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
	387401	1me0	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1me0


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        15
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  6.7
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   0.828
    _Stereo_assign_list.Total_e_high_states  22.612
    _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 DG Q2'  6 no 100.0  98.6 2.573 2.609 0.036 7 0 no  0.160 0  0 
       1  2 DG Q2'  5 no 100.0  98.8 2.229 2.255 0.026 7 0 no  0.168 0  0 
       1  2 DG Q5' 15 no 100.0  99.9 0.494 0.494 0.000 1 0 no  0.037 0  0 
       1  3 DA Q2'  3 no 100.0  99.1 2.115 2.134 0.019 8 0 no  0.179 0  0 
       1  3 DA Q5' 14 no 100.0 100.0 0.716 0.716 0.000 1 0 no  0.028 0  0 
       1  4 DC Q2'  2 no 100.0  98.7 1.936 1.961 0.025 8 0 no  0.160 0  0 
       1  4 DC Q5' 13 no 100.0 100.0 1.174 1.175 0.000 1 0 no  0.043 0  0 
       1  9 DG Q2'  1 no 100.0  77.1 2.186 2.837 0.651 9 0 yes 0.923 0 10 
       1  9 DG Q5' 12 no 100.0 100.0 1.433 1.433 0.000 1 0 no  0.000 0  0 
       1 10 DT Q2'  7 no 100.0  98.8 1.844 1.867 0.023 6 0 no  0.181 0  0 
       1 10 DT Q5' 11 no 100.0 100.0 0.651 0.651 0.000 1 0 no  0.030 0  0 
       1 11 DC Q2'  4 no 100.0  97.6 1.557 1.595 0.038 7 0 no  0.193 0  0 
       1 11 DC Q5' 10 no 100.0 100.0 0.759 0.759 0.000 1 0 no  0.023 0  0 
       1 12 DC Q2'  8 no 100.0  99.4 1.479 1.488 0.008 3 0 no  0.128 0  0 
       1 12 DC Q5'  9 no 100.0 100.0 0.637 0.638 0.000 1 0 no  0.026 0  0 
    stop_

save_

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