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
	646523	6mie	30517	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_6mie


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        12
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      16.7
    _Stereo_assign_list.Deassign_count       10
    _Stereo_assign_list.Deassign_percentage  83.3
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   18.293
    _Stereo_assign_list.Total_e_high_states  35.282
    _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  25 GLU QG  6 no   50.0 20.6 0.187  0.907 0.720 3 0 yes 1.456  5  6 
       1  42 ILE QG 10 no   70.0  3.4 0.025  0.729 0.705 2 0 yes 1.450  3  4 
       1  55 ILE QG 12 no   60.0 65.9 0.186  0.282 0.096 1 0 no  0.774  0  1 
       1 105 ARG QD 11 no  100.0 94.5 1.097  1.160 0.063 1 0 no  0.427  0  0 
       1 105 ARG QG  9 no   70.0 68.6 0.610  0.889 0.279 2 0 yes 1.229  1  2 
       1 120 MET QG  4 no   70.0 12.2 0.071  0.587 0.515 5 0 yes 1.107  3  6 
       1 137 ILE QG  5 no   90.0 67.8 0.891  1.315 0.424 3 0 yes 1.810  1  1 
       1 140 ILE QG  8 no   40.0  6.4 0.031  0.488 0.457 2 0 yes 1.367  2  5 
       1 144 GLN QG  2 no  100.0 36.0 5.418 15.055 9.637 7 2 yes 2.264 10 22 
       1 145 ILE QG  3 yes 100.0 74.0 4.511  6.100 1.588 6 1 yes 1.528  3 11 
       1 147 ARG QG  7 yes  90.0 66.4 3.399  5.121 1.721 3 1 yes 1.671  2  5 
       1 148 MET QG  1 no   70.0 21.2 0.563  2.649 2.087 7 0 yes 1.734 12 16 
    stop_

save_

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