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
	621693	5x6t	36062	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_5x6t


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.360
    _Stereo_assign_list.Total_e_high_states  7.227
    _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  5 CYS QB 10 no 100.0 100.0 0.056 0.056 0.000 2 0 no 0.366 0 0 
       1 10 GLU QB 16 no 100.0  89.1 0.358 0.402 0.044 1 0 no 0.444 0 0 
       1 11 SER QB 15 no 100.0   0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 
       1 12 LEU QB  1 no 100.0  84.3 0.266 0.315 0.049 4 0 no 0.263 0 0 
       1 12 LEU QD  2 no 100.0  95.3 1.978 2.076 0.098 3 0 no 0.480 0 0 
       1 27 HIS QB  9 no 100.0 100.0 0.154 0.154 0.000 2 0 no 0.000 0 0 
       1 28 LEU QB 14 no 100.0 100.0 0.274 0.274 0.000 1 0 no 0.000 0 0 
       1 28 LEU QD  8 no 100.0   0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 
       1 29 VAL QG  7 no 100.0 100.0 2.435 2.435 0.000 2 0 no 0.000 0 0 
       1 30 CYS QB  6 no 100.0 100.0 0.137 0.137 0.000 2 0 no 0.000 0 0 
       1 33 CYS QB 13 no 100.0 100.0 0.480 0.480 0.000 1 0 no 0.000 0 0 
       1 36 GLN QB  5 no 100.0  99.0 0.064 0.065 0.001 2 0 no 0.063 0 0 
       1 37 GLU QB 12 no 100.0 100.0 0.158 0.158 0.000 1 0 no 0.000 0 0 
       1 37 GLU QG  4 no 100.0  40.3 0.047 0.118 0.070 2 0 no 0.608 0 3 
       1 43 ARG QB 11 no 100.0 100.0 0.238 0.238 0.000 1 0 no 0.000 0 0 
       1 46 VAL QG  3 no 100.0  69.4 0.221 0.319 0.098 2 0 no 0.419 0 0 
    stop_

save_

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