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
	425209	2ghf	7034	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2ghf


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      25.0
    _Stereo_assign_list.Deassign_count       13
    _Stereo_assign_list.Deassign_percentage  81.3
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   2414.709
    _Stereo_assign_list.Total_e_high_states  2619.222
    _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  69 HIS QB  2 no   60.0   3.2   3.011  94.074  91.062  9 0 yes  9.460  91 136 
       1  71 LEU QB  7 no   60.0  13.1   0.780   5.950   5.169  7 0 yes  2.899  34  52 
       1  72 LYS QB  9 no   65.0  25.8   0.399   1.548   1.149  6 0 yes  1.558  11  27 
       1  73 TYR QB  8 no   60.0   4.2   2.527  59.604  57.077  6 0 yes  9.913  35  60 
       1  74 HIS QB  6 no   75.0   3.2  28.037 869.821 841.783  8 1 yes 19.769 118 121 
       1  79 ASN QB 11 no  100.0  29.0   7.832  26.999  19.167  5 0 yes  4.263  40  40 
       1  80 PHE QB  5 no   95.0   4.6   5.957 130.758 124.801  8 1 yes  8.974  50  76 
       1  81 LYS QB  4 yes 100.0   3.0   3.201 105.070 101.868  8 1 yes  6.852  60  88 
       1  84 MET QB 14 no  100.0   0.0   0.000   0.047   0.047  4 0 no   0.290   0   0 
       1  86 LYS QB  1 no  100.0   5.3  21.752 410.208 388.456 11 1 yes 11.367 131 151 
       1  87 ARG QB 15 no  100.0 100.0   0.051   0.051   0.000  3 0 no   0.500   0   0 
       1  89 ASN QB 16 yes 100.0  20.1  10.096  50.212  40.116  3 1 yes  5.765  20  40 
       1  90 GLN QB 13 yes 100.0  57.3   0.965   1.684   0.719  4 0 yes  0.791   0  32 
       1  93 PHE QB 12 no  100.0 100.0   0.000   0.000   0.000  4 0 no   0.064   0   0 
       1  99 ASP QB  3 no  100.0  60.7   3.265   5.374   2.109  8 1 yes  1.344  15  62 
       1 100 LEU QB 10 yes 100.0  13.6 116.639 857.822 741.183  6 2 yes 26.292  49  60 
    stop_

save_

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