NMR Restraints Grid

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

image mrblock_id pdb_id cing stage program type subtype subsubtype
468868 1a9l cing 4-filtered-FRED Wattos check stereo assignment distance


data_1a9l


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        26
    _Stereo_assign_list.Swap_count           25
    _Stereo_assign_list.Swap_percentage      96.2
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          12
    _Stereo_assign_list.Total_e_low_states   0.041
    _Stereo_assign_list.Total_e_high_states  67.378
    _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 G Q2 26 yes 100.0 100.0 2.859 2.859 0.000 1 0 no 0.009 0 0 
       1  2 G Q2 25 yes 100.0 100.0 2.834 2.834 0.000 1 0 no 0.002 0 0 
       1  3 G Q2 24 yes 100.0 100.0 2.761 2.761 0.000 1 0 no 0.017 0 0 
       1  5 G Q2 23 yes 100.0 100.0 2.651 2.651 0.000 1 0 no 0.017 0 0 
       1  6 A Q6 22 yes 100.0 100.0 2.831 2.831 0.001 1 0 no 0.045 0 0 
       1  7 C Q4 21 yes 100.0 100.0 2.391 2.391 0.000 1 0 no 0.015 0 0 
       1  9 C Q4 20 yes 100.0 100.0 2.827 2.827 0.000 1 0 no 0.036 0 0 
       1 10 C Q4 19 yes 100.0 100.0 2.545 2.545 0.000 1 0 no 0.008 0 0 
       1 14 G Q2 18 yes 100.0 100.0 2.509 2.510 0.001 1 0 no 0.058 0 0 
       1 15 G Q2 17 yes 100.0 100.0 2.439 2.439 0.000 1 0 no 0.019 0 0 
       1 17 C Q4 16 yes 100.0 100.0 2.743 2.743 0.000 1 0 no 0.008 0 0 
       1 18 G Q2 15 no  100.0  98.8 2.460 2.490 0.030 1 0 no 0.187 0 0 
       1 21 A Q6 14 yes 100.0  99.6 1.438 1.445 0.006 1 0 no 0.123 0 0 
       1 22 G Q2 13 yes 100.0 100.0 2.861 2.862 0.001 1 0 no 0.043 0 0 
       1 23 A Q6 12 yes 100.0 100.0 2.268 2.268 0.000 1 0 no 0.007 0 0 
       1 24 C Q4 11 yes 100.0 100.0 2.448 2.448 0.000 1 0 no 0.013 0 0 
       1 25 C Q4 10 yes 100.0 100.0 2.283 2.283 0.000 1 0 no 0.000 0 0 
       1 26 G Q2  9 yes 100.0 100.0 2.822 2.823 0.001 1 0 no 0.043 0 0 
       1 27 G Q2  8 yes 100.0 100.0 2.984 2.984 0.000 1 0 no 0.036 0 0 
       1 28 A Q6  7 yes 100.0 100.0 2.221 2.221 0.000 1 0 no 0.023 0 0 
       1 29 G Q2  6 yes 100.0 100.0 2.312 2.312 0.000 1 0 no 0.007 0 0 
       1 34 C Q4  5 yes 100.0 100.0 2.584 2.584 0.000 1 0 no 0.001 0 0 
       1 35 A Q6  4 yes 100.0 100.0 2.398 2.398 0.000 1 0 no 0.018 0 0 
       1 36 C Q4  3 yes 100.0 100.0 2.859 2.859 0.000 1 0 no 0.025 0 0 
       1 37 C Q4  2 yes 100.0 100.0 3.031 3.031 0.000 1 0 no 0.023 0 0 
       1 38 C Q4  1 yes 100.0 100.0 2.978 2.978 0.000 1 0 no 0.011 0 0 
    stop_

save_



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