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
	400757	1v6r	6070	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1v6r


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      6.3
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  18.8
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   4.332
    _Stereo_assign_list.Total_e_high_states  13.795
    _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  3 CYS QB  2 no  100.0  99.3 2.106 2.120 0.014 14 2 no  0.455  0  0 
       1  4 SER QB 16 no  100.0 100.0 1.985 1.985 0.000  3 0 no  0.002  0  0 
       1  5 SER QB  5 no  100.0  97.9 0.071 0.073 0.002  9 2 no  0.038  0  0 
       1  6 LEU QB 15 no  100.0  99.1 0.822 0.830 0.008  4 0 no  0.085  0  0 
       1  6 LEU QD  3 no   95.0  46.5 1.613 3.467 1.854 12 0 yes 1.551 13 44 
       1  7 MET QB 14 no  100.0  98.9 0.119 0.120 0.001  4 0 no  0.059  0  0 
       1  7 MET QG 11 no  100.0  99.6 0.381 0.383 0.002  6 0 no  0.089  0  0 
       1  8 ASP QB  7 no  100.0  99.6 0.954 0.958 0.004  7 2 no  0.068  0  0 
       1  9 LYS QG 10 no  100.0  98.3 0.539 0.548 0.009  6 0 no  0.114  0  0 
       1 12 VAL QG  1 no   65.0   5.8 0.055 0.962 0.906 24 2 yes 0.923  0 31 
       1 15 CYS QB  4 no  100.0  14.9 0.267 1.791 1.524  9 0 yes 1.094 15 38 
       1 17 LEU QB  6 yes 100.0  99.3 0.127 0.128 0.001  7 0 no  0.040  0  0 
       1 18 ASP QB 13 no   30.0  99.2 0.128 0.129 0.001  4 0 no  0.058  0  0 
       1 19 ILE QG 12 no  100.0 100.0 0.295 0.295 0.000  5 0 no  0.000  0  0 
       1 20 ILE QG  9 no   90.0  15.6 0.001 0.007 0.006  6 0 no  0.136  0  0 
       1 21 TRP QB  8 no  100.0   0.0 0.000 0.000 0.000  6 0 no  0.000  0  0 
    stop_

save_

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