data_2n4p


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        55
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       7
    _Stereo_assign_list.Deassign_percentage  12.7
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   16.623
    _Stereo_assign_list.Total_e_high_states  137.578
    _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 16 TYR QB 42 no 100.0 100.0  1.030  1.030 0.000  4 0 no  0.013  0  0 
       1 17 ILE QG 10 no 100.0 100.0  1.913  1.913 0.000 16 6 no  0.036  0  0 
       1 18 ARG QB 41 no 100.0   0.0  0.000  0.000 0.000  4 0 no  0.000  0  0 
       1 18 ARG QG 53 no 100.0   0.0  0.000  0.016 0.016  2 0 no  0.239  0  0 
       1 19 VAL QG  1 no 100.0 100.0 12.623 12.627 0.004 32 7 no  0.095  0  0 
       1 21 GLU QB 16 no 100.0  74.8  7.598 10.151 2.553 11 3 yes 1.253  4 14 
       1 21 GLU QG 11 no 100.0  86.1  3.257  3.783 0.526 13 3 no  0.943  0  5 
       1 24 ASN QB 52 no 100.0   0.0  0.000  0.000 0.000  2 0 no  0.000  0  0 
       1 25 ASP QB 40 no 100.0   0.0  0.000  0.000 0.000  4 0 no  0.000  0  0 
       1 27 PRO QB 26 no 100.0 100.0  1.729  1.729 0.000  7 0 no  0.000  0  0 
       1 27 PRO QD 39 no 100.0   0.0  0.000  0.000 0.000  4 0 no  0.035  0  0 
       1 28 ILE QG 51 no 100.0   0.0  0.000  0.000 0.000  2 0 no  0.000  0  0 
       1 30 ILE QG 22 no 100.0  93.2  3.886  4.167 0.281  9 2 no  0.541  0  1 
       1 32 SER QB  7 no  80.0  63.8  1.847  2.893 1.047 17 2 yes 1.210  9 22 
       1 33 GLU QB 38 no 100.0   0.0  0.000  0.624 0.624  4 0 yes 1.289  6 12 
       1 38 VAL QG  5 no 100.0   0.0  0.000  0.153 0.153 18 4 no  0.951  0  4 
       1 39 LEU QB 37 no 100.0   0.0  0.000  0.000 0.000  4 0 no  0.000  0  0 
       1 40 LEU QB 15 no 100.0  97.0  3.123  3.219 0.095 11 2 no  0.478  0  0 
       1 41 SER QB 50 no 100.0   0.0  0.000  0.000 0.000  2 0 no  0.000  0  0 
       1 43 VAL QG  2 no 100.0  99.6 22.384 22.483 0.099 20 3 no  0.658  0  1 
       1 46 GLN QB 18 no 100.0  99.9  2.616  2.618 0.002 10 0 no  0.124  0  0 
       1 46 GLN QG 14 no 100.0  82.4  2.499  3.034 0.535 11 1 yes 1.059  1 11 
       1 47 PHE QB  8 no 100.0  81.9  8.426 10.290 1.864 17 7 yes 1.492  4 34 
       1 48 PRO QB 55 no 100.0   0.0  0.000  0.000 0.000  1 0 no  0.000  0  0 
       1 48 PRO QD 43 no 100.0 100.0  0.687  0.687 0.000  4 2 no  0.000  0  0 
       1 48 PRO QG 49 no 100.0 100.0  0.171  0.171 0.000  2 0 no  0.000  0  0 
       1 51 CYS QB 45 no 100.0 100.0  0.589  0.589 0.000  3 0 no  0.000  0  0 
       1 53 LEU QB 20 no 100.0  99.8  0.491  0.492 0.001 10 3 no  0.068  0  0 
       1 53 LEU QD 36 no 100.0   0.0  0.000  0.000 0.000  4 0 no  0.000  0  0 
       1 54 ARG QB  9 no 100.0  59.0  0.668  1.132 0.464 16 5 yes 1.100  3  7 
       1 54 ARG QD 54 no 100.0   0.0  0.000  0.000 0.000  2 2 no  0.000  0  0 
       1 54 ARG QG 48 no 100.0   0.0  0.000  0.042 0.042  2 0 no  0.799  0  1 
       1 55 TYR QB 35 no 100.0  99.9  1.062  1.063 0.001  4 0 no  0.133  0  0 
       1 58 PRO QB 44 no 100.0 100.0  0.840  0.840 0.000  3 0 no  0.000  0  0 
       1 58 PRO QD 21 no 100.0 100.0  4.067  4.068 0.001  9 0 no  0.055  0  0 
       1 59 VAL QG 34 no 100.0   0.0  0.000  0.000 0.000  4 0 no  0.000  0  0 
       1 64 ARG QD 30 no 100.0   0.0  0.000  0.000 0.000  6 0 no  0.000  0  0 
       1 66 VAL QG 31 no 100.0   0.0  0.000  0.000 0.000  6 2 no  0.000  0  0 
       1 68 LEU QB 29 no 100.0  98.3  3.481  3.542 0.061  6 0 no  0.736  0  2 
       1 68 LEU QD 47 no 100.0   0.0  0.000  0.000 0.000  2 0 no  0.000  0  0 
       1 69 VAL QG 24 no 100.0   0.0  0.000  0.007 0.007  8 0 no  0.262  0  0 
       1 72 ILE QG 13 no 100.0  97.7  2.392  2.448 0.056 12 1 no  0.556  0  1 
       1 73 LEU QB  3 no 100.0  97.8  0.884  0.904 0.019 20 7 no  0.285  0  0 
       1 73 LEU QD 25 no 100.0   0.0  0.000  0.000 0.000  8 2 no  0.011  0  0 
       1 74 HIS QB 23 no 100.0 100.0  0.578  0.578 0.000  8 0 no  0.000  0  0 
       1 76 PRO QD 17 no 100.0  99.5  1.392  1.398 0.007 10 0 no  0.156  0  0 
       1 76 PRO QG 32 no 100.0 100.0  0.255  0.255 0.000  5 0 no  0.000  0  0 
       1 80 TRP QB 19 no 100.0  99.8  1.395  1.397 0.002 10 2 no  0.199  0  0 
       1 83 LEU QB 28 no 100.0 100.0  0.458  0.458 0.000  6 0 no  0.000  0  0 
       1 83 LEU QD 46 no 100.0   0.0  0.000  0.000 0.000  2 0 no  0.000  0  0 
       1 84 VAL QG 27 no 100.0   0.0  0.000  0.000 0.000  6 0 no  0.068  0  0 
       1 85 TYR QB  6 no 100.0  97.5  7.315  7.505 0.190 18 8 no  0.978  0  4 
       1 86 VAL QG 12 no 100.0  92.0  6.658  7.240 0.582 13 4 no  0.819  0  7 
       1 87 VAL QG  4 no  65.0  66.5 14.640 22.031 7.391 20 8 yes 2.396 41 77 
       1 88 ASN QB 33 no 100.0   0.0  0.000  0.001 0.001  4 0 no  0.087  0  0 
    stop_

save_

