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
468161 149d cing 4-filtered-FRED Wattos check stereo assignment distance


data_149d


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        35
    _Stereo_assign_list.Swap_count           10
    _Stereo_assign_list.Swap_percentage      28.6
    _Stereo_assign_list.Deassign_count       14
    _Stereo_assign_list.Deassign_percentage  40.0
    _Stereo_assign_list.Model_count          14
    _Stereo_assign_list.Total_e_low_states   14.656
    _Stereo_assign_list.Total_e_high_states  86.071
    _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 DC Q2' 17 no  100.0  75.1 1.866 2.484 0.619  9 0 yes 0.777  0 12 
       1 1 DC Q4  26 yes 100.0  92.9 3.369 3.627 0.258  5 0 yes 0.819  0  7 
       1 2 DC Q2' 29 no  100.0  90.6 0.795 0.877 0.083  3 0 no  0.321  0  0 
       1 2 DC Q4   9 yes 100.0  65.8 2.549 3.871 1.322 10 0 yes 1.226 14 18 
       1 3 DT Q2' 19 no  100.0  89.4 1.574 1.760 0.186  8 0 no  0.413  0  0 
       1 4 DA Q2'  8 no  100.0  58.6 2.327 3.970 1.643 10 0 yes 1.141  8 28 
       1 4 DA Q6   3 no  100.0  55.2 1.489 2.696 1.207 12 0 yes 1.210 10 15 
       1 5 DT Q2' 16 no  100.0  95.4 2.046 2.144 0.098  9 0 no  0.257  0  0 
       1 6 DT Q2' 31 no   85.7  88.1 0.070 0.079 0.009  2 0 no  0.483  0  0 
       1 7 DC Q2' 35 yes 100.0 100.0 0.269 0.269 0.000  1 0 no  0.000  0  0 
       1 7 DC Q4  25 yes 100.0 100.0 3.019 3.020 0.001  5 0 no  0.075  0  0 
       2 1 DG Q2'  7 no  100.0  94.1 1.779 1.892 0.113 10 0 no  0.331  0  0 
       2 1 DG Q2  34 yes 100.0 100.0 2.320 2.320 0.000  1 0 no  0.019  0  0 
       2 2 DA Q2'  2 no  100.0  97.9 4.116 4.205 0.089 13 0 no  0.309  0  0 
       2 2 DA Q6  15 no  100.0 100.0 6.406 6.409 0.003  9 0 no  0.099  0  0 
       2 3 DA Q2' 20 no  100.0  63.2 2.308 3.650 1.342  7 0 yes 1.394  9 14 
       2 3 DA Q6  24 no  100.0  64.1 2.979 4.644 1.666  5 0 yes 1.063  8 28 
       2 4 DT Q2' 14 no  100.0  86.2 1.067 1.239 0.171  9 0 no  0.467  0  0 
       2 5 DA Q2' 18 no   78.6  18.2 0.043 0.236 0.193  8 0 no  0.523  0  3 
       2 5 DA Q6   1 no  100.0  82.6 4.018 4.864 0.845 14 0 yes 1.016  2 14 
       2 6 DG Q2'  6 no  100.0  82.4 1.434 1.741 0.307 10 0 yes 0.585  0 14 
       2 6 DG Q2  33 yes 100.0 100.0 1.906 1.906 0.000  1 0 no  0.023  0  0 
       2 7 DG Q2' 23 no  100.0  81.0 1.753 2.164 0.410  5 0 yes 0.927  0 11 
       2 7 DG Q2  32 yes 100.0 100.0 2.274 2.274 0.000  1 0 no  0.050  0  0 
       3 1 DC Q2' 13 no  100.0  69.7 2.114 3.035 0.921  9 0 yes 1.087  3 16 
       3 1 DC Q4  27 yes 100.0  65.9 1.939 2.941 1.002  4 0 yes 1.149  9 14 
       3 2 DT Q2'  5 no  100.0  74.3 1.990 2.678 0.688 10 0 yes 0.918  0 13 
       3 3 DT Q2' 12 no  100.0  98.9 4.144 4.192 0.048  9 0 no  0.252  0  0 
       3 4 DG Q2'  4 no  100.0  52.4 1.069 2.042 0.972 11 0 yes 0.964  0 22 
       3 4 DG Q5' 30 no  100.0 100.0 0.368 0.368 0.000  2 0 no  0.000  0  0 
       3 5 DT Q2' 11 no  100.0  87.0 0.913 1.050 0.136  9 0 no  0.477  0  0 
       3 6 DC Q2' 10 no  100.0  88.7 1.790 2.019 0.229  9 0 no  0.428  0  0 
       3 6 DC Q4  22 yes 100.0  99.8 1.835 1.838 0.003  5 0 no  0.065  0  0 
       3 7 DC Q2' 21 no  100.0  95.2 1.822 1.913 0.091  6 0 no  0.352  0  0 
       3 7 DC Q4  28 yes 100.0 100.0 1.654 1.654 0.000  3 0 no  0.035  0  0 
    stop_

save_



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Contact the webmaster for help, if required. Thursday, February 22, 2018 10:34:58 AM CST (wattos1)