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
484816 2jsg 15362 cing 4-filtered-FRED Wattos check stereo assignment distance 

data_2jsg


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _Stereo_assign_list.Swap_count           7
    _Stereo_assign_list.Swap_percentage      41.2
    _Stereo_assign_list.Deassign_count       7
    _Stereo_assign_list.Deassign_percentage  41.2
    _Stereo_assign_list.Model_count          11
    _Stereo_assign_list.Total_e_low_states   149.337
    _Stereo_assign_list.Total_e_high_states  463.207
    _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 C Q4  10 yes 100.0  52.4 25.419  48.501 23.082 13 5 yes 2.263 55 55 
       1  1 C Q5' 15 no  100.0 100.0  1.793   1.793  0.000  7 0 no  0.020  0  0 
       1  2 C Q4   8 yes 100.0  73.5  7.424  10.096  2.672 13 4 yes 1.268 11 11 
       1  2 C Q5'  7 no  100.0 100.0 16.814  16.814  0.000 15 2 no  0.021  0  0 
       1  3 U Q5'  6 no  100.0 100.0 16.456  16.457  0.001 15 2 no  0.028  0  0 
       1  4 C Q4   9 yes 100.0  53.7 24.861  46.309 21.447 13 5 yes 2.048 44 44 
       1  4 C Q5'  5 no  100.0 100.0 15.440  15.442  0.001 15 2 no  0.032  0  0 
       1  5 C Q4  16 yes 100.0  66.7  3.747   5.615  1.868  7 4 yes 1.386 11 22 
       1  5 C Q5' 14 no  100.0 100.0 14.228  14.228  0.000  8 2 no  0.000  0  0 
       1  8 U Q5' 17 no  100.0 100.0  1.283   1.283  0.000  4 0 no  0.007  0  0 
       1 12 A Q5' 13 yes  81.8  32.5  2.154   6.619  4.465  9 0 yes 1.503 27 36 
       1 13 G Q2  12 yes 100.0  55.9 59.642 106.654 47.012 11 3 yes 4.260 66 66 
       1 13 G Q5'  4 no  100.0  97.2 17.106  17.593  0.487 17 2 no  0.746  0  6 
       1 14 G Q5'  3 no  100.0 100.0 15.974  15.974  0.000 17 2 no  0.013  0  0 
       1 15 A Q5'  2 no  100.0 100.0 15.289  15.296  0.007 17 2 no  0.066  0  0 
       1 16 G Q2  11 yes 100.0  55.8 60.947 109.240 48.293 11 3 yes 4.293 66 66 
       1 16 G Q5'  1 no  100.0 100.0 15.294  15.294  0.000 17 2 no  0.012  0  0 
    stop_

save_

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