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

436571 2k18 cing 4-filtered-FRED Wattos check stereo assignment distance

data_2k18


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           5
    _Stereo_assign_list.Swap_percentage      27.8
    _Stereo_assign_list.Deassign_count       6
    _Stereo_assign_list.Deassign_percentage  33.3
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   6.382
    _Stereo_assign_list.Total_e_high_states  88.771
    _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  31 PHE QE  2 yes  90.0  92.5 27.228 29.430 2.202 3 0 yes 3.221 3 3 
       1  32 PHE QE  5 no  100.0   0.0  0.000  0.000 0.000 2 0 no  0.053 0 0 
       1  43 PHE QE 18 yes 100.0 100.0  9.425  9.425 0.000 1 0 no  0.000 0 0 
       1  55 PHE QE  4 no  100.0   0.0  0.000  0.000 0.000 2 0 no  0.046 0 0 
       1  77 PHE QE 17 no  100.0 100.0  8.261  8.261 0.000 1 0 no  0.008 0 0 
       1  80 PHE QE  3 no  100.0 100.0  7.072  7.073 0.001 2 0 no  0.080 0 0 
       1  87 PHE QE 16 yes  90.0  90.9  3.367  3.704 0.337 1 0 yes 1.835 1 1 
       1  99 PHE QE 15 yes 100.0 100.0  8.906  8.906 0.000 1 0 no  0.000 0 0 
       1 120 PHE QE 14 no  100.0 100.0  3.817  3.819 0.002 1 0 no  0.065 0 0 
       1 131 PHE QE 13 yes  80.0  73.6  3.299  4.485 1.186 1 0 yes 2.456 2 2 
       1 139 TYR QE 12 no   40.0  69.5  0.164  0.237 0.072 1 0 no  0.497 0 0 
       1 146 PHE QE 11 no   80.0  79.3  1.644  2.074 0.430 1 0 yes 1.517 2 2 
       1 159 PHE QE  1 no   20.0  39.8  0.000  0.001 0.000 3 0 no  0.037 0 0 
       1 161 PHE QE 10 no  100.0 100.0  1.784  1.784 0.000 1 0 no  0.000 0 0 
       1 175 PHE QE  9 no   90.0  91.1  3.004  3.297 0.294 1 0 yes 1.713 1 1 
       1 198 TYR QE  8 no   60.0  34.2  0.967  2.824 1.857 1 0 yes 2.389 4 4 
       1 213 PHE QE  7 no   80.0 100.0  3.411  3.411 0.000 1 0 no  0.000 0 0 
       1 218 LEU QD  6 no   80.0 100.0  0.040  0.040 0.000 1 0 no  0.000 0 0 
    stop_

save_

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image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	436571	2k18	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance