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
619071 5y0j 36107 cing 4-filtered-FRED Wattos check stereo assignment distance


data_5y0j


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        26
    _Stereo_assign_list.Swap_count           5
    _Stereo_assign_list.Swap_percentage      19.2
    _Stereo_assign_list.Deassign_count       5
    _Stereo_assign_list.Deassign_percentage  19.2
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   6.423
    _Stereo_assign_list.Total_e_high_states  59.072
    _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  2 PHE QB 26 no   10.0 100.0  0.000  0.000 0.000  1 1 no  0.000  0  0 
       1  3 CYS QB  7 no  100.0 100.0  2.295  2.296 0.001 14 0 no  0.077  0  0 
       1  4 TRP QB 21 no  100.0  96.0  4.409  4.595 0.186  6 2 no  0.047  0  0 
       1  5 ASN QB 11 no   70.0  83.6  2.052  2.455 0.403 12 6 yes 1.309 11 37 
       1  5 ASN QD 22 no   35.0 100.0  0.018  0.018 0.000  6 4 no  0.000  0  0 
       1  6 VAL QG 25 no  100.0   0.0  0.000  0.000 0.000  1 1 no  0.000  0  0 
       1  7 CYS QB  4 yes 100.0  81.1  7.893  9.731 1.837 15 5 yes 1.714 14 14 
       1  8 VAL QG 12 no  100.0  98.0 14.224 14.508 0.285 12 7 no  0.288  0  0 
       1  9 TYR QB  9 no  100.0  99.7  2.900  2.908 0.008 12 0 no  0.119  0  0 
       1 10 ARG QB  2 no   90.0  66.8  0.378  0.565 0.187 17 9 no  0.333  0  0 
       1 10 ARG QG  6 no   60.0  37.5  0.255  0.679 0.424 15 9 yes 1.034  1 14 
       1 11 ASN QB  5 yes 100.0  99.9  0.692  0.692 0.000 15 7 no  0.069  0  0 
       1 11 ASN QD 15 no   80.0   1.0  0.000  0.015 0.015  8 8 no  0.333  0  0 
       1 13 VAL QG 16 no   95.0  98.4  1.544  1.570 0.026  7 0 no  0.557  0  1 
       1 14 ARG QB  3 yes 100.0  40.2  1.535  3.818 2.283 16 5 no  0.325  0  0 
       1 14 ARG QD 24 no   70.0  60.4  0.025  0.042 0.017  1 1 no  0.325  0  0 
       1 14 ARG QG  8 no  100.0  89.0  0.359  0.404 0.045 14 5 no  0.340  0  0 
       1 15 VAL QG 13 no   85.0  94.3  8.538  9.057 0.519 11 4 yes 1.681  4  6 
       1 16 CYS QB 17 yes 100.0  99.9  2.230  2.233 0.003  7 1 no  0.102  0  0 
       1 17 HIS QB 20 no   90.0  79.7  0.006  0.008 0.002  6 0 no  0.094  0  0 
       1 19 ARG QB 19 no   50.0 100.0  0.014  0.014 0.000  6 0 no  0.000  0  0 
       1 19 ARG QD 23 no  100.0   0.0  0.000  0.000 0.000  1 0 no  0.000  0  0 
       1 19 ARG QG  1 yes 100.0  99.5  1.537  1.545 0.007 18 0 no  0.130  0  0 
       1 20 CYS QB 10 no  100.0  99.1  1.469  1.482 0.013 12 2 no  0.116  0  0 
       1 21 ASN QB 14 no   55.0  57.5  0.153  0.267 0.113 11 7 yes 1.451  1  1 
       1 21 ASN QD 18 no   70.0  71.9  0.122  0.170 0.048  7 4 no  0.901  0  5 
    stop_

save_



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