NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	376276	1ff1	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1ff1


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _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          20
    _Stereo_assign_list.Total_e_low_states   0.232
    _Stereo_assign_list.Total_e_high_states  263.298
    _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  4 VAL QG  2 no 100.0 100.0 25.563 25.568 0.005 33 1 no 0.181 0 0 
       1 19 LEU QD 12 no 100.0  99.7  9.382  9.410 0.028 16 2 no 0.258 0 0 
       1 26 LEU QD  4 no 100.0  99.7 16.077 16.121 0.044 29 2 no 0.245 0 0 
       1 31 VAL QG  8 no 100.0 100.0 20.052 20.056 0.004 24 4 no 0.105 0 0 
       1 34 VAL QG  5 no 100.0  99.9  6.233  6.239 0.006 25 2 no 0.109 0 0 
       1 35 LEU QD  7 no 100.0  99.9 13.105 13.111 0.007 24 3 no 0.093 0 0 
       1 36 LEU QD 14 no 100.0 100.0 16.515 16.519 0.004 15 1 no 0.104 0 0 
       1 40 LEU QD 11 no 100.0  99.9 18.615 18.642 0.027 17 1 no 0.174 0 0 
       1 45 LEU QD 16 no 100.0 100.0 17.878 17.880 0.002 12 1 no 0.068 0 0 
       1 48 VAL QG 13 no 100.0  99.8 11.756 11.782 0.026 15 1 no 0.221 0 0 
       1 51 LEU QD  6 no 100.0  99.8 22.073 22.120 0.047 24 2 no 0.358 0 0 
       1 60 LEU QD  1 no 100.0 100.0 20.341 20.343 0.002 34 1 no 0.072 0 0 
       1 67 VAL QG  3 no 100.0  99.9 19.146 19.156 0.011 29 2 no 0.143 0 0 
       1 71 LEU QD 15 no 100.0 100.0 11.295 11.295 0.000 13 2 no 0.057 0 0 
       1 72 VAL QG 10 no 100.0  99.9 17.952 17.962 0.010 18 2 no 0.114 0 0 
       1 81 VAL QG  9 no 100.0  99.9 17.082 17.093 0.010 18 1 no 0.310 0 0 
    stop_

save_

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