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
	428116	2i2h	15069	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2i2h


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        14
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      14.3
    _Stereo_assign_list.Deassign_count       14
    _Stereo_assign_list.Deassign_percentage  100.0
    _Stereo_assign_list.Model_count          22
    _Stereo_assign_list.Total_e_low_states   63.591
    _Stereo_assign_list.Total_e_high_states  72.048
    _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  2 GLY QA 14 no  100.0  0.0 0.000  5.695  5.695  2 0 yes 3.686 44  44 
       1  4 LEU QB  7 no   40.9 10.4 0.311  2.988  2.677 13 4 yes 1.406 20 101 
       1  4 LEU QD  3 no   68.2 19.7 1.351  6.849  5.498 17 4 yes 3.466 44 112 
       1  5 SER QB 10 no   63.6  2.5 0.114  4.586  4.473  6 0 yes 2.296 24  50 
       1  9 ARG QB  1 yes  81.8 10.1 0.526  5.209  4.683 19 0 yes 1.697 41  88 
       1 10 LEU QB  4 no   72.7 14.7 1.172  7.963  6.792 16 4 yes 2.393 55 167 
       1 10 LEU QD  2 no   72.7 21.7 2.532 11.659  9.127 17 4 yes 2.738 55 136 
       1 11 PHE QB  6 yes 100.0 33.7 0.516  1.532  1.016 13 0 yes 1.047  1  29 
       1 12 ASN QB  9 no   59.1  4.3 0.053  1.243  1.191  6 0 yes 1.125  9  38 
       1 13 ARG QB 13 no   72.7  6.1 0.684 11.142 10.458  5 0 yes 2.307 83  97 
       1 14 SER QB  8 no   63.6 11.6 0.643  5.548  4.905  6 0 yes 2.209 41  66 
       1 15 PHE QB  5 no   68.2  3.2 0.201  6.227  6.025 15 0 yes 1.674 57 132 
       1 17 GLN QB 12 no   81.8 38.2 0.219  0.573  0.354  6 4 yes 1.480  4  18 
       1 17 GLN QG 11 no   90.9 16.2 0.135  0.832  0.697  6 4 yes 1.207  4  16 
    stop_

save_

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