NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
640704 6ed9 30506 cing 4-filtered-FRED Wattos check stereo assignment distance


data_6ed9


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        33
    _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   0.161
    _Stereo_assign_list.Total_e_high_states  172.297
    _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 1 DT Q2' 33 no 100.0   0.0  0.000  0.000 0.000 1 0 no 0.000 0 0 
       1 2 DG Q2' 32 no 100.0   0.0  0.000  0.000 0.000 1 0 no 0.000 0 0 
       1 2 DG Q2  16 no 100.0 100.0 10.314 10.314 0.001 4 0 no 0.034 0 0 
       1 3 DG Q2' 31 no 100.0   0.0  0.000  0.000 0.000 1 0 no 0.000 0 0 
       1 3 DG Q2  15 no 100.0 100.0 10.592 10.594 0.002 4 0 no 0.050 0 0 
       1 4 DG Q2' 30 no 100.0   0.0  0.000  0.000 0.000 1 0 no 0.000 0 0 
       1 4 DG Q2  14 no 100.0 100.0 10.408 10.409 0.000 4 0 no 0.027 0 0 
       1 5 DC Q2' 28 no 100.0   0.0  0.000  0.000 0.000 2 0 no 0.000 0 0 
       1 5 DC Q4  13 no 100.0  99.9 10.791 10.801 0.010 4 0 no 0.097 0 0 
       1 6 DG Q2  12 no 100.0 100.0 10.574 10.576 0.002 4 0 no 0.048 0 0 
       1 7 DG Q2' 27 no 100.0   0.0  0.000  0.000 0.000 2 0 no 0.000 0 0 
       1 7 DG Q2  11 no 100.0 100.0 10.471 10.472 0.001 4 0 no 0.029 0 0 
       1 8 DG Q2' 26 no 100.0   0.0  0.000  0.000 0.000 2 0 no 0.000 0 0 
       1 8 DG Q2  10 no 100.0 100.0 10.541 10.544 0.003 4 0 no 0.105 0 0 
       1 9 DA Q2' 25 no 100.0   0.0  0.000  0.000 0.000 2 0 no 0.000 0 0 
       1 9 DA Q6   9 no 100.0  99.8 10.625 10.644 0.019 4 0 no 0.152 0 0 
       2 1 DT Q2' 24 no 100.0   0.0  0.000  0.000 0.000 2 0 no 0.000 0 0 
       2 2 DC Q2' 23 no 100.0   0.0  0.000  0.000 0.000 2 0 no 0.000 0 0 
       2 2 DC Q4   8 no 100.0  99.8 11.148 11.166 0.018 4 0 no 0.115 0 0 
       2 3 DC Q2' 22 no 100.0   0.0  0.000  0.000 0.000 2 0 no 0.000 0 0 
       2 3 DC Q4   7 no 100.0  99.9 11.137 11.151 0.014 4 0 no 0.112 0 0 
       2 4 DC Q2' 21 no 100.0   0.0  0.000  0.000 0.000 2 0 no 0.000 0 0 
       2 4 DC Q4   6 no 100.0  99.8 11.197 11.217 0.020 4 0 no 0.157 0 0 
       2 5 DG Q2' 29 no 100.0   0.0  0.000  0.000 0.000 1 0 no 0.000 0 0 
       2 5 DG Q2   5 no 100.0 100.0 10.544 10.547 0.003 4 0 no 0.066 0 0 
       2 6 DC Q2' 20 no 100.0   0.0  0.000  0.000 0.000 2 0 no 0.000 0 0 
       2 6 DC Q4   4 no 100.0  99.9 11.177 11.194 0.016 4 0 no 0.126 0 0 
       2 7 DC Q2' 19 no 100.0   0.0  0.000  0.000 0.000 2 0 no 0.000 0 0 
       2 7 DC Q4   3 no 100.0  99.8 11.235 11.252 0.017 4 0 no 0.121 0 0 
       2 8 DC Q2' 18 no 100.0   0.0  0.000  0.000 0.000 2 0 no 0.000 0 0 
       2 8 DC Q4   2 no 100.0  99.9 10.971 10.985 0.015 4 0 no 0.100 0 0 
       2 9 DA Q2' 17 no 100.0   0.0  0.000  0.000 0.000 2 0 no 0.000 0 0 
       2 9 DA Q6   1 no 100.0  99.8 10.412 10.431 0.019 4 0 no 0.209 0 0 
    stop_

save_



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