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
	482304	1mpe	5654	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1mpe


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          21
    _Stereo_assign_list.Total_e_low_states   0.024
    _Stereo_assign_list.Total_e_high_states  57.203
    _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 29 VAL QG  8 no 100.0  99.9 7.097 7.102 0.005 28 2 no 0.156 0 0 
       1 30 VAL QG  4 no 100.0 100.0 2.691 2.691 0.000 52 4 no 0.000 0 0 
       1 39 VAL QG 12 no 100.0 100.0 3.970 3.971 0.001 26 0 no 0.137 0 0 
       1 54 VAL QG 16 no 100.0 100.0 0.533 0.533 0.000  8 0 no 0.000 0 0 
       2 29 VAL QG  7 no 100.0  99.9 7.091 7.096 0.005 28 2 no 0.137 0 0 
       2 30 VAL QG  3 no 100.0 100.0 2.704 2.704 0.000 52 4 no 0.000 0 0 
       2 39 VAL QG 11 no 100.0 100.0 3.972 3.973 0.001 26 0 no 0.136 0 0 
       2 54 VAL QG 15 no 100.0 100.0 0.533 0.533 0.000  8 0 no 0.000 0 0 
       3 29 VAL QG  6 no 100.0  99.9 7.091 7.096 0.005 28 2 no 0.137 0 0 
       3 30 VAL QG  2 no 100.0 100.0 2.718 2.718 0.000 52 4 no 0.000 0 0 
       3 39 VAL QG 10 no 100.0 100.0 3.979 3.980 0.001 26 0 no 0.121 0 0 
       3 54 VAL QG 14 no 100.0 100.0 0.532 0.532 0.000  8 0 no 0.000 0 0 
       4 29 VAL QG  5 no 100.0  99.9 7.089 7.094 0.005 28 2 no 0.132 0 0 
       4 30 VAL QG  1 no 100.0 100.0 2.690 2.690 0.000 52 4 no 0.000 0 0 
       4 39 VAL QG  9 no 100.0 100.0 3.959 3.960 0.001 26 0 no 0.123 0 0 
       4 54 VAL QG 13 no 100.0 100.0 0.531 0.531 0.000  8 0 no 0.000 0 0 
    stop_

save_

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