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
	369019	1b4y	4400	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1b4y


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      10.5
    _Stereo_assign_list.Deassign_count       8
    _Stereo_assign_list.Deassign_percentage  42.1
    _Stereo_assign_list.Model_count          12
    _Stereo_assign_list.Total_e_low_states   141.846
    _Stereo_assign_list.Total_e_high_states  163.218
    _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 DT Q2'  7 no  100.0  98.1 2.331   2.377   0.046  6 0 no   0.230  0  0 
       1  2 DC Q2' 16 no  100.0 100.0 0.455   0.455   0.000  3 0 no   0.000  0  0 
       1  3 DT Q2'  6 no  100.0  85.8 0.652   0.761   0.108  6 0 no   0.461  0  0 
       1  4 DT Q2'  9 no  100.0  95.0 0.135   0.142   0.007  5 0 no   0.145  0  0 
       1  5 DC Q2'  8 no  100.0  99.7 0.164   0.164   0.000  5 0 no   0.069  0  0 
       1  6 DC Q2'  4 no  100.0  71.8 1.658   2.311   0.652 11 2 yes  0.905  0 11 
       1  6 DC Q5' 17 no    0.0   0.0 0.000   0.296   0.296  2 0 yes  0.733  0  7 
       1  7 DT Q2'  1 no  100.0  97.6 2.178   2.233   0.055 13 1 no   0.282  0  0 
       1  7 DT Q5' 18 no  100.0   0.0 0.000   0.001   0.001  2 2 no   0.544  0  2 
       1  8 DT Q2'  2 no  100.0  97.1 4.299   4.427   0.128 12 1 no   0.332  0  0 
       1  8 DT Q5' 19 yes 100.0 100.0 0.159   0.159   0.000  1 0 no   0.000  0  0 
       1  9 DT Q2'  3 no  100.0  70.7 1.619   2.290   0.670 11 0 yes  1.069  1  8 
       1  9 DT Q5' 13 no  100.0   0.0 0.000   0.063   0.063  4 0 no   0.326  0  0 
       1 10 DT Q2' 12 no  100.0   2.8 4.045 142.472 138.427  4 0 yes 10.374 24 24 
       1 11 DC Q2' 11 no   91.7  74.0 0.233   0.314   0.082  4 0 no   0.991  0  1 
       1 12 DC Q2'  5 no   58.3  32.8 0.089   0.271   0.182  6 0 yes  0.821  0  6 
       1 12 DC Q5' 10 no  100.0  34.0 0.190   0.559   0.369  4 0 yes  1.704  2  2 
       1 13 DT Q2' 15 yes 100.0  61.7 0.587   0.950   0.364  3 0 yes  1.249  1  5 
       1 14 DT Q2' 14 no  100.0  86.7 2.576   2.971   0.395  3 0 yes  0.719  0  8 
    stop_

save_

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