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
	429468	2jm8	7305	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2jm8


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      5.3
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  15.8
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   3.993
    _Stereo_assign_list.Total_e_high_states  222.827
    _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  8 LEU QD 13 no   95.0  94.9 14.349 15.117 0.768 14  0 yes 1.847 5  7 
       1  9 VAL QG  1 no  100.0 100.0 34.299 34.304 0.005 37  6 no  0.119 0  0 
       1 10 LEU QD 12 no  100.0  97.9  7.858  8.026 0.168 15  5 no  0.080 0  0 
       1 12 LEU QD  8 no  100.0 100.0 14.821 14.829 0.007 25  5 no  0.247 0  0 
       1 16 GLN QE 19 no  100.0  99.2  2.424  2.444 0.020  2  0 no  0.173 0  0 
       1 23 VAL QG  7 no   80.0  74.3  4.773  6.421 1.648 26  7 yes 1.346 9 19 
       1 28 GLY QA 15 yes 100.0  99.9  0.264  0.265 0.000  9  2 no  0.026 0  0 
       1 31 LEU QD  5 no  100.0  87.5  6.481  7.408 0.927 27  9 yes 1.690 8  8 
       1 33 LEU QD  3 no  100.0  99.9 28.781 28.821 0.039 33 12 no  0.534 0  1 
       1 34 LEU QD  9 no  100.0  99.3 16.534 16.651 0.117 22  9 no  0.835 0  4 
       1 35 ASN QD 14 no  100.0  96.8  1.831  1.892 0.061 12  2 no  0.285 0  0 
       1 38 ASN QD 11 no  100.0  99.8  1.559  1.562 0.003 15  2 no  0.092 0  0 
       1 44 VAL QG  6 no  100.0 100.0 23.406 23.409 0.003 26  7 no  0.112 0  0 
       1 46 VAL QG  2 no  100.0  99.1 14.393 14.527 0.134 34 13 no  0.666 0  4 
       1 47 ASN QD 17 no  100.0  99.6  3.866  3.882 0.016  8  6 no  0.398 0  0 
       1 50 GLN QE 18 no   95.0  98.7  1.332  1.350 0.018  5  5 no  0.364 0  0 
       1 53 VAL QG  4 no  100.0  99.8 18.804 18.844 0.041 29  7 no  0.412 0  0 
       1 58 VAL QG 10 no  100.0 100.0 22.001 22.008 0.007 19  2 no  0.103 0  0 
       1 61 LEU QD 16 no  100.0  99.0  1.059  1.069 0.010  8  1 no  0.119 0  0 
    stop_

save_

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