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
	636476	6mw6	30530	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_6mw6


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      11.1
    _Stereo_assign_list.Deassign_count       16
    _Stereo_assign_list.Deassign_percentage  88.9
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   74.949
    _Stereo_assign_list.Total_e_high_states  175.028
    _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  6 yes  85.0 19.8  8.093 40.949 32.856 19  3 yes 4.145 92 136 
       1  2 GLY QA 14 no   90.0 62.6  0.884  1.412  0.529 14  1 yes 1.436  2  11 
       1  4 GLY QA  5 no  100.0 88.0  2.468  2.805  0.337 23  8 yes 1.015  1   6 
       1  5 LYS QB 15 no   95.0 97.7  0.419  0.429  0.010 14  6 no  0.337  0   0 
       1  5 LYS QG 10 no   55.0 16.8  0.021  0.124  0.103 17  7 no  0.610  0   3 
       1  6 ILE QG  3 no  100.0 67.9 14.817 21.819  7.002 28  4 yes 1.670 20  86 
       1  7 ILE QG  7 no  100.0 71.3  2.506  3.516  1.011 18  1 yes 1.779  8  18 
       1  8 GLU QB  2 no  100.0 63.0 20.361 32.306 11.946 35  4 yes 2.471 90 144 
       1  9 TYR QB 12 no  100.0 32.2  1.267  3.939  2.672 15  0 yes 2.415 17  26 
       1 10 PHE QB  9 no  100.0 64.6 10.356 16.024  5.668 17  1 yes 2.715 33  69 
       1 11 ILE QG 11 no   95.0 48.8  3.023  6.192  3.170 16  0 yes 2.582 20  23 
       1 12 GLY QA 17 no  100.0 77.6  3.627  4.676  1.049  9  0 yes 2.164  6  14 
       1 13 GLY QA 18 no   35.0  1.5  0.002  0.112  0.110  5  0 yes 1.225  1   2 
       1 14 GLY QA 13 no   75.0  8.2  0.297  3.599  3.302 14  0 yes 2.134 22  41 
       1 16 GLY QA 16 no  100.0 86.6  7.014  8.097  1.083 11  0 yes 1.422  8  23 
       1 17 ARG QB  1 no  100.0 92.4 19.542 21.146  1.604 36 11 yes 1.269  4  33 
       1 17 ARG QG  4 no  100.0 71.2  4.074  5.721  1.647 24  4 yes 2.071 10  25 
       1 19 GLY QA  8 yes  80.0 60.6  1.310  2.162  0.851 18  2 yes 1.547  6  15 
    stop_

save_

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