NMR Restraints Grid

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

image mrblock_id pdb_id cing in_recoord stage program type subtype subsubtype
468706 1a6x cing recoord 4-filtered-FRED Wattos check stereo assignment distance


data_1a6x


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        24
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      16.7
    _Stereo_assign_list.Deassign_count       2
    _Stereo_assign_list.Deassign_percentage  8.3
    _Stereo_assign_list.Model_count          49
    _Stereo_assign_list.Total_e_low_states   7.924
    _Stereo_assign_list.Total_e_high_states  185.553
    _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 11 GLY QA 16 no   95.9 100.0  0.932  0.932 0.000 3 0 no  0.005  0  0 
       1 14 VAL QG 22 no   98.0 100.0  0.091  0.091 0.000 2 0 no  0.000  0  0 
       1 19 VAL QG  4 no  100.0  99.6  3.450  3.464 0.013 7 1 no  0.510  0  1 
       1 22 PHE QD  5 no  100.0 100.0 39.300 39.301 0.000 7 3 no  0.037  0  0 
       1 22 PHE QE 11 no  100.0 100.0 46.134 46.135 0.001 5 2 no  0.083  0  0 
       1 23 TYR QD  9 yes 100.0 100.0 20.889 20.889 0.000 5 1 no  0.038  0  0 
       1 23 TYR QE  8 yes 100.0 100.0 18.333 18.333 0.000 5 1 no  0.001  0  0 
       1 33 PHE QD  7 yes 100.0 100.0 12.682 12.682 0.000 5 0 no  0.009  0  0 
       1 33 PHE QE 14 yes 100.0 100.0  5.256  5.256 0.000 4 2 no  0.007  0  0 
       1 36 VAL QG 18 no  100.0 100.0  0.200  0.200 0.000 3 1 no  0.000  0  0 
       1 37 GLY QA 20 no  100.0 100.0  0.274  0.274 0.000 3 2 no  0.003  0  0 
       1 38 GLN QE 24 no   71.4  82.2  0.395  0.481 0.086 1 0 no  0.901  0  5 
       1 40 VAL QG  2 no  100.0 100.0  3.148  3.148 0.000 8 2 no  0.000  0  0 
       1 43 GLY QA 23 no  100.0  91.5  2.515  2.749 0.235 2 1 yes 1.813  2 11 
       1 49 VAL QG  1 no  100.0 100.0  2.227  2.227 0.000 9 0 no  0.000  0  0 
       1 64 GLY QA  6 no   93.9 100.0  0.218  0.218 0.000 5 0 no  0.021  0  0 
       1 66 VAL QG 13 no  100.0 100.0  3.616  3.616 0.000 4 1 no  0.000  0  0 
       1 70 LEU QD 12 no  100.0 100.0  0.900  0.900 0.000 4 0 no  0.000  0  0 
       1 71 VAL QG  3 no  100.0 100.0  1.046  1.046 0.000 8 3 no  0.000  0  0 
       1 74 GLY QA 17 no  100.0 100.0  0.624  0.624 0.000 3 1 no  0.013  0  0 
       1 75 GLN QE 21 no  100.0   0.0  0.000  0.000 0.000 2 0 no  0.002  0  0 
       1 79 PHE QD 10 no   73.5  65.8 14.587 22.176 7.589 5 2 yes 4.235 39 40 
       1 83 LEU QD 19 no  100.0   0.0  0.000  0.000 0.000 3 2 no  0.000  0  0 
       1 84 VAL QG 15 no  100.0 100.0  0.811  0.811 0.000 3 0 no  0.000  0  0 
    stop_

save_



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Contact the webmaster for help, if required. Monday, August 20, 2018 6:03:34 AM CDT (wattos1)