data_6qbk


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        60
    _Stereo_assign_list.Swap_count           24
    _Stereo_assign_list.Swap_percentage      40.0
    _Stereo_assign_list.Deassign_count       9
    _Stereo_assign_list.Deassign_percentage  15.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   13.371
    _Stereo_assign_list.Total_e_high_states  120.858
    _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  3 GLN QB 51 yes  80.0  83.2  0.364  0.437 0.073  9  0 no  0.549 0 1 
       1  4 ARG QB 57 no   50.0  92.6  0.467  0.504 0.037  5  0 yes 1.448 3 3 
       1  4 ARG QG 54 no   30.0  71.5  0.044  0.061 0.018  7  1 no  0.345 0 0 
       1  5 ILE QG 43 no   90.0  92.7  0.001  0.001 0.000 12  0 no  0.111 0 0 
       1  6 ARG QB 41 no   60.0  79.8  0.716  0.897 0.181 14  2 yes 1.609 4 8 
       1  6 ARG QG 45 no   90.0  71.4  0.005  0.007 0.002 12  3 no  0.245 0 0 
       1  7 SER QB 53 no   50.0  59.8  0.681  1.139 0.458  7  0 yes 1.107 2 5 
       1  8 ASP QB 40 yes  90.0  81.7  0.884  1.082 0.198 15  4 yes 1.221 1 2 
       1  9 HIS QB 48 no   90.0  43.5  0.039  0.090 0.051 10  0 no  0.414 0 0 
       1 10 ASP QB 24 yes 100.0  99.3  0.980  0.986 0.007 22  7 no  0.142 0 0 
       1 11 SER QB 20 yes  90.0  84.3  0.682  0.809 0.127 23  6 no  0.792 0 2 
       1 12 HIS QB 28 yes 100.0  99.8  5.851  5.861 0.010 20  4 no  0.131 0 0 
       1 13 SER QB 15 yes 100.0  56.4  3.613  6.407 2.794 27  5 no  0.022 0 0 
       1 14 CYS QB 19 yes 100.0  99.8  1.443  1.446 0.003 24  6 no  0.072 0 0 
       1 16 ASN QB 29 no  100.0  98.0  0.265  0.271 0.005 20  8 no  0.097 0 0 
       1 16 ASN QD 46 no   20.0  82.0  0.064  0.078 0.014 11  5 no  0.174 0 0 
       1 17 ASN QB 49 yes 100.0  81.6  0.282  0.346 0.064 10  7 no  0.388 0 0 
       1 17 ASN QD 47 no  100.0  86.4  2.474  2.862 0.388 11  6 no  0.237 0 0 
       1 18 ARG QB 22 yes 100.0  99.2  0.678  0.683 0.005 23 10 no  0.195 0 0 
       1 18 ARG QD 27 yes  80.0  52.7  3.200  6.068 2.868 21 10 yes 1.776 4 7 
       1 18 ARG QG 35 no  100.0  97.7  1.282  1.312 0.030 17  9 no  0.174 0 0 
       1 19 GLY QA 14 no  100.0  63.1  5.315  8.427 3.112 29 14 yes 1.394 1 1 
       1 20 TRP QB 37 yes 100.0  87.4  0.378  0.432 0.055 16  5 no  0.332 0 0 
       1 21 CYS QB 17 no  100.0  98.3  0.180  0.183 0.003 25  3 no  0.070 0 0 
       1 22 ARG QB  3 no  100.0  97.4  2.694  2.767 0.072 35 13 no  0.335 0 0 
       1 22 ARG QD 59 no   30.0  31.5  0.221  0.701 0.481  3  2 yes 1.558 3 3 
       1 23 PRO QB 38 yes 100.0  99.8  0.800  0.802 0.002 16  6 no  0.103 0 0 
       1 23 PRO QD 26 no  100.0 100.0  0.963  0.963 0.000 21  9 no  0.023 0 0 
       1 23 PRO QG 39 no  100.0  99.8  1.353  1.356 0.003 16  7 no  0.076 0 0 
       1 25 CYS QB 42 yes 100.0  99.9  4.024  4.026 0.002 14  3 no  0.060 0 0 
       1 26 PHE QB 31 no  100.0  99.9  1.537  1.538 0.001 19  4 no  0.061 0 0 
       1 29 GLU QB  6 no  100.0  99.6  3.440  3.454 0.014 33  9 no  0.109 0 0 
       1 29 GLU QG  7 no  100.0 100.0  0.439  0.439 0.000 31 10 no  0.007 0 0 
       1 30 TYR QB 36 yes 100.0 100.0  2.188  2.188 0.000 16  1 no  0.000 0 0 
       1 32 ASP QB  2 no  100.0  90.4  1.736  1.921 0.185 39 15 no  0.257 0 0 
       1 33 TRP QB 34 yes 100.0  99.6  2.640  2.650 0.010 17  3 no  0.110 0 0 
       1 34 PHE QB 58 yes  90.0  92.7  2.804  3.025 0.220  4  3 no  0.816 0 1 
       1 35 ASN QB 21 no   70.0  73.6  0.523  0.712 0.188 23 10 no  0.593 0 3 
       1 35 ASN QD 13 no  100.0  81.4  0.769  0.945 0.175 29 13 no  0.593 0 3 
       1 36 ASN QB 33 no  100.0  97.2  1.018  1.047 0.029 18  9 no  0.159 0 0 
       1 36 ASN QD 12 yes 100.0  70.6  1.690  2.391 0.702 29  6 no  0.172 0 0 
       1 37 ASP QB 52 no  100.0  99.7  1.492  1.497 0.005  9  4 no  0.107 0 0 
       1 38 VAL QG  1 no  100.0  99.7 16.976 17.028 0.052 43 13 no  0.290 0 0 
       1 39 CYS QB 18 no  100.0  99.9  0.980  0.981 0.001 24  4 no  0.048 0 0 
       1 40 GLY QA 44 no   80.0  55.5  0.438  0.789 0.351 12  1 yes 1.057 1 4 
       1 41 SER QB 60 no  100.0   0.0  0.000  0.000 0.000  1  0 no  0.000 0 0 
       1 42 TYR QB 16 no  100.0  99.8  4.580  4.588 0.008 26 10 no  0.091 0 0 
       1 43 ARG QB 55 yes 100.0 100.0  1.935  1.935 0.000  6  2 no  0.000 0 0 
       1 43 ARG QD 50 yes 100.0 100.0  8.859  8.860 0.001  9  0 no  0.049 0 0 
       1 43 ARG QG  9 yes 100.0  99.7  2.825  2.834 0.009 30 11 no  0.128 0 0 
       1 44 CYS QB 10 yes 100.0  91.9  1.761  1.916 0.155 30 17 no  0.294 0 0 
       1 45 CYS QB  8 yes 100.0 100.0  1.047  1.048 0.000 31 14 no  0.031 0 0 
       1 46 ARG QB  5 no  100.0  99.3  0.910  0.917 0.007 34 18 no  0.156 0 0 
       1 46 ARG QD 23 no   90.0  86.1  0.796  0.924 0.128 23 12 yes 1.123 1 1 
       1 46 ARG QG 11 yes 100.0  99.1  0.379  0.383 0.003 30 18 no  0.143 0 0 
       1 47 PRO QB 32 no   70.0  98.5  0.045  0.046 0.001 19 14 no  0.074 0 0 
       1 47 PRO QD  4 no  100.0  99.8  1.492  1.495 0.003 34 15 no  0.152 0 0 
       1 47 PRO QG 30 yes  90.0  97.5  1.773  1.818 0.045 20 11 no  0.427 0 0 
       1 48 GLY QA 25 no  100.0  99.6  2.429  2.438 0.009 21  4 no  0.156 0 0 
       1 49 ARG QB 56 no  100.0  85.7  0.042  0.049 0.007  5  0 no  0.133 0 0 
    stop_

save_

