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
	628213	6by5	30386	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_6by5


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        21
    _Stereo_assign_list.Swap_count           3
    _Stereo_assign_list.Swap_percentage      14.3
    _Stereo_assign_list.Deassign_count       16
    _Stereo_assign_list.Deassign_percentage  76.2
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   81.267
    _Stereo_assign_list.Total_e_high_states  142.435
    _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  1 G Q5'  3 no  100.0  27.9  1.610  5.763  4.153 20  4 yes 1.440 15 54 
       1  2 G Q5' 12 yes  90.0  69.2  0.704  1.018  0.314  8  2 no  0.866  0  4 
       1  3 C Q4   2 no  100.0  61.7 10.238 16.605  6.367 20  0 yes 1.796 27 68 
       1  4 A Q5' 21 no  100.0 100.0  0.000  0.000  0.000  2  0 no  0.013  0  0 
       1  4 A Q6  16 no  100.0  88.3  2.789  3.159  0.371  4  0 yes 0.786  0  8 
       1  5 C Q4   5 no  100.0  67.6  8.556 12.650  4.094 14  0 yes 1.474 18 38 
       1  5 C Q5' 10 no   50.0   9.0  0.739  8.210  7.472  9  0 yes 2.770 25 35 
       1  6 U Q5' 20 yes  90.0  80.7  0.537  0.666  0.129  2  0 no  0.818  0  2 
       1  7 U Q5'  4 no  100.0  33.4  8.973 26.856 17.883 16  3 yes 3.319 33 53 
       1  8 C Q4   6 no   70.0  27.2  2.503  9.209  6.705 14  4 yes 2.787 24 57 
       1  8 C Q5'  1 no   70.0   5.8  0.708 12.100 11.392 36 10 yes 2.063 39 85 
       1  9 G Q5'  9 no   80.0   1.9  0.074  3.923  3.849 10  4 yes 1.641  9 29 
       1 10 G Q2  14 no   50.0  12.1  0.650  5.368  4.717  7  0 yes 2.451 10 30 
       1 10 G Q5' 17 no  100.0  90.7  3.047  3.360  0.312  3  0 yes 1.176  1  5 
       1 11 U Q5' 13 yes  90.0  33.2  0.439  1.324  0.885  7  0 yes 0.885  0 16 
       1 12 G Q2  19 no  100.0 100.0  0.015  0.015  0.000  2  0 no  0.122  0  0 
       1 12 G Q5' 15 no   90.0  47.5  4.834 10.186  5.352  6  0 yes 2.827 13 21 
       1 13 C Q4   7 no  100.0  80.4  7.642  9.506  1.865 12  0 yes 1.417  5 25 
       1 13 C Q5' 11 no   60.0  11.7  0.571  4.864  4.293  8  0 yes 2.175 14 26 
       1 14 C Q4   8 no  100.0  86.5  6.368  7.365  0.996 10  0 yes 0.918  0 12 
       1 14 C Q5' 18 no   60.0  59.5  0.172  0.289  0.117  2  0 no  0.566  0  2 
    stop_

save_

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