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
	637880	6dzc	30489	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_6dzc


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _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          10
    _Stereo_assign_list.Total_e_low_states   0.108
    _Stereo_assign_list.Total_e_high_states  6.412
    _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  1 GLY QA 19 no  30.0  99.9 0.089 0.089 0.000  1 0 no 0.034 0 0 
       1  2 SER QB 15 no  60.0 100.0 0.146 0.146 0.000  3 0 no 0.000 0 0 
       1  3 ARG QB  5 no  30.0  99.9 0.256 0.256 0.000  7 0 no 0.048 0 0 
       1  3 ARG QG 12 no  80.0  98.4 0.154 0.156 0.003  5 0 no 0.106 0 0 
       1  4 GLY QA  6 no  90.0  98.1 0.339 0.345 0.006  7 1 no 0.139 0 0 
       1  5 PHE QB  1 no 100.0  99.9 1.192 1.193 0.001 10 0 no 0.061 0 0 
       1  6 ARG QB  8 no 100.0   0.0 0.000 0.019 0.019  6 0 no 0.200 0 0 
       1  6 ARG QG  4 no 100.0  99.3 1.068 1.076 0.007  7 0 no 0.130 0 0 
       1  7 PHE QB  7 no 100.0  91.3 0.323 0.354 0.031  6 0 no 0.202 0 0 
       1  9 PRO QB  3 no 100.0 100.0 0.577 0.577 0.000  8 4 no 0.000 0 0 
       1  9 PRO QD  2 no 100.0 100.0 1.354 1.354 0.000 10 6 no 0.019 0 0 
       1  9 PRO QG 16 no 100.0   0.0 0.000 0.000 0.000  3 2 no 0.000 0 0 
       1 10 LYS QG 11 no 100.0   0.7 0.000 0.035 0.035  5 0 no 0.212 0 0 
       1 13 ARG QB 14 no  90.0  98.9 0.371 0.375 0.004  4 1 no 0.139 0 0 
       1 13 ARG QG 13 no  70.0  99.8 0.095 0.095 0.000  4 0 no 0.031 0 0 
       1 15 GLU QB 18 no  10.0 100.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 15 GLU QG 10 no 100.0   0.0 0.000 0.000 0.000  5 0 no 0.006 0 0 
       1 16 ARG QB  9 no  80.0  98.7 0.081 0.082 0.001  5 0 no 0.073 0 0 
       1 16 ARG QG 17 no 100.0 100.0 0.259 0.259 0.000  2 0 no 0.000 0 0 
    stop_

save_

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