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
	382601	1jlp	5112	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1jlp


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      5.0
    _Stereo_assign_list.Deassign_count       6
    _Stereo_assign_list.Deassign_percentage  30.0
    _Stereo_assign_list.Model_count          17
    _Stereo_assign_list.Total_e_low_states   23.521
    _Stereo_assign_list.Total_e_high_states  45.604
    _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 20 no   41.2   0.4 0.061 15.406 15.345  3 0 yes 3.766 34 40 
       1  4 CYS QB  4 no  100.0  82.3 2.098  2.549  0.451 13 2 no  0.429  0  0 
       1  5 CYS QB  9 no  100.0  88.8 1.991  2.241  0.250  9 2 no  0.330  0  0 
       1  6 LEU QB  2 no   47.1   9.6 0.129  1.346  1.217 17 4 yes 1.344  6 24 
       1  6 LEU QD  1 no   47.1   1.9 0.052  2.717  2.665 27 4 yes 1.660 17 35 
       1  7 TYR QB  7 no  100.0  28.6 0.179  0.627  0.448 10 0 no  0.434  0  0 
       1  8 GLY QA 12 no  100.0  97.3 4.273  4.393  0.120  9 3 no  0.285  0  0 
       1  9 SER QB  6 no   70.6  51.9 0.356  0.686  0.330 10 0 yes 0.604  0 26 
       1 10 CYS QB 17 yes  82.4  93.2 0.499  0.535  0.036  6 0 no  0.396  0  0 
       1 11 ARG QB  8 no  100.0  71.4 0.223  0.313  0.089  9 0 no  0.276  0  0 
       1 13 PHE QB 14 no  100.0 100.0 0.202  0.202  0.000  7 0 no  0.000  0  0 
       1 15 GLY QA 13 no  100.0  35.4 0.126  0.357  0.231  7 0 no  0.408  0  0 
       1 16 CYS QB 18 no  100.0  97.3 5.871  6.034  0.163  6 2 no  0.348  0  0 
       1 17 TYR QB 16 no  100.0   6.4 0.002  0.036  0.034  6 0 no  0.193  0  0 
       1 18 ASN QB  3 no  100.0  60.5 0.513  0.848  0.335 14 4 no  0.333  0  0 
       1 18 ASN QD 15 no  100.0  93.8 3.329  3.549  0.220  7 4 no  0.332  0  0 
       1 20 LEU QD  5 no   35.3   5.8 0.058  0.985  0.928 13 3 yes 1.249  7 15 
       1 21 CYS QB 11 no  100.0  90.2 1.731  1.919  0.188  9 3 no  0.298  0  0 
       1 23 ARG QB 10 no   70.6  46.7 0.389  0.833  0.444  9 3 yes 1.012  5 19 
       1 24 LYS QB 19 no   70.6   3.5 0.001  0.027  0.027  3 0 no  0.272  0  0 
    stop_

save_

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