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
	642612	6r96	34388	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_6r96


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           5
    _Stereo_assign_list.Swap_percentage      27.8
    _Stereo_assign_list.Deassign_count       13
    _Stereo_assign_list.Deassign_percentage  72.2
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   26.948
    _Stereo_assign_list.Total_e_high_states  47.469
    _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  3 PRO QB  7 no   80.0 13.0 0.525  4.045 3.520  8 4 yes 1.831 13 20 
       1  3 PRO QD  2 yes  75.0 19.7 0.712  3.613 2.901 13 4 yes 1.583 22 41 
       1  4 ILE QG 14 no  100.0 91.1 0.863  0.947 0.085  2 0 yes 1.300  1  1 
       1  5 LEU QB 11 yes 100.0 10.6 1.115 10.559 9.444  3 0 yes 2.973 40 40 
       1  5 LEU QD 18 no  100.0  0.0 0.000  0.000 0.000  1 0 no  0.000  0  0 
       1  8 LEU QD  8 yes 100.0 76.7 8.181 10.663 2.482  6 0 yes 1.286 35 40 
       1 11 LYS QB  6 no  100.0 85.1 3.755  4.414 0.659  8 0 yes 0.785  0 27 
       1 11 LYS QG 17 no   85.0 72.8 1.059  1.454 0.395  1 0 yes 1.604  3  3 
       1 12 PHE QB  4 no  100.0  9.7 0.275  2.840 2.565 10 0 yes 1.639 20 20 
       1 13 GLY QA  9 no  100.0 99.9 0.247  0.247 0.000  4 1 no  0.058  0  0 
       1 14 PRO QB 10 no  100.0  0.0 0.000  0.000 0.000  4 2 no  0.000  0  0 
       1 14 PRO QD  5 yes 100.0 36.6 1.642  4.492 2.849  9 3 yes 1.760 29 38 
       1 15 LYS QB 13 no   90.0 22.6 0.066  0.290 0.225  2 0 yes 0.633  0 17 
       1 16 LEU QD 16 yes  75.0 81.8 1.406  1.719 0.313  1 0 yes 1.437  3  3 
       1 17 PHE QB  3 no  100.0 14.5 0.079  0.544 0.465 12 0 yes 1.316  4  9 
       1 19 LEU QB 15 no  100.0  0.0 0.000  0.000 0.000  1 0 no  0.000  0  0 
       1 20 VAL QG  1 no   60.0 36.4 0.597  1.642 1.044 13 0 yes 1.726  3 31 
       1 23 LYS QB 12 no  100.0  0.0 0.000  0.000 0.000  2 0 no  0.000  0  0 
    stop_

save_

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