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
612134 5miz 26889 cing 4-filtered-FRED Wattos check stereo assignment distance


data_5miz


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        22
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      4.5
    _Stereo_assign_list.Deassign_count       8
    _Stereo_assign_list.Deassign_percentage  36.4
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   619.089
    _Stereo_assign_list.Total_e_high_states  695.336
    _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  5 GLN QB 19 no   90.0  99.9  0.258   0.258   0.000 2 0 no   0.031  0  0 
       1  5 GLN QG 18 no   20.0  33.7  0.001   0.004   0.002 2 0 no   0.131  0  0 
       1  6 CYS QB 22 no  100.0   0.0  0.000   0.000   0.000 1 0 no   0.000  0  0 
       1  7 CYS QB 13 no  100.0 100.0  0.003   0.003   0.000 3 0 no   0.133  0  0 
       1  9 SER QB 10 no  100.0  94.4  0.034   0.036   0.002 4 0 no   0.139  0  0 
       1 10 VAL QG 21 yes  90.0  19.3  4.448  23.100  18.651 1 0 yes  8.781  6  6 
       1 17 GLU QG  3 no   90.0  63.0  0.107   0.169   0.063 7 0 no   0.337  0  0 
       2  3 ASN QD 17 no  100.0   0.0  0.000   0.000   0.000 2 0 no   0.000  0  0 
       2  4 GLN QB  5 no  100.0  20.8 34.408 165.261 130.852 6 1 yes 12.558 10 11 
       2  4 GLN QG  2 no   70.0  88.3  0.911   1.032   0.121 7 0 no   0.336  0  0 
       2  5 HIS QB  1 no   60.0   6.4  5.696  89.513  83.817 8 0 yes 11.658 19 20 
       2  7 CYS QB 12 no   70.0  78.0  0.097   0.125   0.027 3 0 no   0.436  0  0 
       2  9 SER QB  9 no  100.0  63.7  0.642   1.009   0.366 4 0 yes  1.877  1  1 
       2 10 HIS QB  8 no   90.0  98.2  0.813   0.828   0.015 4 0 no   0.282  0  0 
       2 13 GLU QB  7 no  100.0  19.6 16.885  86.086  69.202 4 0 yes 13.121 11 13 
       2 13 GLU QG  4 no   70.0   3.5  7.691 221.273 213.582 6 1 yes 14.643 19 19 
       2 19 CYS QB 20 no   30.0   8.7  0.707   8.141   7.433 1 0 yes  4.813  4  4 
       2 21 GLU QB 11 no  100.0   0.0  0.000   0.011   0.011 3 0 no   0.109  0  0 
       2 21 GLU QG 16 no   80.0  81.1  0.061   0.075   0.014 2 0 no   0.229  0  0 
       2 25 PHE QB 15 no   90.0  95.5  0.033   0.035   0.002 2 0 no   0.073  0  0 
       2 29 LYS QB  6 no   60.0   2.7  2.607  97.150  94.543 4 0 yes 13.924 10 10 
       2 29 LYS QG 14 no   90.0  68.7  0.844   1.229   0.385 2 0 no   0.976  0  4 
    stop_

save_



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