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
	553004	2lvo	18582	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2lvo


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        12
    _Stereo_assign_list.Swap_count           3
    _Stereo_assign_list.Swap_percentage      25.0
    _Stereo_assign_list.Deassign_count       8
    _Stereo_assign_list.Deassign_percentage  66.7
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   14.684
    _Stereo_assign_list.Total_e_high_states  30.685
    _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  8 LEU QB 10 yes 100.0 66.6 2.628  3.943 1.315  2  2 yes 1.386 38 40 
       1  8 LEU QD  9 no  100.0 99.8 1.310  1.312 0.002  2  2 no  0.191  0  0 
       1 42 ARG QB 12 yes 100.0 56.2 0.929  1.654 0.725  1  1 yes 1.238  9 16 
       1 42 ARG QD  8 no  100.0 92.8 3.245  3.497 0.252  2  2 yes 0.744  0 26 
       1 42 ARG QG  7 no   35.0 97.2 0.432  0.444 0.013  2  2 no  0.608  0  2 
       1 49 GLN QB  6 yes 100.0 98.0 1.529  1.560 0.031  2  2 no  0.792  0  2 
       1 49 GLN QG  5 no  100.0 87.6 1.942  2.216 0.274  2  2 yes 1.642  4  8 
       1 70 VAL QG 11 no   70.0 95.0 0.054  0.056 0.003  1  1 yes 2.366 19 20 
       1 73 LEU QD  4 no   60.0  4.9 0.041  0.824 0.784  2  0 yes 1.384  7 15 
       2 11 GLN QE  3 no  100.0  0.0 0.000  0.003 0.003  6  2 no  0.191  0  0 
       2 34 VAL QG  2 no   95.0  0.0 0.000  3.969 3.969  6  2 yes 1.367 18 20 
       2 42 LEU QD  1 no  100.0 34.7 3.893 11.208 7.315 20 10 yes 2.055 29 53 
    stop_

save_

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