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
	619135	5tj1	30188	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_5tj1


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _Stereo_assign_list.Swap_count           6
    _Stereo_assign_list.Swap_percentage      30.0
    _Stereo_assign_list.Deassign_count       14
    _Stereo_assign_list.Deassign_percentage  70.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   46.620
    _Stereo_assign_list.Total_e_high_states  75.637
    _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  5 yes  85.0  58.1 3.138  5.400 2.262 10  2 yes 2.542 17 25 
       1  3 GLY QA 14 yes  85.0  15.0 0.923  6.140 5.216  7  1 yes 2.100 12 15 
       1  4 PHE QB  8 no  100.0 100.0 0.040  0.040 0.000  9  0 no  0.442  0  0 
       1  5 GLY QA 19 yes 100.0  83.2 2.285  2.747 0.462  4  0 yes 1.719  3  5 
       1  6 ARG QD 10 no   70.0  24.8 2.345  9.466 7.120  9  3 yes 3.284 27 38 
       1  6 ARG QG  7 no   65.0  47.0 4.120  8.757 4.637 10  4 yes 3.072 25 49 
       1  7 PRO QB  4 no   15.0  25.0 0.006  0.026 0.019 11  6 no  0.620  0  1 
       1  7 PRO QD  3 yes  95.0  49.0 0.556  1.135 0.579 12 10 yes 1.657  4  9 
       1  7 PRO QG 15 no  100.0 100.0 0.012  0.012 0.000  7  6 no  0.000  0  0 
       1  8 ASP QB 12 no   65.0  19.3 0.597  3.092 2.495  8  2 yes 2.649  7 23 
       1 10 ILE QG  1 yes  75.0  34.8 3.436  9.867 6.431 13  1 yes 3.896 21 25 
       1 13 GLN QE 11 no   40.0  29.2 2.979 10.196 7.218  8  0 yes 5.182 14 18 
       1 14 GLU QG 16 yes  90.0  77.0 0.332  0.432 0.099  6  0 no  0.654  0  4 
       1 15 GLN QE 13 no   90.0  58.6 1.356  2.314 0.958  8  4 yes 2.420  4  9 
       1 15 GLN QG  6 no   95.0  67.7 1.237  1.829 0.591 10  4 yes 2.045  2  4 
       1 17 LYS QB 17 no   85.0  70.0 0.327  0.466 0.140  6  1 no  0.590  0  4 
       1 17 LYS QG  2 no   65.0  29.9 2.358  7.884 5.527 13  5 yes 3.013 29 55 
       1 18 PRO QG 18 no   70.0  53.0 0.507  0.956 0.449  5  1 yes 1.550  1  2 
       1 19 MET QB  9 no   65.0  50.5 2.463  4.879 2.416  9  2 yes 4.147 19 29 
       1 19 MET QG 20 no  100.0   0.0 0.000  0.000 0.000  4  2 no  0.000  0  0 
    stop_

save_

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