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
472595 1a8n cing 4-filtered-FRED Wattos check stereo assignment distance


data_1a8n


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        40
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      5.0
    _Stereo_assign_list.Deassign_count       18
    _Stereo_assign_list.Deassign_percentage  45.0
    _Stereo_assign_list.Model_count          8
    _Stereo_assign_list.Total_e_low_states   1159.656
    _Stereo_assign_list.Total_e_high_states  1276.121
    _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 DG Q2' 20 no  100.0  99.6 5.071   5.089   0.018  8 0 no   0.149  0  0 
       1  1 DG Q2  40 no  100.0 100.0 2.072   2.073   0.001  1 0 no   0.044  0  0 
       1  2 DG Q2' 19 no  100.0  85.5 0.825   0.965   0.140  8 0 no   0.397  0  0 
       1  2 DG Q2  39 no  100.0  99.8 1.951   1.956   0.005  1 0 no   0.095  0  0 
       1  3 DG Q2'  4 no  100.0  41.8 1.315   3.145   1.830 13 0 yes  0.846  0 25 
       1  3 DG Q2  38 no  100.0 100.0 1.948   1.949   0.000  1 0 no   0.039  0  0 
       1  4 DC Q2'  8 no  100.0  91.6 4.927   5.381   0.454 10 0 yes  0.652  0  7 
       1  4 DC Q4  26 no  100.0   7.3 4.913  67.677  62.764  7 0 yes  6.118 16 16 
       1  5 DT Q2' 10 no  100.0  87.8 7.364   8.386   1.022  9 0 yes  1.290  1 10 
       1  6 DT Q2' 25 no  100.0  94.3 6.466   6.860   0.394  7 0 yes  0.742  0  6 
       1  7 DT Q2'  6 yes 100.0  31.1 1.828   5.887   4.059 11 0 yes  1.417 15 27 
       1  8 DT Q2' 24 no  100.0   0.3 0.957 344.833 343.876  7 0 yes 14.189 16 16 
       1  9 DG Q2' 18 no  100.0  86.2 1.786   2.072   0.286  8 0 no   0.531  0  1 
       1  9 DG Q2  37 no  100.0 100.0 2.276   2.276   0.000  1 0 no   0.005  0  0 
       1 10 DG Q2' 17 no  100.0  74.1 0.877   1.183   0.307  8 0 no   0.532  0  2 
       1 10 DG Q2  36 no  100.0 100.0 2.028   2.028   0.001  1 0 no   0.037  0  0 
       1 11 DG Q2'  3 no  100.0  52.7 1.706   3.240   1.534 13 0 yes  0.891  0 19 
       1 11 DG Q2  35 no  100.0 100.0 1.706   1.707   0.001  1 0 no   0.044  0  0 
       1 12 DC Q2' 28 no  100.0  97.8 5.991   6.127   0.136  6 0 no   0.405  0  0 
       1 12 DC Q4  16 no   62.5   1.4 2.334 165.321 162.987  8 0 yes  8.159 32 32 
       2  1 DG Q2' 15 no  100.0  99.6 5.073   5.091   0.018  8 0 no   0.148  0  0 
       2  1 DG Q2  34 no  100.0 100.0 2.070   2.071   0.001  1 0 no   0.046  0  0 
       2  2 DG Q2' 14 no  100.0  85.4 0.822   0.962   0.140  8 0 no   0.398  0  0 
       2  2 DG Q2  33 no  100.0  99.8 1.950   1.954   0.005  1 0 no   0.095  0  0 
       2  3 DG Q2'  2 no  100.0  41.4 1.307   3.156   1.850 13 0 yes  0.906  0 26 
       2  3 DG Q2  32 no  100.0 100.0 1.950   1.950   0.000  1 0 no   0.040  0  0 
       2  4 DC Q2'  7 no  100.0  91.7 4.912   5.359   0.446 10 0 yes  0.641  0  7 
       2  4 DC Q4  23 no  100.0   7.3 4.915  67.664  62.749  7 0 yes  6.114 16 16 
       2  5 DT Q2'  9 no  100.0  87.7 7.335   8.360   1.024  9 0 yes  1.277  1 10 
       2  6 DT Q2' 22 no  100.0  93.6 6.440   6.877   0.437  7 0 yes  0.859  0  7 
       2  7 DT Q2'  5 yes 100.0  31.0 1.847   5.954   4.107 11 0 yes  1.385 17 27 
       2  8 DT Q2' 21 no  100.0   0.3 0.958 344.849 343.891  7 0 yes 14.190 16 16 
       2  9 DG Q2' 13 no  100.0  86.2 1.783   2.068   0.285  8 0 no   0.526  0  1 
       2  9 DG Q2  31 no  100.0 100.0 2.276   2.276   0.000  1 0 no   0.005  0  0 
       2 10 DG Q2' 12 no  100.0  74.0 0.879   1.188   0.309  8 0 no   0.533  0  2 
       2 10 DG Q2  30 no  100.0 100.0 2.031   2.031   0.001  1 0 no   0.035  0  0 
       2 11 DG Q2'  1 no  100.0  53.1 1.668   3.141   1.472 13 0 yes  0.876  0 19 
       2 11 DG Q2  29 no  100.0 100.0 1.705   1.706   0.001  1 0 no   0.045  0  0 
       2 12 DC Q2' 27 no  100.0  97.7 5.911   6.050   0.138  6 0 no   0.397  0  0 
       2 12 DC Q4  11 no   75.0   1.4 2.290 165.258 162.968  8 0 yes  8.154 32 32 
    stop_

save_



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Contact the webmaster for help, if required. Friday, November 16, 2018 12:13:04 AM CST (wattos1)