data_2lqu


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       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   0.658
    _Stereo_assign_list.Total_e_high_states  4.091
    _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  12 LEU QD 10 no 100.0   0.0 0.000 0.000 0.000  8 0 no 0.000 0 0 
       1  14 ARG QD 29 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1  14 ARG QG 53 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  18 ASP QB 23 no  40.0  86.1 0.307 0.356 0.050  5 2 no 0.408 0 0 
       1  21 ASP QB 52 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  22 GLU QB 30 no 100.0   0.0 0.000 0.000 0.000  4 4 no 0.000 0 0 
       1  24 ASP QB 51 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  27 LYS QG 50 no 100.0   0.0 0.000 0.008 0.008  2 0 no 0.209 0 0 
       1  29 ASP QB 28 no 100.0   0.0 0.000 0.001 0.001  4 0 no 0.071 0 0 
       1  32 LEU QB 18 no 100.0   0.0 0.000 0.006 0.006  6 4 no 0.230 0 0 
       1  32 LEU QD  7 no 100.0   0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 
       1  35 VAL QG  9 no 100.0   0.0 0.000 0.002 0.002  8 0 no 0.118 0 0 
       1  36 ASN QB 27 no 100.0   0.0 0.000 0.028 0.028  4 0 no 0.419 0 0 
       1  49 VAL QG 49 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  56 LEU QD 17 no 100.0   0.0 0.000 0.025 0.025  6 0 no 0.329 0 0 
       1  57 GLU QB 48 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  60 VAL QG 16 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1  65 VAL QG  1 no 100.0  86.2 0.531 0.616 0.085 24 6 no 0.408 0 0 
       1  68 LYS QG 22 no  10.0  32.4 0.020 0.061 0.041  5 0 no 0.394 0 0 
       1  69 PHE QB 47 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  70 VAL QG  5 no 100.0   0.0 0.000 0.017 0.017 12 0 no 0.368 0 0 
       1  74 GLU QB 46 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  74 GLU QG 45 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.001 0 0 
       1  80 LEU QD  6 no 100.0   0.0 0.000 0.000 0.000 10 4 no 0.028 0 0 
       1  81 LYS QB 15 no 100.0   0.0 0.000 0.003 0.003  6 0 no 0.142 0 0 
       1  82 GLU QB 44 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  84 GLY QA 11 no 100.0   0.0 0.000 0.008 0.008  8 4 no 0.222 0 0 
       1  86 SER QB 43 no 100.0   0.0 0.000 0.001 0.001  2 0 no 0.097 0 0 
       1  93 TYR QB 55 no  80.0  92.4 0.962 1.041 0.079  1 0 no 0.473 0 0 
       1  94 ASP QB 42 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1  95 LEU QB 21 no 100.0  93.9 1.546 1.646 0.100  5 0 no 0.402 0 0 
       1  95 LEU QD 14 no   0.0   0.0 0.000 0.076 0.076  6 0 no 0.451 0 0 
       1  97 PHE QB 26 no 100.0   0.0 0.000 0.004 0.004  4 0 no 0.191 0 0 
       1 101 LYS QG 41 no   0.0   0.0 0.000 0.025 0.025  2 0 no 0.382 0 0 
       1 102 PRO QB 20 no 100.0 100.0 0.002 0.002 0.000  5 0 no 0.105 0 0 
       1 103 LEU QD 25 no   0.0   0.0 0.000 0.016 0.016  4 0 no 0.214 0 0 
       1 106 LEU QD  4 no 100.0   0.0 0.000 0.000 0.000 12 0 no 0.029 0 0 
       1 115 VAL QG 24 no 100.0   0.0 0.000 0.008 0.008  4 0 no 0.250 0 0 
       1 117 ASP QB 40 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 120 GLU QB 39 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 120 GLU QG 38 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.025 0 0 
       1 123 PRO QD 54 no 100.0 100.0 0.048 0.048 0.000  1 0 no 0.353 0 0 
       1 124 PRO QG 19 no 100.0 100.0 0.019 0.019 0.000  5 0 no 0.251 0 0 
       1 130 VAL QG  2 no 100.0   0.0 0.000 0.001 0.001 14 0 no 0.073 0 0 
       1 131 LEU QD 13 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 139 GLU QB 37 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 140 LYS QD 36 no 100.0   0.0 0.000 0.003 0.003  2 0 no 0.115 0 0 
       1 140 LYS QG 35 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.050 0 0 
       1 141 LEU QD 12 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 144 VAL QG  8 no 100.0   0.0 0.000 0.000 0.000  8 0 no 0.000 0 0 
       1 149 TYR QB 34 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 152 LEU QD  3 no 100.0   0.0 0.000 0.026 0.026 12 0 no 0.270 0 0 
       1 153 LYS QE 33 no 100.0   0.0 0.000 0.002 0.002  2 0 no 0.137 0 0 
       1 162 ASP QB 32 no 100.0   0.0 0.000 0.027 0.027  2 0 no 0.332 0 0 
       1 163 GLU QG 31 no   0.0   0.0 0.000 0.014 0.014  2 0 no 0.269 0 0 
    stop_

save_

