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
439272 2k69 15860 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2k69


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        35
    _Stereo_assign_list.Swap_count           7
    _Stereo_assign_list.Swap_percentage      20.0
    _Stereo_assign_list.Deassign_count       2
    _Stereo_assign_list.Deassign_percentage  5.7
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.114
    _Stereo_assign_list.Total_e_high_states  35.196
    _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'  2 no  100.0 100.0 0.819 0.819 0.000 11 2 no  0.000 0 0 
       1  1 DT Q5' 16 no  100.0   0.0 0.000 0.000 0.000  6 0 no  0.009 0 0 
       1  2 DT Q2'  7 no  100.0 100.0 0.623 0.623 0.000  9 2 no  0.009 0 0 
       1  2 DT Q5' 10 no  100.0  98.3 0.599 0.609 0.010  8 2 no  0.449 0 0 
       1  3 DA Q2' 15 no  100.0 100.0 1.457 1.457 0.000  7 3 no  0.009 0 0 
       1  3 DA Q5' 19 no  100.0 100.0 0.521 0.521 0.000  5 1 no  0.016 0 0 
       1  3 DA Q6  35 yes 100.0 100.0 2.612 2.612 0.000  1 0 no  0.025 0 0 
       1  4 DA Q2'  6 no  100.0 100.0 2.091 2.091 0.000  9 2 no  0.000 0 0 
       1  4 DA Q5' 24 no   60.0 100.0 0.135 0.135 0.000  5 2 no  0.000 0 0 
       1  4 DA Q6  34 yes 100.0 100.0 2.381 2.381 0.001  1 0 no  0.108 0 0 
       1  5 DT Q2'  4 no  100.0 100.0 0.696 0.696 0.000 10 2 no  0.000 0 0 
       1  5 DT Q5' 25 no   20.0 100.0 0.017 0.017 0.000  4 1 no  0.000 0 0 
       1  6 DT Q2'  3 no  100.0 100.0 0.583 0.583 0.000 10 2 no  0.000 0 0 
       1  6 DT Q5' 17 no  100.0 100.0 0.531 0.531 0.000  6 1 no  0.000 0 0 
       1  7 DT Q2' 26 no   95.0 100.0 0.110 0.110 0.000  3 0 no  0.003 0 0 
       1  7 DT Q5' 12 no   10.0 100.0 0.016 0.016 0.000  7 2 no  0.000 0 0 
       1 11 DA Q2' 14 no  100.0 100.0 0.000 0.000 0.000  7 3 no  0.009 0 0 
       1 11 DA Q5' 28 no   75.0  99.4 0.057 0.058 0.000  2 0 no  0.083 0 0 
       1 11 DA Q6  33 yes 100.0  99.8 1.800 1.803 0.003  1 0 no  0.236 0 0 
       1 12 DA Q2' 13 no  100.0 100.0 0.895 0.895 0.000  7 3 no  0.009 0 0 
       1 12 DA Q5' 23 no  100.0 100.0 0.307 0.307 0.000  5 2 no  0.000 0 0 
       1 12 DA Q6  32 yes 100.0 100.0 2.544 2.545 0.001  1 0 no  0.108 0 0 
       1 13 DA Q2'  5 no  100.0 100.0 0.872 0.872 0.000 10 3 no  0.010 0 0 
       1 13 DA Q5' 22 no   95.0 100.0 0.271 0.271 0.000  5 2 no  0.000 0 0 
       1 13 DA Q6  31 yes 100.0 100.0 2.560 2.560 0.001  1 0 no  0.105 0 0 
       1 14 DT Q2'  1 no  100.0 100.0 0.611 0.611 0.000 12 4 no  0.010 0 0 
       1 14 DT Q5' 21 no  100.0 100.0 0.413 0.413 0.000  5 2 no  0.000 0 0 
       1 15 DT Q2'  8 no  100.0 100.0 2.546 2.546 0.000  9 3 no  0.000 0 0 
       1 15 DT Q5' 18 no  100.0 100.0 0.147 0.147 0.000  6 2 no  0.013 0 0 
       1 16 DA Q2'  9 no  100.0  94.8 1.636 1.726 0.090  9 4 yes 1.301 1 1 
       1 16 DA Q5' 20 no   15.0 100.0 0.020 0.020 0.000  5 2 no  0.000 0 0 
       1 16 DA Q6  30 yes 100.0 100.0 2.535 2.535 0.000  1 0 no  0.053 0 0 
       1 17 DA Q2' 27 no  100.0 100.0 1.761 1.761 0.000  2 0 no  0.032 0 0 
       1 17 DA Q5' 11 no  100.0  93.9 0.084 0.090 0.005  8 4 yes 1.326 2 2 
       1 17 DA Q6  29 yes 100.0  99.9 2.831 2.834 0.002  1 0 no  0.215 0 0 
    stop_

save_



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