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
	606757	2n89	25840	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2n89


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       19
    _Stereo_assign_list.Deassign_percentage  95.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   36.986
    _Stereo_assign_list.Total_e_high_states  123.283
    _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'  8 no 100.0 88.9 13.207 14.863 1.656 4 2 yes 0.792  0 10 
       1 2 DC Q2' 12 no 100.0 62.1  3.170  5.102 1.932 3 0 yes 1.018  4 20 
       1 3 DC Q2' 16 no 100.0 64.7  2.743  4.242 1.499 2 0 yes 0.972  0 20 
       1 6 DC Q2' 20 no 100.0 93.3  3.399  3.644 0.245 1 0 yes 0.635  0  5 
       1 6 DC Q4   7 no  10.0  0.0  0.000  4.525 4.525 4 2 yes 2.011 12 27 
       2 1 DT Q2'  6 no 100.0 89.8 10.607 11.807 1.200 4 2 yes 1.121  2 22 
       2 2 DC Q2' 11 no 100.0 72.8  4.268  5.866 1.599 3 0 yes 0.957  0 26 
       2 3 DC Q2' 15 no 100.0 53.7  2.347  4.374 2.027 2 0 yes 1.038 12 20 
       2 6 DC Q2' 19 no 100.0 91.7  3.320  3.619 0.299 1 0 yes 0.653  0  7 
       2 6 DC Q4   5 no 100.0  0.0  0.000  3.154 3.154 4 2 yes 1.814 11 27 
       3 1 DT Q2'  4 no 100.0 88.7 13.247 14.941 1.694 4 2 yes 0.908  0 10 
       3 2 DC Q2' 10 no 100.0 62.2  3.133  5.036 1.903 3 0 yes 1.005  4 20 
       3 3 DC Q2' 14 no 100.0 56.1  2.427  4.325 1.899 2 0 yes 1.021  4 20 
       3 6 DC Q2' 18 no 100.0 92.8  3.423  3.688 0.265 1 0 yes 0.614  0  7 
       3 6 DC Q4   3 no  10.0  0.0  0.000  4.584 4.584 4 2 yes 2.031 13 30 
       4 1 DT Q2'  2 no 100.0 88.5 11.703 13.219 1.515 4 2 yes 1.096  3 23 
       4 2 DC Q2'  9 no 100.0 65.6  3.598  5.481 1.883 3 0 yes 1.043  6 22 
       4 3 DC Q2' 13 no 100.0 56.7  2.582  4.552 1.969 2 0 yes 1.040  7 20 
       4 6 DC Q2' 17 no 100.0 96.1  3.121  3.248 0.127 1 0 no  0.504  0  1 
       4 6 DC Q4   1 no  80.0  0.0  0.000  3.011 3.011 4 2 yes 1.889 10 27 
    stop_

save_

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