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
	598199	2n7m	25811	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2n7m


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      11.1
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   0.202
    _Stereo_assign_list.Total_e_high_states  6.391
    _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 28 C Q5' 14 no   70.0 100.0 0.069 0.069 0.000 11  3 no 0.000 0 0 
       1 29 A Q5'  4 no   20.0  95.6 0.149 0.156 0.007 20  5 no 0.156 0 0 
       1 30 G Q5' 11 no  100.0 100.0 0.002 0.002 0.000 14  4 no 0.124 0 0 
       1 31 U Q5'  2 no   40.0  80.0 0.081 0.101 0.020 24  8 no 0.194 0 0 
       1 32 G Q5'  7 no  100.0  99.2 1.249 1.259 0.010 18  6 no 0.194 0 0 
       1 33 A Q5'  8 yes 100.0 100.0 0.139 0.139 0.000 16  4 no 0.000 0 0 
       1 34 G Q5'  6 no  100.0 100.0 0.099 0.099 0.000 18  5 no 0.254 0 0 
       1 35 G Q5' 10 no  100.0 100.0 0.085 0.085 0.000 16  5 no 0.263 0 0 
       1 37 U Q5' 16 no  100.0   0.0 0.000 0.018 0.018 10  0 no 0.281 0 0 
       1 38 U Q5' 15 no   20.0  46.4 0.071 0.152 0.082 10  0 no 0.625 0 1 
       1 39 C Q5' 13 no  100.0   0.0 0.000 0.002 0.002 11  0 no 0.136 0 0 
       1 40 G Q5' 17 yes 100.0  98.8 0.122 0.124 0.002  7  0 no 0.086 0 0 
       1 41 U Q5' 18 no  100.0   0.0 0.000 0.017 0.017  2  0 no 0.181 0 0 
       1 42 C Q5' 12 no   60.0 100.0 0.022 0.022 0.000 12  3 no 0.000 0 0 
       1 43 C Q5'  3 no  100.0  99.5 0.549 0.552 0.003 21  5 no 0.101 0 0 
       1 44 G Q5'  5 no  100.0  99.1 1.688 1.702 0.015 20  8 no 0.182 0 0 
       1 45 A Q5'  1 no  100.0  97.9 1.040 1.062 0.022 27 10 no 0.239 0 0 
       1 46 G Q5'  9 no   80.0  99.5 0.825 0.830 0.004 16  5 no 0.193 0 0 
    stop_

save_

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