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
	369553	1bc4	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1bc4


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        15
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      26.7
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          15
    _Stereo_assign_list.Total_e_low_states   1.749
    _Stereo_assign_list.Total_e_high_states  7.661
    _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  6 PHE QB  1 yes 100.0  20.3 0.194 0.958 0.763 12 0 no 0.618 0 15 
       1 10 HIS QB 11 no  100.0  85.4 0.839 0.983 0.144  6 0 no 0.479 0  0 
       1 18 ASN QB 10 no  100.0  97.3 0.329 0.338 0.009  6 0 no 0.168 0  0 
       1 24 ASP QB 12 yes 100.0 100.0 0.147 0.147 0.000  4 0 no 0.000 0  0 
       1 25 ASN QB  9 no  100.0  48.5 0.208 0.428 0.220  6 0 no 0.424 0  0 
       1 28 TYR QB  8 no  100.0  74.0 0.470 0.636 0.166  6 0 no 0.375 0  0 
       1 40 PHE QB  7 no  100.0  77.4 0.363 0.469 0.106  6 0 no 0.364 0  0 
       1 48 VAL QG 15 yes 100.0 100.0 0.240 0.240 0.000  1 0 no 0.000 0  0 
       1 57 ASN QB  6 no  100.0  92.6 0.544 0.587 0.043  6 0 no 0.214 0  0 
       1 69 ASN QB  5 yes 100.0  79.5 0.176 0.221 0.045  6 0 no 0.241 0  0 
       1 71 CYS QB 14 no  100.0  96.5 0.516 0.535 0.019  2 0 no 0.227 0  0 
       1 83 TYR QB  4 no  100.0  87.6 1.381 1.576 0.195  6 0 no 0.440 0  0 
       1 90 ASN QB 13 no  100.0   0.0 0.000 0.023 0.023  2 0 no 0.222 0  0 
       1 93 CYS QB  3 no  100.0  95.6 0.316 0.330 0.014  6 0 no 0.187 0  0 
       1 96 CYS QB  2 no  100.0  99.9 0.190 0.190 0.000  6 0 no 0.044 0  0 
    stop_

save_

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