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
	553095	2lvq	18584	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2lvq


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       7
    _Stereo_assign_list.Deassign_percentage  58.3
    _Stereo_assign_list.Model_count          24
    _Stereo_assign_list.Total_e_low_states   13.868
    _Stereo_assign_list.Total_e_high_states  32.637
    _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

       2  8 LEU QB 10 yes 100.0 66.3 2.801  4.226 1.424  2  2 yes 1.668 40 48 
       2  8 LEU QD  9 no  100.0 99.3 1.422  1.432 0.010  2  2 no  0.384  0  0 
       2 42 ARG QB 12 yes 100.0 74.1 0.739  0.997 0.258  1  1 yes 1.009  1 14 
       2 42 ARG QD  8 no  100.0 95.8 3.274  3.416 0.143  2  2 no  0.797  0 22 
       2 42 ARG QG  7 no   50.0 97.1 1.039  1.071 0.031  2  2 no  0.666  0  8 
       2 49 GLN QB  6 yes 100.0 95.7 1.582  1.654 0.072  2  2 no  0.806  0  8 
       2 49 GLN QG  5 no  100.0 94.3 3.222  3.415 0.193  2  2 yes 1.172  4 16 
       2 70 VAL QG 11 no   50.0 24.2 0.011  0.043 0.033  1  1 yes 2.407 22 24 
       2 73 LEU QD  4 no   79.2 68.0 1.095  1.610 0.515  2  0 yes 1.274  5 12 
       3 11 GLN QE  3 no  100.0  0.0 0.000  0.010 0.010  6  2 no  0.384  0  0 
       3 34 VAL QG  2 no    0.0  0.0 0.000  4.238 4.238  6  2 yes 1.644 19 24 
       3 42 LEU QD  1 no   95.8 34.1 3.586 10.525 6.940 20 10 yes 2.202 26 54 
    stop_

save_

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