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
436313 2k10 15665 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2k10


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        29
    _Stereo_assign_list.Swap_count           12
    _Stereo_assign_list.Swap_percentage      41.4
    _Stereo_assign_list.Deassign_count       24
    _Stereo_assign_list.Deassign_percentage  82.8
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   262.577
    _Stereo_assign_list.Total_e_high_states  385.188
    _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 GLY QA 29 no  100.0   0.0  0.000   0.249  0.249  2 0 no  0.744   0   8 
       1  2 ILE QG 26 no  100.0  24.9  0.539   2.164  1.625  4 0 yes 1.323  20  20 
       1  3 LEU QB 13 no   65.0  32.3  1.001   3.097  2.096  9 0 yes 1.894   7  34 
       1  3 LEU QD 15 no   65.0  33.6  2.620   7.793  5.172  9 1 yes 1.785   5  43 
       1  4 SER QB 27 yes 100.0  96.9  1.596   1.646  0.051  3 0 no  0.228   0   0 
       1  5 SER QB 16 yes 100.0  38.9  2.417   6.211  3.794  9 2 yes 1.793  20  54 
       1  7 LYS QG 18 yes 100.0  47.1  1.354   2.874  1.520  8 0 yes 1.435  20  20 
       1  9 VAL QG  3 yes 100.0  59.3  1.952   3.294  1.342 19 1 yes 1.171  12  22 
       1 11 LYS QG 21 yes 100.0  73.3  1.288   1.757  0.470  5 0 yes 1.687   3   4 
       1 13 VAL QG  6 no  100.0   3.9  0.675  17.249 16.574 17 4 yes 1.927  57  95 
       1 16 ASP QB  5 no   95.0   4.1  0.812  19.847 19.035 17 4 yes 3.130  98 141 
       1 17 LEU QB 19 yes 100.0  72.3  1.287   1.781  0.494  7 0 yes 0.639   0  20 
       1 17 LEU QD 22 no  100.0  98.8  3.118   3.156  0.038  5 1 no  0.229   0   0 
       1 19 GLY QA  1 yes 100.0  53.8 53.939 100.341 46.402 22 6 yes 2.967 210 237 
       1 20 LYS QB 14 no  100.0  74.5  6.844   9.185  2.341  9 1 yes 1.158  13  59 
       1 20 LYS QD 25 no   65.0  13.0  0.715   5.505  4.790  4 0 yes 2.335  40  40 
       1 20 LYS QG 24 no   35.0   8.7  0.187   2.143  1.956  4 0 yes 1.619  13  35 
       1 21 LEU QB 17 no  100.0 100.0  1.242   1.242  0.000  8 0 no  0.000   0   0 
       1 22 LEU QB 12 no  100.0  23.1  3.568  15.418 11.850 11 3 yes 2.481  59 100 
       1 23 GLU QB  4 yes  75.0   3.6  0.765  21.010 20.245 19 6 yes 2.348  98 140 
       1 23 GLU QG  9 yes 100.0  13.3  0.845   6.355  5.509 14 4 yes 1.885  51  61 
       1 25 LEU QB 11 no  100.0  52.2  8.804  16.864  8.060 11 2 yes 1.669  60 140 
       1 25 LEU QD  2 yes 100.0  13.7  8.112  59.344 51.233 21 8 yes 4.258 123 173 
       1 27 CYS QB  7 no  100.0  22.6  3.998  17.675 13.677 15 2 yes 2.336  82 106 
       1 28 LYS QB  8 no  100.0   3.4  1.246  36.380 35.134 14 4 yes 3.136  66  85 
       1 28 LYS QD 28 yes 100.0  47.9  6.845  14.281  7.436  3 1 yes 2.379  20  20 
       1 29 ILE QG 10 yes 100.0  82.7  3.698   4.470  0.772 13 0 yes 0.685   0  23 
       1 31 GLY QA 20 no  100.0  85.1  1.882   2.210  0.328  5 0 no  0.987   0   1 
       1 32 CYS QB 23 no   90.0  76.7  1.263   1.648  0.384  4 0 yes 1.699   2   4 
    stop_

save_



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