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
	514134	2lda	17657	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2lda


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        15
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       8
    _Stereo_assign_list.Deassign_percentage  53.3
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   26.506
    _Stereo_assign_list.Total_e_high_states  81.600
    _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  2 HIS QB 11 no 100.0  98.4  2.804  2.850 0.047 10 1 no  0.000  0  0 
       1  3 LYS QB  5 no  90.0  64.5  4.491  6.959 2.468 18 9 yes 2.016  7 25 
       1  3 LYS QE 12 no  60.0   9.0  0.000  0.004 0.004  9 7 no  0.000  0  0 
       1  3 LYS QG  7 no 100.0  81.2  0.790  0.973 0.183 17 9 yes 1.155  1  2 
       1  5 LEU QB  8 no 100.0  92.7  3.738  4.031 0.293 15 4 no  0.245  0  0 
       1  5 LEU QD  3 no 100.0  35.4  5.411 15.304 9.893 19 7 yes 2.725 17 45 
       1  7 GLN QB  4 no 100.0  85.4  6.431  7.526 1.095 18 8 yes 0.878  0 18 
       1  7 GLN QE 13 no 100.0  62.4  0.281  0.451 0.169  8 8 no  0.000  0  0 
       1  7 GLN QG  9 no  50.0  13.8  0.305  2.215 1.909 15 9 yes 1.181  4  6 
       1  9 LEU QB  1 no 100.0  81.1 13.172 16.233 3.061 21 6 yes 2.488  9 20 
       1  9 LEU QD  2 no 100.0  62.0  9.092 14.658 5.566 19 6 yes 2.510 16 27 
       1 10 GLN QB  6 no 100.0  93.2  7.476  8.019 0.543 17 4 no  0.764  0  5 
       1 10 GLN QE 15 no 100.0 100.0  0.319  0.319 0.000  4 2 no  0.000  0  0 
       1 11 ASP QB 14 no 100.0  87.1  0.247  0.284 0.037  7 0 no  0.280  0  0 
       1 12 SER QB 10 no  60.0  30.2  0.536  1.774 1.238 10 0 yes 1.449  3 16 
    stop_

save_

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