NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing in_recoord stage program type subtype subsubtype
371841 1cxr 4509 cing recoord 4-filtered-FRED Wattos check stereo assignment distance


data_1cxr


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        50
    _Stereo_assign_list.Swap_count           9
    _Stereo_assign_list.Swap_percentage      18.0
    _Stereo_assign_list.Deassign_count       15
    _Stereo_assign_list.Deassign_percentage  30.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   55.406
    _Stereo_assign_list.Total_e_high_states  238.185
    _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  3 CYS QB  4 no   30.0   1.7  0.116  6.685  6.569 13 6 yes 2.329 11 18 
       1  4 CYS QB 48 no   60.0  80.0  0.012  0.015  0.003  1 0 no  0.183  0  0 
       1  5 PRO QB 50 no  100.0   0.0  0.000  0.000  0.000  1 1 no  0.000  0  0 
       1  5 PRO QD 16 no   80.0  30.3  0.146  0.483  0.337  6 1 yes 1.258  2  3 
       1  5 PRO QG 30 no  100.0  93.4  1.936  2.072  0.137  4 2 yes 1.093  1  1 
       1  6 SER QB 47 no  100.0   0.0  0.000  0.000  0.000  1 0 no  0.000  0  0 
       1  7 ILE QG 34 no   70.0  31.3  0.158  0.504  0.346  3 0 yes 1.522  1  5 
       1  8 VAL QG 41 no  100.0   0.0  0.000  0.000  0.000  2 0 no  0.000  0  0 
       1 10 ARG QB 33 no   50.0  77.5  0.149  0.192  0.043  3 0 no  0.324  0  0 
       1 10 ARG QD 40 no  100.0 100.0  0.000  0.000  0.000  2 0 no  0.024  0  0 
       1 11 SER QB 39 yes  80.0  45.6  0.250  0.548  0.299  2 0 yes 1.021  1  5 
       1 12 ASN QB  3 no   80.0  44.0  0.512  1.163  0.651 13 4 no  0.593  0  4 
       1 12 ASN QD 21 yes 100.0  68.2  0.285  0.417  0.132  6 4 no  0.490  0  0 
       1 13 PHE QB 19 no  100.0  50.7  0.837  1.652  0.815  6 2 yes 1.120  1  4 
       1 13 PHE QD  1 no   80.0  79.1 54.317 68.679 14.362 14 7 yes 4.335 24 50 
       1 13 PHE QE 18 no   80.0  88.1 28.286 32.110  3.824  6 2 yes 3.417  6 10 
       1 14 ASN QB  9 yes 100.0  44.5  0.302  0.678  0.376  8 4 no  0.374  0  0 
       1 14 ASN QD 20 yes 100.0  98.6  0.255  0.258  0.004  6 4 no  0.191  0  0 
       1 15 VAL QG 22 no  100.0   0.0  0.000  0.000  0.000  5 0 no  0.000  0  0 
       1 16 CYS QB 35 no   30.0 100.0  0.010  0.010  0.000  3 1 no  0.000  0  0 
       1 17 ARG QB 15 no   80.0  54.5  0.379  0.695  0.316  6 0 no  0.816  0  6 
       1 17 ARG QD 28 no   10.0   5.8  0.028  0.485  0.457  4 0 yes 1.242  2  4 
       1 17 ARG QG 27 no   60.0   9.0  0.113  1.249  1.137  4 0 yes 1.664  3 11 
       1 18 LEU QB 29 no   90.0  42.8  1.001  2.339  1.339  4 1 yes 3.192  1  7 
       1 18 LEU QD 42 no  100.0   0.0  0.000  0.000  0.000  2 1 no  0.000  0  0 
       1 19 PRO QD 46 no  100.0 100.0  0.013  0.013  0.000  1 0 no  0.265  0  0 
       1 20 GLY QA 45 no  100.0   0.0  0.000  0.000  0.000  1 0 no  0.000  0  0 
       1 23 GLU QB 26 no  100.0  90.2  0.452  0.501  0.049  4 0 no  0.231  0  0 
       1 25 ILE QG 44 no  100.0   0.0  0.000  0.000  0.000  1 0 no  0.000  0  0 
       1 26 CYS QB  6 no  100.0  41.5  3.295  7.932  4.637 10 3 yes 1.988  7 27 
       1 29 TYR QB 17 no   50.0  36.5  0.134  0.366  0.232  6 2 no  0.960  0  7 
       1 29 TYR QD 31 no  100.0  99.5  5.805  5.836  0.031  4 3 no  0.391  0  0 
       1 29 TYR QE 49 no  100.0 100.0  5.668  5.668  0.000  1 1 no  0.000  0  0 
       1 31 GLY QA 38 no   70.0  73.8  0.054  0.073  0.019  2 0 no  0.364  0  0 
       1 32 CYS QB  2 no  100.0  74.6  7.722 10.353  2.632 13 1 yes 1.441  4 12 
       1 33 ILE QG  7 no   30.0   5.1  0.031  0.612  0.581  8 2 no  0.834  0  6 
       1 34 ILE QG 14 no  100.0  94.6  0.050  0.053  0.003  6 0 no  0.701  0  1 
       1 35 ILE QG 25 yes  90.0  84.5  0.193  0.228  0.035  4 0 no  0.418  0  0 
       1 36 PRO QD 43 no  100.0 100.0  0.072  0.072  0.000  1 0 no  0.441  0  0 
       1 37 GLY QA 37 no   70.0  89.2  0.171  0.191  0.021  2 0 no  0.429  0  0 
       1 40 CYS QB 12 no  100.0  88.6  1.931  2.179  0.248  7 3 no  0.768  0  3 
       1 41 PRO QB 24 no  100.0  73.9  0.338  0.457  0.119  5 1 no  0.765  0  1 
       1 41 PRO QD 10 yes 100.0  68.3  0.419  0.613  0.194  8 5 no  0.768  0  3 
       1 42 GLY QA 36 no   50.0  14.9  0.012  0.084  0.071  2 0 no  0.353  0  0 
       1 43 ASP QB 23 no   60.0  57.6  1.296  2.251  0.956  5 1 no  0.000  0  0 
       1 44 TYR QB 13 no   60.0  16.4  0.498  3.044  2.545  7 4 yes 1.096  1  4 
       1 44 TYR QD  5 yes 100.0  69.5 24.703 35.562 10.859 11 5 yes 1.943 12 23 
       1 44 TYR QE 11 yes 100.0  99.2 40.220 40.550  0.331  7 1 no  0.827  0  3 
       1 46 ASN QB  8 no   40.0  10.2  0.075  0.730  0.655  8 4 no  0.635  0  3 
       1 46 ASN QD 32 yes 100.0  93.2  0.539  0.578  0.040  4 4 no  0.391  0  0 
    stop_

save_



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