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
	396426	1se7	6127	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1se7


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        11
    _Stereo_assign_list.Swap_count           3
    _Stereo_assign_list.Swap_percentage      27.3
    _Stereo_assign_list.Deassign_count       11
    _Stereo_assign_list.Deassign_percentage  100.0
    _Stereo_assign_list.Model_count          7
    _Stereo_assign_list.Total_e_low_states   1148.563
    _Stereo_assign_list.Total_e_high_states  1285.136
    _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 17 VAL QG  4 no   71.4  1.2  1.247 107.048 105.801 16 0 yes 4.230  78 101 
       1 19 VAL QG 11 no   85.7  7.9  1.504  19.034  17.530  2 0 yes 3.417  14  14 
       1 21 LEU QD  7 yes  85.7 29.8 24.051  80.827  56.776  8 0 yes 3.943  50  56 
       1 26 VAL QG  5 no   71.4 16.5 17.519 105.973  88.454 11 2 yes 4.099  75  76 
       1 32 LEU QD  1 yes  85.7  2.2  9.727 443.355 433.628 78 6 yes 4.196 378 436 
       1 36 VAL QG  6 no   14.3  0.4  0.322  74.683  74.361  8 0 yes 3.783  55  55 
       1 41 VAL QG  2 yes 100.0 33.0 57.099 173.238 116.139 23 2 yes 4.151 112 143 
       1 49 LEU QD  9 no  100.0 20.5  7.225  35.324  28.099  3 0 yes 3.580  21  21 
       1 63 LEU QD 10 no   42.9  2.6  0.485  18.888  18.403  2 0 yes 4.405  14  14 
       1 65 LEU QD  8 no   71.4 10.2  4.906  47.924  43.018  5 0 yes 3.811  34  35 
       1 67 LEU QD  3 no   71.4  7.0 12.488 178.842 166.353 23 6 yes 4.303 149 155 
    stop_

save_

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