data_1m2e


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        75
    _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          1
    _Stereo_assign_list.Total_e_low_states   0.058
    _Stereo_assign_list.Total_e_high_states  51.142
    _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   4 GLN QE 47 no 100.0   0.0 0.000 0.001 0.001  6  0 no 0.031 0 0 
       1  10 TRP QB 40 no 100.0   0.0 0.000 0.000 0.000  8  3 no 0.000 0 0 
       1  12 GLU QB 53 no 100.0  98.7 0.443 0.449 0.006  5  0 no 0.077 0 0 
       1  13 SER QB 23 no 100.0 100.0 0.127 0.127 0.000 12  0 no 0.000 0 0 
       1  17 LEU QD 12 no 100.0  99.5 1.612 1.619 0.007 18  0 no 0.086 0 0 
       1  18 GLN QB 46 no 100.0   0.0 0.000 0.001 0.001  6  0 no 0.033 0 0 
       1  18 GLN QE 52 no 100.0   0.0 0.000 0.000 0.000  5  0 no 0.000 0 0 
       1  19 ASP QB 36 no 100.0 100.0 0.414 0.414 0.000  9  3 no 0.000 0 0 
       1  21 GLN QB 45 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.019 0 0 
       1  24 LEU QB 55 no 100.0   0.0 0.000 0.000 0.000  5  1 no 0.018 0 0 
       1  24 LEU QD  2 no 100.0  99.5 1.510 1.518 0.008 35  7 no 0.091 0 0 
       1  29 TYR QB 17 no 100.0   0.0 0.000 0.000 0.000 15  0 no 0.000 0 0 
       1  30 GLN QE 75 no 100.0   0.0 0.000 0.000 0.000  1  0 no 0.000 0 0 
       1  31 LEU QB 60 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.019 0 0 
       1  34 CYS QB 35 no 100.0 100.0 0.022 0.022 0.000  9  0 no 0.000 0 0 
       1  35 GLU QB 62 no 100.0 100.0 0.001 0.001 0.000  3  0 no 0.027 0 0 
       1  38 GLU QB 74 no 100.0 100.0 0.046 0.046 0.000  1  0 no 0.214 0 0 
       1  39 MET QB 59 no 100.0 100.0 0.003 0.003 0.000  4  0 no 0.051 0 0 
       1  40 LEU QD 25 no 100.0 100.0 0.580 0.580 0.000 12  4 no 0.000 0 0 
       1  41 LEU QB 26 no 100.0 100.0 1.228 1.229 0.000 12  6 no 0.014 0 0 
       1  41 LEU QD 11 no 100.0 100.0 0.013 0.013 0.000 19 10 no 0.000 0 0 
       1  43 TYR QB 24 no 100.0   0.0 0.000 0.000 0.000 12  2 no 0.000 0 0 
       1  45 GLN QB 38 no 100.0   0.0 0.000 0.000 0.000  8  2 no 0.000 0 0 
       1  45 GLN QE 43 no 100.0   0.0 0.000 0.000 0.000  7  4 no 0.000 0 0 
       1  50 GLN QB 54 no 100.0 100.0 0.106 0.106 0.000  5  1 no 0.000 0 0 
       1  50 GLN QE 63 no 100.0   0.0 0.000 0.000 0.000  3  1 no 0.000 0 0 
       1  52 ASP QB 20 no 100.0   0.0 0.000 0.002 0.002 14  0 no 0.034 0 0 
       1  56 LEU QD  5 no 100.0 100.0 5.855 5.855 0.000 24  7 no 0.000 0 0 
       1  57 VAL QG 71 no 100.0 100.0 2.242 2.242 0.000  2  0 no 0.000 0 0 
       1  60 ASN QB 44 no 100.0 100.0 0.027 0.027 0.000  6  0 no 0.000 0 0 
       1  61 PRO QB 70 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  61 PRO QD 69 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  61 PRO QG 68 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  63 PHE QB 31 no 100.0 100.0 0.276 0.276 0.000 10  0 no 0.000 0 0 
       1  66 VAL QG  1 no 100.0 100.0 3.653 3.653 0.000 38  6 no 0.000 0 0 
       1  67 VAL QG  9 no 100.0 100.0 0.996 0.996 0.000 20  5 no 0.000 0 0 
       1  68 GLN QE 51 no 100.0 100.0 0.176 0.176 0.000  5  0 no 0.000 0 0 
       1  69 GLN QE 50 no 100.0   0.0 0.000 0.000 0.000  6  2 no 0.000 0 0 
       1  70 LEU QB 21 no 100.0 100.0 0.404 0.404 0.000 14  4 no 0.000 0 0 
       1  70 LEU QD  3 no 100.0 100.0 1.759 1.759 0.001 29  9 no 0.023 0 0 
       1  71 CYS QB 30 no 100.0 100.0 0.550 0.550 0.000 10  0 no 0.000 0 0 
       1  75 VAL QG  7 no 100.0  96.5 0.519 0.538 0.019 21  2 no 0.115 0 0 
       1  76 VAL QG 15 no 100.0 100.0 1.660 1.660 0.000 17  0 no 0.022 0 0 
       1  77 VAL QG 16 no 100.0  99.9 1.541 1.543 0.002 17  3 no 0.040 0 0 
       1  78 PRO QD 64 no 100.0   0.0 0.000 0.000 0.000  3  3 no 0.000 0 0 
       1  81 VAL QG  4 no 100.0 100.0 1.804 1.804 0.000 24  3 no 0.000 0 0 
       1  82 VAL QG 32 no 100.0 100.0 3.517 3.517 0.000 10  1 no 0.000 0 0 
       1  88 GLU QB 58 no 100.0 100.0 0.001 0.001 0.000  4  0 no 0.035 0 0 
       1  90 PRO QB 67 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  92 GLU QB 73 no 100.0 100.0 1.901 1.901 0.000  1  0 no 0.000 0 0 
       1  93 PRO QB 66 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1  98 LEU QD 34 no 100.0 100.0 0.404 0.404 0.000  9  0 no 0.000 0 0 
       1  99 TYR QB 14 no 100.0 100.0 0.008 0.008 0.000 18  5 no 0.000 0 0 
       1 104 LEU QD  8 no 100.0 100.0 3.197 3.197 0.000 20  1 no 0.000 0 0 
       1 106 LEU QB 42 no 100.0 100.0 2.257 2.257 0.000  7  1 no 0.000 0 0 
       1 106 LEU QD  6 no 100.0 100.0 2.382 2.382 0.000 22  5 no 0.000 0 0 
       1 110 GLN QE 49 no 100.0   0.0 0.000 0.000 0.000  6  2 no 0.000 0 0 
       1 111 LEU QB 39 no 100.0 100.0 0.888 0.888 0.000  8  3 no 0.000 0 0 
       1 111 LEU QD 10 no 100.0 100.0 4.527 4.527 0.000 20  7 no 0.003 0 0 
       1 113 GLN QB 29 no 100.0 100.0 0.001 0.001 0.000 11  5 no 0.000 0 0 
       1 113 GLN QE 27 no 100.0 100.0 1.122 1.123 0.001 11  4 no 0.020 0 0 
       1 114 LEU QD 13 no 100.0 100.0 0.049 0.049 0.000 18  5 no 0.000 0 0 
       1 115 PRO QB 48 no 100.0   0.0 0.000 0.000 0.000  6  2 no 0.000 0 0 
       1 115 PRO QD 28 no 100.0   0.0 0.000 0.000 0.000 11  5 no 0.001 0 0 
       1 117 GLN QB 33 no 100.0 100.0 0.000 0.000 0.000  9  0 no 0.000 0 0 
       1 118 VAL QG 18 no 100.0  83.1 0.041 0.049 0.008 15  1 no 0.091 0 0 
       1 119 ASP QB 65 no 100.0   0.0 0.000 0.000 0.000  2  0 no 0.000 0 0 
       1 124 GLU QB 41 no 100.0   0.0 0.000 0.000 0.000  7  1 no 0.000 0 0 
       1 126 LEU QB 22 no 100.0  99.9 1.640 1.641 0.001 13  4 no 0.032 0 0 
       1 126 LEU QD 19 no 100.0 100.0 1.364 1.364 0.000 15  4 no 0.000 0 0 
       1 128 LEU QD 37 no 100.0 100.0 0.217 0.217 0.000  8  0 no 0.000 0 0 
       1 130 PRO QB 57 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1 130 PRO QD 72 no 100.0   0.0 0.000 0.000 0.000  1  0 no 0.000 0 0 
       1 130 PRO QG 56 no 100.0   0.0 0.000 0.000 0.000  4  0 no 0.000 0 0 
       1 134 MET QB 61 no 100.0   0.0 0.000 0.000 0.000  3  0 no 0.000 0 0 
    stop_

save_

