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
	650328	6noa	30560	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_6noa


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        24
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _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   0.043
    _Stereo_assign_list.Total_e_high_states  51.614
    _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 Q2 24 no 100.0  99.9 2.559 2.560 0.001 1 0 no 0.063 0 0 
       1  2 G Q2 23 no 100.0 100.0 1.949 1.949 0.000 1 0 no 0.000 0 0 
       1  3 C Q4 22 no 100.0 100.0 2.553 2.553 0.000 1 0 no 0.003 0 0 
       1  4 A Q6 21 no 100.0 100.0 2.154 2.154 0.000 1 0 no 0.038 0 0 
       1  5 G Q2 20 no 100.0 100.0 1.976 1.976 0.000 1 0 no 0.000 0 0 
       1  9 A Q6 19 no 100.0  99.9 2.913 2.915 0.002 1 0 no 0.085 0 0 
       1 10 G Q2 18 no 100.0 100.0 0.937 0.937 0.000 1 0 no 0.001 0 0 
       1 14 G Q2 17 no 100.0 100.0 1.373 1.373 0.000 1 0 no 0.028 0 0 
       1 15 A Q6 16 no 100.0 100.0 2.231 2.231 0.000 1 0 no 0.015 0 0 
       1 16 A Q6 15 no 100.0  99.9 2.404 2.406 0.002 1 0 no 0.076 0 0 
       1 19 G Q2 14 no 100.0  99.5 2.679 2.693 0.014 1 0 no 0.143 0 0 
       1 21 A Q6 13 no 100.0  99.6 2.621 2.631 0.010 1 0 no 0.145 0 0 
       1 22 A Q6 12 no 100.0  99.8 3.171 3.178 0.006 1 0 no 0.146 0 0 
       1 23 A Q6 11 no 100.0 100.0 1.899 1.899 0.000 1 0 no 0.000 0 0 
       1 38 C Q4 10 no 100.0 100.0 2.069 2.069 0.000 1 0 no 0.000 0 0 
       1 39 A Q6  9 no 100.0 100.0 1.180 1.181 0.000 1 0 no 0.038 0 0 
       1 44 C Q4  8 no 100.0 100.0 2.671 2.671 0.001 1 0 no 0.042 0 0 
       1 48 C Q4  7 no 100.0 100.0 2.596 2.596 0.001 1 0 no 0.047 0 0 
       1 50 A Q6  6 no 100.0 100.0 1.331 1.331 0.000 1 0 no 0.059 0 0 
       1 51 A Q6  5 no 100.0 100.0 1.438 1.438 0.000 1 0 no 0.031 0 0 
       1 52 C Q4  4 no 100.0 100.0 2.766 2.766 0.000 1 0 no 0.043 0 0 
       1 54 G Q2  3 no 100.0 100.0 1.402 1.402 0.000 1 0 no 0.000 0 0 
       1 55 C Q4  2 no 100.0 100.0 2.650 2.650 0.000 1 0 no 0.008 0 0 
       1 56 C Q4  1 no 100.0  99.8 2.049 2.054 0.005 1 0 no 0.113 0 0 
    stop_

save_

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