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
	647208	6knp	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_6knp


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        10
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      10.0
    _Stereo_assign_list.Deassign_count       6
    _Stereo_assign_list.Deassign_percentage  60.0
    _Stereo_assign_list.Model_count          22
    _Stereo_assign_list.Total_e_low_states   109.013
    _Stereo_assign_list.Total_e_high_states  125.838
    _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 10 no   68.2  62.5 0.122  0.196  0.073  1 0 yes 1.148   1   1 
       1  2 PHE QB  4 no  100.0 100.0 0.020  0.020  0.000  5 0 no  0.298   0   0 
       1  3 ARG QB  1 no   59.1   0.5 0.324 61.846 61.523 12 4 yes 4.078 132 132 
       1  3 ARG QD  5 no  100.0  57.6 7.422 12.882  5.461  5 3 yes 2.314  22  22 
       1  3 ARG QG  3 no  100.0  30.8 2.790  9.052  6.261  7 3 yes 2.467  22  22 
       1  4 SER QB  7 no    4.5 100.0 0.002  0.002  0.000  4 0 no  0.000   0   0 
       1  6 CYS QB  8 no  100.0  12.9 1.945 15.113 13.167  3 0 yes 3.618  22  44 
       1  8 PRO QD  9 no  100.0   0.0 0.000  0.000  0.000  1 0 no  0.000   0   0 
       1  9 PHE QB  2 yes 100.0  15.7 4.200 26.728 22.528  8 0 yes 3.017  66  66 
       1 10 CYS QB  6 no  100.0   0.0 0.000  0.000  0.000  4 0 no  0.000   0   0 
    stop_

save_

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