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
	476745	2krz	16655	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2krz


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        22
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      18.2
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   0.013
    _Stereo_assign_list.Total_e_high_states  26.791
    _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  2 C Q4  14 yes 100.0 100.0 3.272 3.273 0.001 2 0 no 0.038 0 0 
       1  2 C Q5' 13 no  100.0  99.6 0.657 0.660 0.003 2 0 no 0.094 0 0 
       1  3 G Q2  22 no  100.0 100.0 1.803 1.803 0.000 1 0 no 0.000 0 0 
       1  3 G Q5' 12 no  100.0 100.0 0.334 0.334 0.000 2 0 no 0.024 0 0 
       1  4 G Q2  21 no  100.0 100.0 2.106 2.106 0.000 1 0 no 0.025 0 0 
       1  4 G Q5' 11 no  100.0  35.4 0.001 0.004 0.002 2 0 no 0.179 0 0 
       1  5 G Q2  20 no  100.0 100.0 2.261 2.261 0.000 1 0 no 0.000 0 0 
       1  5 G Q5' 19 no  100.0   0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 
       1  7 C Q5' 18 no  100.0   0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 
       1  8 C Q5' 10 no  100.0   0.0 0.000 0.000 0.000 2 0 no 0.021 0 0 
       1  9 A Q5'  9 no  100.0   0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 
       1 10 U Q5'  8 no  100.0   0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 
       1 11 A Q5'  7 no  100.0   0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 
       1 13 C Q4   4 yes 100.0 100.0 4.200 4.201 0.001 3 0 no 0.046 0 0 
       1 13 C Q5' 17 no  100.0   0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 
       1 14 C Q4   3 yes 100.0 100.0 4.426 4.427 0.001 3 0 no 0.058 0 0 
       1 14 C Q5'  6 no  100.0  99.6 0.606 0.608 0.002 2 0 no 0.077 0 0 
       1 15 C Q4   2 yes 100.0 100.0 4.650 4.651 0.002 3 0 no 0.073 0 0 
       1 15 C Q5'  1 no  100.0  99.7 0.447 0.449 0.002 3 0 no 0.062 0 0 
       1 16 G Q2  16 no  100.0 100.0 1.956 1.956 0.000 1 0 no 0.019 0 0 
       1 16 G Q5'  5 no   40.0 100.0 0.057 0.057 0.000 2 0 no 0.000 0 0 
       1 17 A Q5' 15 no  100.0   0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 
    stop_

save_

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