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
	599866	2n3t	25657	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2n3t


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        22
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   0.016
    _Stereo_assign_list.Total_e_high_states  30.647
    _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  12 LEU QD 16 no 100.0 100.0 6.674 6.674 0.000 14  2 no 0.032 0 0 
       1  24 VAL QG  9 no 100.0  99.8 2.827 2.832 0.005 24 10 no 0.086 0 0 
       1  25 LEU QD  5 no  40.0  99.9 0.088 0.088 0.000 28  8 no 0.019 0 0 
       1  27 LEU QD 18 no 100.0   0.0 0.000 0.000 0.000 11  0 no 0.000 0 0 
       1  28 LEU QD  6 no  10.0  23.9 0.001 0.005 0.003 27  6 no 0.184 0 0 
       1  29 LEU QD  1 no   0.0   0.0 0.000 0.002 0.002 38  8 no 0.071 0 0 
       1  37 LEU QD 10 no  30.0  99.7 0.016 0.016 0.000 22  0 no 0.016 0 0 
       1  47 LEU QD 17 no  80.0 100.0 0.306 0.306 0.000 11  0 no 0.019 0 0 
       1  49 LEU QD  3 no 100.0 100.0 1.471 1.472 0.001 30 14 no 0.029 0 0 
       1  52 VAL QG 11 no 100.0  99.9 3.244 3.248 0.003 22  6 no 0.086 0 0 
       1  54 VAL QG 22 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.000 0 0 
       1  70 LEU QD 15 no  70.0 100.0 0.400 0.400 0.000 14  0 no 0.027 0 0 
       1  77 LEU QD 20 no 100.0 100.0 3.287 3.288 0.000  9  0 no 0.048 0 0 
       1  82 VAL QG 19 no  90.0 100.0 0.794 0.794 0.000 10  1 no 0.000 0 0 
       1  85 LEU QD 13 no 100.0 100.0 4.875 4.875 0.000 19  2 no 0.000 0 0 
       1  89 LEU QD  2 no  90.0 100.0 1.846 1.847 0.000 31  7 no 0.026 0 0 
       1  92 LEU QD  8 no 100.0 100.0 2.599 2.599 0.000 24  1 no 0.018 0 0 
       1 100 VAL QG  7 no  90.0  99.9 0.328 0.328 0.000 25  9 no 0.025 0 0 
       1 103 VAL QG 12 no  50.0 100.0 0.064 0.064 0.000 19  2 no 0.000 0 0 
       1 104 LEU QD  4 no  50.0 100.0 0.197 0.198 0.000 29  8 no 0.023 0 0 
       1 120 VAL QG 21 no 100.0   0.0 0.000 0.000 0.000  6  0 no 0.000 0 0 
       1 122 VAL QG 14 no 100.0 100.0 1.613 1.613 0.000 19 12 no 0.025 0 0 
    stop_

save_

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