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
369820 1bhi 4216 cing 4-filtered-FRED Wattos check stereo assignment distance


data_1bhi


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        15
    _Stereo_assign_list.Swap_count           9
    _Stereo_assign_list.Swap_percentage      60.0
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  6.7
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   1.706
    _Stereo_assign_list.Total_e_high_states  18.596
    _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  7 PHE QB 15 yes 100.0 100.0 0.632 0.632 0.000  1 0 no  0.000 0 0 
       1  8 LEU QB 12 no  100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1  9 CYS QB  1 yes 100.0 100.0 2.232 2.233 0.001 19 0 no  0.058 0 0 
       1 14 CYS QB  4 yes 100.0  99.9 4.182 4.184 0.002 11 0 no  0.084 0 0 
       1 17 ARG QB  7 no  100.0  82.3 0.015 0.018 0.003  8 0 no  0.203 0 0 
       1 18 PHE QB  6 yes 100.0  50.2 1.711 3.408 1.697 11 2 no  0.032 0 0 
       1 20 ASN QB 14 no   70.0  99.7 0.328 0.329 0.001  1 0 yes 1.395 3 5 
       1 21 GLU QB 10 yes 100.0  99.7 0.190 0.190 0.001  6 0 no  0.100 0 0 
       1 23 HIS QB 13 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 24 LEU QB  8 yes 100.0 100.0 2.368 2.368 0.001  8 2 no  0.049 0 0 
       1 24 LEU QD  2 no   45.0 100.0 0.005 0.005 0.000 14 1 no  0.000 0 0 
       1 26 VAL QG  3 no  100.0 100.0 2.281 2.281 0.000 11 0 no  0.000 0 0 
       1 27 HIS QB  5 yes 100.0 100.0 1.751 1.751 0.000 11 1 no  0.019 0 0 
       1 29 HIS QB  9 yes 100.0 100.0 0.859 0.859 0.000  6 0 no  0.032 0 0 
       1 31 HIS QB 11 yes  95.0  99.8 0.336 0.337 0.001  4 0 no  0.059 0 0 
    stop_

save_



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