NMR Restraints Grid

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

image	mrblock_id	pdb_id	bmrb_id	cing	in_recoord	stage	program	type	subtype	subsubtype
	388867	1nbl	5670	cing	recoord	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1nbl


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        13
    _Stereo_assign_list.Swap_count           7
    _Stereo_assign_list.Swap_percentage      53.8
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  7.7
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   2.028
    _Stereo_assign_list.Total_e_high_states  14.171
    _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  4 CYS QB  2 yes 100.0  89.6 3.675 4.101 0.426 20 2 no  0.106 0 0 
       1  8 LEU QB 11 yes 100.0  87.4 0.286 0.328 0.041  7 0 no  0.251 0 0 
       1 17 ARG QB  8 no   85.0  71.1 0.473 0.666 0.193  9 0 no  0.688 0 8 
       1 18 PHE QB  7 no  100.0   0.0 0.000 0.002 0.002 10 0 no  0.059 0 0 
       1 22 SER QB  6 no   95.0  62.2 1.072 1.724 0.652 11 4 no  0.693 0 4 
       1 24 PRO QB 13 yes 100.0  97.1 0.602 0.620 0.018  3 0 no  0.159 0 0 
       1 24 PRO QD  9 yes 100.0  92.2 0.550 0.596 0.046  9 4 no  0.693 0 2 
       1 35 VAL QG  1 no  100.0 100.0 1.591 1.591 0.000 38 7 no  0.000 0 0 
       1 41 PRO QB 12 yes 100.0 100.0 1.391 1.391 0.000  5 0 no  0.000 0 0 
       1 41 PRO QD  4 yes 100.0  99.7 0.829 0.832 0.002 16 4 no  0.063 0 0 
       1 41 PRO QG  5 no    5.0   0.2 0.000 0.008 0.008 11 3 no  0.169 0 0 
       1 43 SER QB 10 no   80.0  31.1 0.284 0.915 0.631  7 0 yes 1.655 4 8 
       1 46 SER QB  3 yes 100.0  99.3 1.389 1.399 0.010 18 2 no  0.093 0 0 
    stop_

save_

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