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
469137 1adx cing 4-filtered-FRED Wattos check stereo assignment distance


data_1adx


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        35
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      11.4
    _Stereo_assign_list.Deassign_count       7
    _Stereo_assign_list.Deassign_percentage  20.0
    _Stereo_assign_list.Model_count          14
    _Stereo_assign_list.Total_e_low_states   13.044
    _Stereo_assign_list.Total_e_high_states  26.099
    _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 GLN QB 31 no  100.0   0.0 0.000 0.000 0.000  3  0 no  0.000  0  0 
       1  3 PHE QB 13 no   64.3  26.2 0.077 0.295 0.218  9  0 no  0.985  0  5 
       1  4 CYS QB 25 no   50.0  45.3 0.076 0.168 0.092  5  0 no  0.877  0  1 
       1  5 ASN QB 14 no   92.9  84.5 0.059 0.070 0.011  9  4 no  0.656  0  2 
       1  5 ASN QD 29 no   14.3  32.4 0.002 0.005 0.003  4  4 no  0.126  0  0 
       1  6 GLN QE 35 no  100.0   0.0 0.000 0.000 0.000  1  0 no  0.000  0  0 
       1  9 CYS QB 19 no  100.0   0.0 0.000 0.125 0.125  8  4 no  0.798  0  3 
       1 10 PRO QD  4 no  100.0   0.5 0.001 0.187 0.186 16  8 no  0.798  0  5 
       1 10 PRO QG  8 no  100.0  41.5 0.448 1.081 0.633 12  4 yes 0.982  0 12 
       1 12 ASP QB 24 no   71.4  31.3 1.943 6.210 4.268  6  0 yes 3.188 14 14 
       1 13 CYS QB 30 no  100.0 100.0 0.871 0.871 0.000  3  0 no  0.000  0  0 
       1 14 ASP QB 10 no   57.1  37.9 0.169 0.446 0.277 11  0 no  0.743  0  5 
       1 16 ASN QB 18 yes  78.6  70.2 0.262 0.374 0.112  8  4 no  0.774  0  3 
       1 16 ASN QD 20 no  100.0   0.0 0.000 0.004 0.004  7  4 no  0.126  0  0 
       1 18 GLN QB 28 no  100.0   0.0 0.000 0.000 0.000  4  0 no  0.034  0  0 
       1 18 GLN QE 33 no  100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 21 CYS QB 17 no  100.0   0.0 0.000 0.000 0.000  8  3 no  0.064  0  0 
       1 22 GLU QG 23 no   50.0  11.6 0.035 0.301 0.266  6  0 no  0.940  0  3 
       1 23 CYS QB 16 no  100.0  89.9 1.798 2.001 0.203  8  2 no  0.961  0  2 
       1 24 PRO QB  6 yes 100.0  77.0 1.709 2.219 0.510 15  6 yes 0.772  0 14 
       1 24 PRO QD  2 yes  92.9  49.4 0.761 1.541 0.780 19 12 yes 1.101  2 14 
       1 24 PRO QG  9 no   42.9  17.5 0.029 0.164 0.135 12  7 no  0.538  0  2 
       1 25 GLU QB 22 no   71.4  23.4 0.129 0.551 0.422  6  0 yes 0.831  0 15 
       1 26 GLY QA 27 no  100.0   0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
       1 27 TYR QB  5 no   92.9  51.4 2.280 4.432 2.152 15  6 yes 0.663  0  7 
       1 28 ILE QG 21 yes 100.0  99.9 0.572 0.573 0.000  6  0 no  0.070  0  0 
       1 29 LEU QB 11 no  100.0  99.8 0.377 0.377 0.001 10  3 no  0.098  0  0 
       1 29 LEU QD  1 no   78.6  99.3 0.042 0.042 0.000 22  8 no  0.061  0  0 
       1 33 PHE QB  7 no   71.4 100.0 0.008 0.008 0.000 13  2 no  0.000  0  0 
       1 34 ILE QG 12 no  100.0   0.0 0.000 0.000 0.000  9  0 no  0.000  0  0 
       1 35 CYS QB  3 no   85.7  34.8 1.408 4.041 2.634 16  3 yes 1.777 13 27 
       1 37 ASP QB 26 no  100.0   0.0 0.000 0.001 0.001  4  0 no  0.115  0  0 
       1 38 ILE QG 15 no  100.0   0.0 0.000 0.010 0.010  8  0 no  0.266  0  0 
       1 39 ASP QB 32 no  100.0   0.0 0.000 0.000 0.000  2  0 no  0.000  0  0 
       1 40 GLU QB 34 no  100.0   0.0 0.000 0.000 0.000  1  0 no  0.000  0  0 
    stop_

save_



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