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
	636061	6nhy	30554	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_6nhy


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        21
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  4.8
    _Stereo_assign_list.Model_count          15
    _Stereo_assign_list.Total_e_low_states   1.056
    _Stereo_assign_list.Total_e_high_states  43.126
    _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  5 LEU QD 21 no  73.3 96.5 1.918 1.988 0.070 1 0 no  0.549 0 2 
       1 12 VAL QG 20 no  93.3 95.8 0.516 0.539 0.023 1 0 no  0.441 0 0 
       1 17 VAL QG  3 no 100.0 99.7 4.559 4.572 0.013 3 0 no  0.260 0 0 
       1 18 VAL QG 19 no  26.7 86.3 0.426 0.494 0.068 1 0 no  0.359 0 0 
       1 21 VAL QG  9 no  86.7 92.2 0.516 0.560 0.044 2 0 no  0.415 0 0 
       1 23 VAL QG  8 no 100.0 99.1 5.980 6.035 0.055 2 0 no  0.290 0 0 
       1 25 VAL QG 18 no 100.0 98.9 0.505 0.511 0.006 1 0 no  0.159 0 0 
       2  5 LEU QD 17 no  53.3 94.6 1.167 1.234 0.067 1 0 no  0.488 0 0 
       2 12 VAL QG 16 no  80.0 97.5 1.853 1.900 0.048 1 0 no  0.541 0 1 
       2 17 VAL QG  2 no 100.0 99.5 5.159 5.186 0.026 3 0 no  0.308 0 0 
       2 18 VAL QG 15 no  33.3 85.7 0.399 0.466 0.067 1 0 no  0.431 0 0 
       2 21 VAL QG  7 no  33.3 64.9 0.201 0.309 0.108 2 0 no  0.507 0 1 
       2 23 VAL QG  6 no 100.0 99.2 5.875 5.920 0.045 2 0 no  0.284 0 0 
       2 25 VAL QG 14 no 100.0 98.8 0.432 0.437 0.005 1 0 no  0.164 0 0 
       3  5 LEU QD 13 no  53.3 85.3 0.835 0.979 0.144 1 0 yes 1.110 1 2 
       3 12 VAL QG 12 no  93.3 97.7 1.348 1.381 0.032 1 0 no  0.414 0 0 
       3 17 VAL QG  1 no 100.0 99.7 4.296 4.310 0.015 3 0 no  0.304 0 0 
       3 18 VAL QG 11 no  13.3 71.1 0.222 0.313 0.090 1 0 no  0.444 0 0 
       3 21 VAL QG  5 no  60.0 86.9 0.512 0.589 0.077 2 0 no  0.424 0 0 
       3 23 VAL QG  4 no 100.0 99.0 4.775 4.822 0.048 2 0 no  0.296 0 0 
       3 25 VAL QG 10 no 100.0 98.8 0.575 0.582 0.007 1 0 no  0.168 0 0 
    stop_

save_

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