
       1 17 SER QB 19 yes  90.0  22.8  0.510  2.239 1.729  5 2 yes 1.319 17 19 
       1 19 LEU QB 17 no  100.0   0.0  0.000  0.000 0.000  6 2 no  0.000  0  0 
       1 19 LEU QD  2 no  100.0  99.9  9.294  9.302 0.009 16 7 no  0.265  0  0 
       1 23 LEU QB 30 no  100.0   0.0  0.000  0.000 0.000  2 2 no  0.000  0  0 
       1 23 LEU QD  4 no  100.0  99.4  4.085  4.110 0.026 14 6 no  0.282  0  0 
       1 25 VAL QG 24 no  100.0  98.1  3.523  3.593 0.070  4 0 no  0.369  0  0 
       1 27 GLN QG  8 no   95.0   0.1  0.002  1.827 1.824 10 2 yes 1.508  2  4 
       1 28 SER QB 35 no   85.0  72.1  0.031  0.043 0.012  1 0 no  0.291  0  0 
       1 31 SER QB 34 no   70.0 100.0  0.005  0.005 0.000  1 0 no  0.000  0  0 
       1 33 MET QG 23 no   90.0  49.2  0.166  0.338 0.172  4 0 yes 1.141  1  2 
       1 34 VAL QG 22 no  100.0   8.6  0.004  0.048 0.044  4 0 no  0.334  0  0 
       1 41 ASP QB 29 no    5.0  50.0  0.000  0.000 0.000  3 0 no  0.061  0  0 
       1 44 LEU QB 21 no  100.0   0.0  0.000  0.000 0.000  4 0 no  0.000  0  0 
       1 44 LEU QD  7 no  100.0  97.7  1.798  1.841 0.042 10 0 no  0.331  0  0 
       1 45 TYR QB  6 yes 100.0  99.1  0.155  0.156 0.001 11 5 no  0.099  0  0 
       1 47 ASP QB 28 no  100.0   0.0  0.000  0.000 0.000  3 0 no  0.000  0  0 
       1 49 ARG QB 13 no    0.0   0.0  0.000  0.001 0.001  8 5 no  0.099  0  0 
       1 50 VAL QG  9 no  100.0  99.7  1.324  1.328 0.004  9 1 no  0.164  0  0 
       1 51 GLU QB 33 no    5.0 100.0  0.001  0.001 0.000  1 0 no  0.000  0  0 
       1 52 CYS QB 11 yes 100.0 100.0  0.593  0.593 0.000  8 2 no  0.000  0  0 
       1 54 GLU QB 32 no  100.0   0.0  0.000  0.000 0.000  1 0 no  0.000  0  0 
       1 54 GLU QG 20 no   40.0  75.2  0.011  0.015 0.004  4 0 no  0.512  0  1 
       1 55 LEU QD 18 no  100.0  98.8  1.510  1.528 0.018  5 0 no  0.318  0  0 
       1 56 ARG QB 31 no   35.0 100.0  0.005  0.005 0.000  1 0 no  0.000  0  0 
       1 59 VAL QG 14 no   85.0  91.2  0.180  0.198 0.017  6 0 no  0.272  0  0 
    stop_

save_

