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
	546570	2luj	18524	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2luj


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _Stereo_assign_list.Swap_count           10
    _Stereo_assign_list.Swap_percentage      50.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          16
    _Stereo_assign_list.Total_e_low_states   8.103
    _Stereo_assign_list.Total_e_high_states  71.866
    _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 DT Q2'  5 no  100.0 68.4 3.237 4.734 1.496 16 4 no 0.091 0 0 
       1 1 DT Q5' 15 yes 100.0 99.5 7.388 7.426 0.038 13 4 no 0.142 0 0 
       1 6 DT Q2' 20 no  100.0 98.6 1.746 1.772 0.025  6 2 no 0.166 0 0 
       1 6 DT Q5' 10 yes 100.0 83.7 0.266 0.318 0.052 13 2 no 0.166 0 0 
       2 1 DT Q2'  4 no  100.0 67.8 3.127 4.612 1.486 16 4 no 0.088 0 0 
       2 1 DT Q5' 14 yes 100.0 99.5 7.389 7.426 0.038 13 4 no 0.137 0 0 
       2 6 DT Q2' 19 no  100.0 98.7 1.847 1.870 0.023  6 2 no 0.161 0 0 
       2 6 DT Q5'  9 yes 100.0 87.7 0.348 0.397 0.049 13 2 no 0.161 0 0 
       3 1 DT Q2'  3 no  100.0 68.5 3.241 4.731 1.490 16 4 no 0.094 0 0 
       3 1 DT Q5' 13 yes 100.0 99.5 7.270 7.306 0.036 13 4 no 0.142 0 0 
       3 6 DT Q2' 18 no  100.0 99.3 1.887 1.900 0.013  6 2 no 0.161 0 0 
       3 6 DT Q5'  8 yes 100.0 79.9 0.573 0.717 0.144 13 2 no 0.343 0 0 
       4 1 DT Q2'  2 no  100.0 69.0 3.312 4.802 1.490 16 4 no 0.091 0 0 
       4 1 DT Q5' 12 yes 100.0 99.5 7.315 7.352 0.036 13 4 no 0.145 0 0 
       4 6 DT Q2' 17 no  100.0 98.6 1.734 1.759 0.025  6 2 no 0.165 0 0 
       4 6 DT Q5'  7 yes 100.0 83.6 0.264 0.316 0.052 13 2 no 0.165 0 0 
       5 1 DT Q2'  1 no  100.0 69.3 3.379 4.874 1.494 16 4 no 0.091 0 0 
       5 1 DT Q5' 11 yes 100.0 99.5 7.340 7.376 0.037 13 4 no 0.138 0 0 
       5 6 DT Q2' 16 no  100.0 98.6 1.813 1.838 0.025  6 2 no 0.167 0 0 
       5 6 DT Q5'  6 yes 100.0 84.3 0.285 0.339 0.053 13 2 no 0.167 0 0 
    stop_

save_

Contact the webmaster for help, if required. Saturday, May 18, 2024 2:38:25 PM GMT (wattos1)