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
	370125	1bmx	4220	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1bmx


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       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          8
    _Stereo_assign_list.Total_e_low_states   1.955
    _Stereo_assign_list.Total_e_high_states  14.363
    _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 SER QB 13 no  100.0 100.0 0.034 0.034 0.000  3 0 no 0.486 0 0 
       1  3 ILE QG 12 no  100.0   0.0 0.000 0.000 0.000  3 0 no 0.022 0 0 
       1  6 ILE QG  6 no  100.0   0.0 0.000 0.003 0.003  5 0 no 0.083 0 0 
       1  7 ARG QB 15 no   25.0  22.3 0.047 0.210 0.163  2 0 no 0.963 0 1 
       1  8 GLN QE 16 no  100.0  99.5 0.205 0.206 0.001  2 2 no 0.080 0 0 
       1  8 GLN QG  8 yes  87.5  60.1 0.133 0.222 0.089  5 2 no 0.836 0 1 
       1 10 PRO QB 14 no    0.0   0.0 0.000 0.006 0.006  2 0 no 0.139 0 0 
       1 13 PRO QB 10 yes 100.0  99.0 3.328 3.361 0.033  4 1 no 0.274 0 0 
       1 13 PRO QD  7 yes 100.0  64.9 2.464 3.794 1.330  5 1 no 0.222 0 0 
       1 18 VAL QG  1 no  100.0 100.0 0.976 0.976 0.000 12 0 no 0.000 0 0 
       1 19 ASP QB  4 yes 100.0  83.3 0.455 0.547 0.092  6 0 no 0.306 0 0 
       1 21 PHE QB  2 yes 100.0  95.8 0.360 0.376 0.016  8 0 no 0.146 0 0 
       1 23 LYS QB  3 no  100.0  95.9 2.022 2.109 0.087  7 0 no 0.290 0 0 
       1 26 ARG QG 11 no   87.5  35.7 0.052 0.146 0.094  3 0 no 0.701 0 3 
       1 28 GLU QG  5 no  100.0  98.5 0.813 0.825 0.012  5 0 no 0.205 0 0 
       1 29 GLN QB 17 no  100.0 100.0 0.085 0.085 0.000  1 0 no 0.000 0 0 
       1 29 GLN QE 18 no  100.0   0.0 0.000 0.000 0.000  1 1 no 0.000 0 0 
       1 29 GLN QG  9 no   75.0  98.0 1.434 1.463 0.029  4 1 no 0.329 0 0 
    stop_

save_

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