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
	375085	1exl	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1exl


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       18
    _Stereo_assign_list.Deassign_percentage  100.0
    _Stereo_assign_list.Model_count          30
    _Stereo_assign_list.Total_e_low_states   720.512
    _Stereo_assign_list.Total_e_high_states  814.974
    _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'  2 no  100.0 13.7 13.617 99.466 85.849 7 0 yes 4.938 210 210 
       1  2 DA Q2' 11 no  100.0 14.3  6.660 46.606 39.946 4 0 yes 4.786 120 120 
       1  3 DG Q2' 10 no   70.0  0.0  0.000 50.295 50.295 4 0 yes 4.793 120 120 
       1  4 DT Q2'  1 no  100.0  9.3  7.475 80.363 72.888 7 0 yes 4.441 210 210 
       1  7 DG Q2' 18 no   70.0  2.4  0.194  7.945  7.751 1 0 yes 3.131  30  30 
       1  8 DT Q2'  9 no   80.0  4.7  2.164 45.752 43.589 4 0 yes 4.355 120 120 
       1  9 DC Q2' 16 no    0.0  0.0  0.000 17.130 17.130 2 0 yes 3.406  60  60 
       1 10 DA Q2'  4 yes 100.0  2.0  1.159 57.964 56.805 5 0 yes 4.575 150 150 
       2  1 DG Q2' 14 no  100.0 34.0 13.863 40.736 26.874 3 0 yes 4.046  90  90 
       2  2 DT Q2'  8 no   80.0  0.0  0.000 53.615 53.615 4 0 yes 5.348 120 120 
       2  3 DG Q2' 15 no    0.0  0.0  0.000 21.124 21.124 2 0 yes 4.268  60  60 
       2  4 DA Q2'  7 no  100.0 29.2 17.836 61.155 43.319 4 0 yes 4.402 120 120 
       2  5 DC Q2'  6 no  100.0 23.9  9.661 40.394 30.733 4 0 yes 3.159 120 120 
       2  6 DT Q2'  3 no  100.0 13.0  8.930 68.949 60.019 5 0 yes 4.583 150 150 
       2  7 DC Q2'  5 no   76.7  0.0  0.000 35.823 35.823 4 0 yes 3.939 120 120 
       2  8 DA Q2' 13 no  100.0 11.8  5.514 46.644 41.130 3 0 yes 4.361  90  90 
       2 10 DT Q2' 17 yes 100.0 43.3  3.695  8.536  4.841 1 0 yes 2.291  30  30 
       2 11 DG Q2' 12 no  100.0 11.4  3.696 32.478 28.782 3 0 yes 4.254  90  90 
    stop_

save_

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