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
	373735	1dxn	4618	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1dxn


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          10
    _Stereo_assign_list.Total_e_low_states   11.879
    _Stereo_assign_list.Total_e_high_states  24.116
    _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 DC Q2' 16 no  100.0 58.0 0.637 1.099 0.462 10 0 yes 0.556 0  8 
       1  2 DG Q2' 10 yes 100.0 37.4 0.565 1.511 0.946 12 0 yes 0.996 0 10 
       1  3 DC Q2'  9 no  100.0 18.4 0.174 0.945 0.771 12 0 yes 0.812 0 10 
       1  7 DT Q2'  8 no  100.0 62.3 0.610 0.979 0.369 12 0 yes 0.521 0  9 
       1  8 DT Q2' 15 no  100.0 76.6 1.203 1.571 0.368 10 0 yes 0.556 0 10 
       1  9 DT Q2' 14 no  100.0 81.5 1.391 1.707 0.316 10 0 yes 0.524 0 10 
       1 10 DG Q2'  7 no  100.0 43.1 0.865 2.006 1.141 12 0 yes 0.875 0 19 
       1 11 DC Q2'  6 no   60.0 19.7 0.328 1.667 1.339 12 0 yes 1.650 6 15 
       1 12 DG Q2' 18 no   50.0 60.8 0.239 0.394 0.155  8 0 no  0.477 0  0 
       2  1 DC Q2' 13 no  100.0 56.6 0.607 1.072 0.465 10 0 yes 0.561 0 10 
       2  2 DG Q2'  5 yes 100.0 36.0 0.559 1.550 0.992 12 0 yes 1.048 1 11 
       2  3 DC Q2'  4 no  100.0 17.9 0.167 0.938 0.770 12 0 yes 0.808 0 10 
       2  7 DT Q2'  3 no  100.0 62.9 0.620 0.986 0.365 12 0 yes 0.518 0  7 
       2  8 DT Q2' 12 no  100.0 76.5 1.208 1.580 0.372 10 0 yes 0.565 0 10 
       2  9 DT Q2' 11 no  100.0 79.4 1.299 1.636 0.337 10 0 yes 0.537 0 10 
       2 10 DG Q2'  2 no  100.0 36.3 0.712 1.963 1.251 12 0 yes 0.904 0 20 
       2 11 DC Q2'  1 no   60.0 25.4 0.453 1.787 1.334 12 0 yes 1.611 6 17 
       2 12 DG Q2' 17 no  100.0 82.3 0.596 0.725 0.128  8 0 no  0.396 0  0 
    stop_

save_

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