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
	469384	1afj	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1afj


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        10
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      20.0
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  30.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   10.040
    _Stereo_assign_list.Total_e_high_states  237.841
    _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  7 LEU QD  3 no  100.0 100.0  2.817  2.817 0.000 15 2 no  0.000  0  0 
       1 25 LEU QD  8 no  100.0 100.0  0.317  0.317 0.000  7 1 no  0.000  0  0 
       1 30 GLY QA  6 no   85.0  98.9  0.493  0.498 0.005  8 0 no  0.154  0  0 
       1 37 GLY QA  9 no   90.0  99.6  0.071  0.071 0.000  6 0 no  0.051  0  0 
       1 47 PHE QD  2 yes  95.0  94.6 94.476 99.869 5.393 15 2 yes 3.790 11 11 
       1 47 PHE QE  5 yes  95.0  95.0 59.883 63.014 3.131 13 2 yes 3.861  9 11 
       1 57 LEU QD  1 no  100.0  77.2  4.920  6.371 1.451 30 7 yes 1.367  1  1 
       1 65 GLY QA  7 no  100.0  50.8  0.026  0.051 0.025  7 1 no  0.152  0  0 
       1 66 TYR QD  4 no  100.0  99.9 64.800 64.833 0.033 14 1 no  0.184  0  0 
       1 66 TYR QE 10 no    5.0 100.0  0.000  0.000 0.000  1 0 no  0.000  0  0 
    stop_

save_

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