data_2n4r


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        52
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      1.9
    _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   0.648
    _Stereo_assign_list.Total_e_high_states  19.903
    _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  1 GLY QA  51 no  100.0   0.0 0.000 0.000 0.000  1  0 no 0.000 0 0 
       1  5 VAL QG  26 no   65.0 100.0 1.846 1.846 0.000  5  1 no 0.012 0 0 
       1  6 SER QB  44 no    5.0  41.0 0.000 0.000 0.000  2  0 no 0.018 0 0 
       1  7 GLU QB  14 no   60.0 100.0 0.364 0.364 0.000  8  3 no 0.017 0 0 
       1  7 GLU QG  28 no   10.0  99.7 0.001 0.001 0.000  5  2 no 0.005 0 0 
       1  8 TRP QB  22 no  100.0  17.9 0.000 0.000 0.000  6  4 no 0.005 0 0 
       1 10 GLU QB  13 no   60.0 100.0 0.743 0.743 0.000  8  1 no 0.026 0 0 
       1 10 GLU QG  25 no   80.0 100.0 0.596 0.596 0.000  5  1 no 0.026 0 0 
       1 11 TYR QB  20 no  100.0 100.0 0.000 0.000 0.000  6  0 no 0.013 0 0 
       1 12 LYS QB  37 no    5.0 100.0 0.003 0.003 0.000  3  1 no 0.000 0 0 
       1 12 LYS QD  30 no  100.0  95.2 0.108 0.114 0.005  5  4 no 0.075 0 0 
       1 12 LYS QE  38 no   55.0 100.0 0.079 0.079 0.000  3  2 no 0.009 0 0 
       1 12 LYS QG  17 no   70.0 100.0 0.010 0.010 0.000  7  2 no 0.001 0 0 
       1 15 ASP QB  43 no  100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 16 GLY QA  15 no  100.0 100.0 2.108 2.108 0.000  8  5 no 0.016 0 0 
       1 17 LYS QB   8 no  100.0  97.3 0.200 0.206 0.006 11  4 no 0.075 0 0 
       1 17 LYS QD  50 no  100.0   0.0 0.000 0.000 0.000  1  0 no 0.000 0 0 
       1 17 LYS QG  32 no   10.0  99.7 0.000 0.000 0.000  4  0 no 0.001 0 0 
       1 19 TYR QB  10 no  100.0 100.0 0.000 0.000 0.000  9  1 no 0.015 0 0 
       1 20 TYR QB   9 no   30.0 100.0 0.007 0.007 0.000 10  3 no 0.000 0 0 
       1 20 TYR QD  52 yes  95.0  93.7 0.560 0.597 0.038  1  1 no 0.869 0 1 
       1 21 TYR QB   3 no   60.0 100.0 0.290 0.290 0.000 14  1 no 0.017 0 0 
       1 22 ASN QB   2 no  100.0 100.0 0.000 0.000 0.000 14  0 no 0.024 0 0 
       1 22 ASN QD  12 no   75.0  99.9 0.116 0.116 0.000  9  6 no 0.019 0 0 
       1 23 ASN QB  16 no  100.0 100.0 2.545 2.545 0.000  7  0 no 0.009 0 0 
       1 23 ASN QD  24 no    5.0 100.0 0.002 0.002 0.000  5  0 no 0.000 0 0 
       1 24 ARG QB  35 no   30.0 100.0 0.000 0.000 0.000  3  0 no 0.000 0 0 
       1 24 ARG QD  42 no   10.0 100.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 24 ARG QG  34 no   90.0  99.9 0.338 0.338 0.000  3  0 no 0.049 0 0 
       1 24 ARG QH2 45 no  100.0 100.0 2.039 2.040 0.000  2  1 no 0.019 0 0 
       1 26 ASP QB  19 no   60.0  99.8 0.131 0.132 0.000  6  0 no 0.025 0 0 
       1 27 GLU QB  31 no   70.0 100.0 0.133 0.133 0.000  4  0 no 0.009 0 0 
       1 27 GLU QG  23 no    5.0 100.0 0.001 0.001 0.000  5  0 no 0.000 0 0 
       1 28 SER QB  11 no   55.0 100.0 0.122 0.122 0.000  9  2 no 0.006 0 0 
       1 30 TRP QB  41 no  100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 31 GLU QB  33 no  100.0   0.0 0.000 0.000 0.000  3  0 no 0.000 0 0 
       1 31 GLU QG  40 no    5.0 100.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 32 LYS QB  27 no    5.0  97.9 0.000 0.000 0.000  5  2 no 0.005 0 0 
       1 32 LYS QE  36 no   50.0 100.0 0.238 0.238 0.000  3  1 no 0.006 0 0 
       1 32 LYS QG   7 no   70.0  62.7 1.004 1.602 0.597 12  7 no 0.869 0 1 
       1 33 PRO QB   4 no  100.0  99.9 0.000 0.000 0.000 14  3 no 0.008 0 0 
       1 33 PRO QD   6 no   40.0  99.9 0.005 0.005 0.000 13  6 no 0.008 0 0 
       1 33 PRO QG   5 no   90.0 100.0 0.454 0.454 0.000 13  5 no 0.002 0 0 
       1 34 GLN QB  49 no   60.0  99.9 0.023 0.023 0.000  1  0 no 0.020 0 0 
       1 34 GLN QG  48 no   35.0  99.9 0.041 0.041 0.000  1  0 no 0.016 0 0 
       1 35 GLU QB  21 no  100.0 100.0 1.105 1.105 0.000  6  2 no 0.014 0 0 
       1 35 GLU QG  18 no   10.0 100.0 0.016 0.016 0.000  7  4 no 0.004 0 0 
       1 36 LEU QB  29 no   80.0 100.0 0.946 0.946 0.000  5  4 no 0.000 0 0 
       1 36 LEU QD   1 no  100.0 100.0 3.063 3.063 0.000 27 15 no 0.009 0 0 
       1 37 LYS QB  47 no   20.0 100.0 0.008 0.008 0.000  1  0 no 0.000 0 0 
       1 37 LYS QD  46 no   10.0 100.0 0.001 0.001 0.000  1  0 no 0.003 0 0 
       1 37 LYS QG  39 no   15.0  99.9 0.010 0.010 0.000  2  0 no 0.010 0 0 
    stop_

save_

