NMR Restraints Grid

Result table
(Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage program type subtype subsubtype

375735 1f7f cing 4-filtered-FRED Wattos check stereo assignment distance
data_1f7f


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        21
    _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          9
    _Stereo_assign_list.Total_e_low_states   0.005
    _Stereo_assign_list.Total_e_high_states  62.700
    _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 G Q2  10 no 100.0 100.0 2.732 2.733 0.000 2 0 no 0.029 0 0 
       1  2 G Q2   9 no 100.0 100.0 4.869 4.869 0.000 2 0 no 0.021 0 0 
       1  3 A Q6  21 no 100.0 100.0 2.238 2.238 0.000 1 0 no 0.016 0 0 
       1  4 A Q6  20 no 100.0 100.0 2.553 2.553 0.000 1 0 no 0.032 0 0 
       1  5 G Q2   8 no 100.0 100.0 4.182 4.182 0.000 2 0 no 0.019 0 0 
       1  7 C Q4  19 no 100.0 100.0 2.528 2.529 0.000 1 0 no 0.014 0 0 
       1  8 C Q4  18 no 100.0 100.0 1.580 1.580 0.000 1 0 no 0.007 0 0 
       1  9 G Q2   7 no 100.0 100.0 4.432 4.432 0.000 2 0 no 0.019 0 0 
       1 10 G Q2   6 no 100.0 100.0 3.793 3.794 0.000 2 0 no 0.024 0 0 
       1 12 C Q4  17 no 100.0 100.0 1.768 1.768 0.001 1 0 no 0.051 0 0 
       1 14 U Q5'  5 no 100.0   0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 
       1 16 G Q2   4 no 100.0 100.0 4.931 4.931 0.000 2 0 no 0.050 0 0 
       1 17 G Q2   3 no 100.0 100.0 5.397 5.399 0.002 2 0 no 0.080 0 0 
       1 18 A Q6  16 no 100.0 100.0 2.387 2.387 0.000 1 0 no 0.028 0 0 
       1 19 C Q4  15 no 100.0 100.0 2.500 2.500 0.000 1 0 no 0.026 0 0 
       1 20 C Q4  14 no 100.0 100.0 2.296 2.296 0.000 1 0 no 0.014 0 0 
       1 21 G Q2   2 no 100.0 100.0 4.104 4.104 0.000 2 0 no 0.014 0 0 
       1 22 G Q2   1 no 100.0 100.0 3.606 3.606 0.000 2 0 no 0.013 0 0 
       1 23 C Q4  13 no 100.0 100.0 2.162 2.162 0.000 1 0 no 0.018 0 0 
       1 26 C Q4  12 no 100.0 100.0 2.381 2.381 0.000 1 0 no 0.019 0 0 
       1 27 C Q4  11 no 100.0 100.0 2.256 2.257 0.000 1 0 no 0.018 0 0 
    stop_

save_
Please acknowledge these references in publications where the data from this site have been utilized.
Contact the webmaster for help, if required. Wednesday, May 8, 2024 6:00:43 AM GMT (wattos1)
image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	375735	1f7f	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance