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
	371774	1cou	4396	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1cou


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        13
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       3
    _Stereo_assign_list.Deassign_percentage  23.1
    _Stereo_assign_list.Model_count          18
    _Stereo_assign_list.Total_e_low_states   8.095
    _Stereo_assign_list.Total_e_high_states  19.668
    _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  5 GLN QE 13 no 100.0  0.0 0.000 0.000 0.000  1 0 no  0.000  0  0 
       1 24 CYS QB  8 no  22.2 97.3 0.023 0.023 0.001 15 0 no  0.105  0  0 
       1 29 VAL QG  9 no  88.9 26.0 0.008 0.029 0.022 13 4 no  0.000  0  0 
       1 38 ASN QD 10 no  83.3 99.4 0.067 0.067 0.000  5 0 no  0.938  0  1 
       1 39 VAL QG  7 no 100.0 40.5 0.012 0.029 0.017 17 4 no  0.000  0  0 
       1 45 VAL QG  4 no  72.2 49.6 3.273 6.601 3.328 24 0 yes 2.657 16 30 
       1 48 GLN QE 12 no 100.0  0.0 0.000 0.000 0.000  3 0 no  0.000  0  0 
       1 51 VAL QG  2 no  66.7 59.9 3.752 6.264 2.512 41 0 yes 2.330 38 70 
       1 64 CYS QB  3 no  88.9 99.0 0.450 0.455 0.004 28 0 no  0.138  0  0 
       1 65 VAL QG  1 no  61.1 64.4 3.988 6.198 2.209 54 8 yes 2.763 33 58 
       1 73 ASP QB  5 no  88.9 37.4 0.001 0.002 0.001 24 6 no  0.123  0  0 
       1 74 ASN QD 11 no 100.0  0.0 0.000 0.000 0.000  4 0 no  0.000  0  0 
       1 79 TYR QB  6 no   5.6 17.1 0.000 0.000 0.000 18 2 no  0.017  0  0 
    stop_

save_

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