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
	596811	2n6u	25782	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2n6u


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           9
    _Stereo_assign_list.Swap_percentage      50.0
    _Stereo_assign_list.Deassign_count       4
    _Stereo_assign_list.Deassign_percentage  22.2
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   7.719
    _Stereo_assign_list.Total_e_high_states  28.021
    _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 GLY QA  9 no  100.0  96.0 2.736 2.849 0.113  5 0 no  0.580  0  2 
       1  4 GLN QB 14 yes 100.0 100.0 0.175 0.175 0.000  3 0 no  0.000  0  0 
       1  4 GLN QG 16 yes 100.0  94.5 0.187 0.198 0.011  2 0 no  0.291  0  0 
       1  6 GLN QG 18 no   80.0  17.2 0.009 0.050 0.041  1 0 no  0.765  0  2 
       1  8 LEU QB 13 yes  90.0  86.5 0.382 0.442 0.060  4 0 no  0.476  0  0 
       1  8 LEU QD 15 yes  75.0  37.1 0.129 0.348 0.219  2 0 yes 1.168  2  4 
       1  9 ASP QB  8 no  100.0  96.1 3.493 3.636 0.143  5 0 no  0.741  0  5 
       1 10 SER QB  5 no   75.0  12.9 0.037 0.289 0.252  7 0 no  0.480  0  0 
       1 12 SER QB 12 no   85.0  64.4 0.114 0.178 0.063  4 0 no  0.672  0  3 
       1 13 GLY QA 11 yes 100.0  66.3 3.581 5.399 1.818  4 0 yes 1.549 19 20 
       1 14 GLN QG 10 no   65.0   7.0 0.009 0.129 0.120  4 0 no  0.729  0  4 
       1 15 PHE QB  4 yes 100.0  99.8 3.101 3.108 0.007  8 0 no  0.153  0  0 
       1 16 ARG QB  3 no  100.0  44.6 1.314 2.944 1.630  9 5 yes 1.516 13 21 
       1 16 ARG QD  2 no   95.0  57.2 0.254 0.444 0.190 12 7 no  0.942  0  1 
       1 16 ARG QG  1 yes  95.0  40.1 1.901 4.745 2.844 13 6 yes 1.709 13 39 
       1 17 ASP QB  6 yes 100.0  95.8 2.468 2.575 0.107  6 0 no  0.343  0  0 
       1 18 GLN QB  7 yes 100.0  80.4 0.412 0.513 0.101  5 0 no  0.658  0  2 
       1 18 GLN QE 17 no  100.0   0.0 0.000 0.000 0.000  1 0 no  0.000  0  0 
    stop_

save_

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