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
	371194	1cfl	4488	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1cfl


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       2
    _Stereo_assign_list.Deassign_percentage  11.1
    _Stereo_assign_list.Model_count          1
    _Stereo_assign_list.Total_e_low_states   2.705
    _Stereo_assign_list.Total_e_high_states  29.835
    _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 DC Q2' 10 no 100.0 98.0 2.231 2.276 0.045  7 0 no  0.145 0 0 
       1  2 DG Q2' 18 no 100.0 99.6 0.688 0.691 0.003  3 0 no  0.050 0 0 
       1  3 DC Q2'  3 no 100.0 97.5 3.709 3.804 0.094 10 0 no  0.205 0 0 
       1  6 DT Q2'  7 no 100.0 89.2 1.547 1.734 0.187  9 0 no  0.298 0 0 
       1  7 DA Q2'  6 no 100.0 84.9 0.878 1.034 0.157  9 0 no  0.307 0 0 
       1  8 DC Q2'  5 no 100.0 96.8 3.059 3.161 0.101  9 0 no  0.214 0 0 
       1  9 DG Q2' 14 no 100.0 97.6 1.462 1.498 0.036  5 0 no  0.158 0 0 
       1 10 DC Q2' 17 no 100.0 79.7 0.260 0.327 0.066  4 0 no  0.222 0 0 
       2  1 DG Q2' 13 no 100.0 88.2 0.180 0.204 0.024  6 0 no  0.140 0 0 
       2  2 DC Q2'  4 no 100.0 98.7 3.180 3.223 0.043  9 0 no  0.146 0 0 
       2  3 DG Q2' 12 no 100.0 59.9 0.934 1.560 0.626  6 0 yes 0.695 0 1 
       2  4 DT Q2'  8 no 100.0 97.1 1.792 1.846 0.054  8 0 no  0.214 0 0 
       2  5 DG Q2'  9 no 100.0 97.4 1.683 1.729 0.046  7 0 no  0.140 0 0 
       2  6 DA Q2'  2 no 100.0 49.4 0.954 1.933 0.979 10 0 yes 0.764 0 2 
       2  7 DT Q2'  1 no 100.0 92.3 1.662 1.800 0.138 10 0 no  0.243 0 0 
       2  8 DG Q2' 16 no 100.0 93.4 0.244 0.261 0.017  4 0 no  0.119 0 0 
       2  9 DC Q2' 11 no 100.0 97.0 2.661 2.744 0.083  6 0 no  0.196 0 0 
       2 10 DG Q2' 15 no 100.0 41.0 0.005 0.012 0.007  4 0 no  0.097 0 0 
    stop_

save_

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