data_2lea


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        58
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      1.7
    _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   0.005
    _Stereo_assign_list.Total_e_high_states  34.081
    _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  37 TYR QB 54 no  100.0 100.0 0.048 0.048 0.000  8  0 no 0.000 0 0 
       1  40 PRO QD 52 no   30.0 100.0 0.002 0.002 0.000  9  0 no 0.000 0 0 
       1  42 PRO QB 58 no   55.0  76.7 0.014 0.019 0.004  4  0 no 0.107 0 0 
       1  51 LYS QB 32 no  100.0 100.0 1.863 1.863 0.000 16  1 no 0.000 0 0 
       1  51 LYS QD 22 no  100.0 100.0 0.441 0.441 0.000 18  0 no 0.000 0 0 
       1  51 LYS QG 36 no  100.0 100.0 0.681 0.681 0.000 15  0 no 0.000 0 0 
       1  54 ASN QB  3 no  100.0 100.0 1.231 1.231 0.000 37  9 no 0.000 0 0 
       1  54 ASN QD  6 yes 100.0 100.0 0.564 0.564 0.000 26 12 no 0.000 0 0 
       1  55 LEU QB 20 no  100.0 100.0 0.213 0.213 0.000 19  4 no 0.000 0 0 
       1  55 LEU QD  2 no  100.0 100.0 0.109 0.109 0.000 37  9 no 0.000 0 0 
       1  57 TYR QB 57 no  100.0 100.0 0.119 0.119 0.000  5  0 no 0.000 0 0 
       1  58 ARG QB 40 no  100.0 100.0 0.868 0.868 0.000 14  0 no 0.000 0 0 
       1  61 PRO QD 31 no  100.0 100.0 1.329 1.329 0.000 16  0 no 0.000 0 0 
       1  61 PRO QG 35 no  100.0 100.0 0.560 0.560 0.000 15  0 no 0.000 0 0 
       1  64 LEU QB 15 no  100.0 100.0 0.680 0.680 0.000 20  1 no 0.000 0 0 
       1  65 ARG QD 11 no  100.0 100.0 0.181 0.181 0.000 22  2 no 0.000 0 0 
       1  65 ARG QG 46 no    5.0 100.0 0.000 0.000 0.000 10  0 no 0.000 0 0 
       1  67 VAL QG  1 no  100.0 100.0 0.245 0.245 0.000 40  3 no 0.000 0 0 
       1  68 PHE QB  4 no  100.0 100.0 0.189 0.189 0.000 29  3 no 0.000 0 0 
       1  69 GLU QB 23 no  100.0 100.0 0.093 0.093 0.000 18  2 no 0.000 0 0 
       1  69 GLU QG 10 no  100.0 100.0 0.778 0.778 0.000 23  2 no 0.000 0 0 
       1  70 LYS QB 16 no  100.0 100.0 0.842 0.842 0.000 20  2 no 0.000 0 0 
       1  70 LYS QD 28 no  100.0   0.0 0.000 0.000 0.000 17  5 no 0.000 0 0 
       1  70 LYS QG  5 no  100.0 100.0 1.493 1.493 0.000 27  7 no 0.000 0 0 
       1  71 TYR QB 12 no  100.0 100.0 0.460 0.460 0.000 22  6 no 0.000 0 0 
       1  72 GLY QA 44 no  100.0 100.0 0.917 0.917 0.000 11  4 no 0.000 0 0 
       1  73 ARG QB 17 no  100.0 100.0 4.831 4.831 0.000 20  3 no 0.000 0 0 
       1  75 GLY QA 47 no  100.0 100.0 0.284 0.284 0.000 10  1 no 0.000 0 0 
       1  76 ASP QB 18 no  100.0 100.0 0.594 0.594 0.000 19  0 no 0.000 0 0 
       1  78 TYR QB 55 no  100.0 100.0 0.246 0.246 0.000  7  0 no 0.000 0 0 
       1  80 PRO QD  7 no   10.0 100.0 0.000 0.000 0.000 25  1 no 0.000 0 0 
       1  84 TYR QB 45 no  100.0 100.0 0.202 0.202 0.000 10  0 no 0.000 0 0 
       1  86 LYS QB 56 no  100.0 100.0 0.148 0.148 0.000  5  0 no 0.000 0 0 
       1  87 GLU QB 51 no   95.0 100.0 0.009 0.009 0.000  9  0 no 0.000 0 0 
       1  89 ARG QB 30 no   95.0 100.0 0.556 0.556 0.000 16  0 no 0.000 0 0 
       1  91 PHE QB 26 no  100.0 100.0 0.008 0.008 0.000 17  3 no 0.000 0 0 
       1  96 PHE QB 25 no  100.0 100.0 0.654 0.654 0.000 17  0 no 0.000 0 0 
       1  97 HIS QB 50 no  100.0 100.0 0.200 0.200 0.000  9  0 no 0.000 0 0 
       1  99 LYS QB 39 no  100.0 100.0 0.862 0.862 0.000 14  0 no 0.000 0 0 
       1 101 ASP QB 37 no  100.0 100.0 0.165 0.165 0.000 15  3 no 0.000 0 0 
       1 103 GLU QB 41 no  100.0 100.0 1.376 1.376 0.000 13  3 no 0.000 0 0 
       1 103 GLU QG 43 no   95.0 100.0 0.462 0.462 0.000 12  1 no 0.000 0 0 
       1 104 ASP QB 27 no  100.0 100.0 0.426 0.426 0.000 17  4 no 0.000 0 0 
       1 106 MET QB 24 no   30.0 100.0 0.000 0.000 0.000 17  0 no 0.000 0 0 
       1 106 MET QG 21 no  100.0 100.0 0.437 0.437 0.000 18  0 no 0.000 0 0 
       1 109 MET QB 38 no  100.0 100.0 0.056 0.056 0.000 14  0 no 0.000 0 0 
       1 111 GLY QA 29 no  100.0 100.0 3.511 3.511 0.000 17  7 no 0.000 0 0 
       1 116 GLY QA 42 no  100.0 100.0 2.060 2.060 0.000 12  1 no 0.000 0 0 
       1 117 ARG QG 33 no  100.0  99.9 0.477 0.478 0.001 16  2 no 0.091 0 0 
       1 118 GLU QB 34 no  100.0 100.0 0.741 0.741 0.000 16  6 no 0.000 0 0 
       1 118 GLU QG 13 no  100.0 100.0 0.125 0.125 0.000 22  7 no 0.000 0 0 
       1 119 LEU QB  8 no  100.0 100.0 0.052 0.052 0.000 25  3 no 0.000 0 0 
       1 120 ARG QB  9 no  100.0 100.0 0.935 0.935 0.000 24  4 no 0.000 0 0 
       1 122 GLN QB 48 no   80.0 100.0 0.008 0.008 0.000 10  4 no 0.000 0 0 
       1 122 GLN QG 19 no  100.0 100.0 0.147 0.147 0.000 19  2 no 0.000 0 0 
       1 123 MET QG 14 no   85.0 100.0 0.583 0.583 0.000 20  1 no 0.000 0 0 
       1 126 TYR QB 49 no  100.0   0.0 0.000 0.000 0.000  9  0 no 0.000 0 0 
       1 129 PRO QD 53 no  100.0   0.0 0.000 0.000 0.000  8  0 no 0.000 0 0 
    stop_

save_

