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
	482098	1jsa	5332	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1jsa


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      23.5
    _Stereo_assign_list.Deassign_count       17
    _Stereo_assign_list.Deassign_percentage  100.0
    _Stereo_assign_list.Model_count          24
    _Stereo_assign_list.Total_e_low_states   1436.311
    _Stereo_assign_list.Total_e_high_states  1802.004
    _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  13 LEU QD  3 yes  79.2 31.3  36.469 116.600  80.131 13 0 yes  7.064 121 133 
       1  21 LYS QG 16 no   79.2  9.5   0.067   0.703   0.636  3 0 yes  2.004   5   5 
       1  24 GLU QG 13 no   58.3 15.8   0.113   0.716   0.603  6 0 yes  1.863   6  10 
       1  31 TYR QD 17 no   87.5 66.2   7.118  10.749   3.631  2 0 yes  3.600  22  27 
       1  36 LYS QD  1 no   50.0  1.8   4.758 260.191 255.433 18 0 yes 12.780 126 135 
       1  45 ARG QG 15 yes  75.0 30.2   5.134  17.002  11.869  3 0 yes  4.726  24  24 
       1  52 TYR QD 11 no   87.5 46.3  90.409 195.375 104.966  7 0 yes  9.337  73  74 
       1 108 TYR QD  2 no   50.0  5.3  10.180 193.833 183.653 15 2 yes 10.560 162 167 
       1 125 VAL QG  8 no  100.0 73.1  31.400  42.958  11.558  9 3 yes  3.781  24  24 
       1 129 PHE QD  7 no   87.5 37.3 120.404 323.071 202.667  9 1 yes 13.385  89 103 
       1 138 LYS QG  9 no   62.5  3.2   6.222 194.304 188.083  8 1 yes 10.840  96 101 
       1 141 PRO QD  5 no   95.8 13.4  39.966 297.358 257.392 11 1 yes  9.593 214 214 
       1 147 PRO QG 14 yes 100.0 31.0   4.785  15.445  10.661  3 0 yes  5.881  23  25 
       1 168 GLU QG 10 no   66.7  6.4   3.549  55.579  52.030  7 0 yes  7.387  92  96 
       1 173 GLU QG  6 no   37.5 13.0   1.938  14.887  12.949 10 0 yes  4.250  52  66 
       1 182 LEU QD  4 no   50.0  4.8   3.044  62.759  59.715 12 1 yes  6.737  88  99 
       1 186 GLN QG 12 yes  79.2 29.4   0.139   0.473   0.334  7 1 yes  1.151   1   4 
    stop_

save_

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