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

379285 1hu7 5034 cing 4-filtered-FRED Wattos check stereo assignment distance

data_1hu7


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _Stereo_assign_list.Swap_count           3
    _Stereo_assign_list.Swap_percentage      17.6
    _Stereo_assign_list.Deassign_count       4
    _Stereo_assign_list.Deassign_percentage  23.5
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   3.837
    _Stereo_assign_list.Total_e_high_states  8.863
    _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 ASN QB 12 no  100.0  0.0 0.000 0.000 0.000  3 3 no  0.000 0  0 
       1  2 ASN QD 11 no  100.0  0.0 0.000 0.000 0.000  3 3 no  0.000 0  0 
       1  3 LEU QD 17 no  100.0  0.0 0.000 0.000 0.000  2 0 no  0.000 0  0 
       1  6 ILE QG  8 yes 100.0 43.6 0.257 0.590 0.333  4 0 yes 0.586 0 20 
       1  8 ARG QG 16 no  100.0  0.0 0.000 0.000 0.000  2 0 no  0.000 0  0 
       1  9 LYS QG  4 no  100.0 92.3 0.056 0.061 0.005  7 0 no  0.254 0  0 
       1 10 ILE QG  7 no  100.0 66.0 0.346 0.524 0.178  4 0 no  0.384 0  0 
       1 11 ILE QG 15 no  100.0 78.0 0.217 0.278 0.061  2 0 no  0.274 0  0 
       1 12 HIS QB  3 yes 100.0  8.3 0.117 1.397 1.280  8 0 yes 0.847 0 40 
       1 13 ILE QG  5 no  100.0 37.7 0.068 0.181 0.113  5 0 no  0.306 0  0 
       1 14 ILE QG 14 no   65.0 32.8 0.181 0.552 0.371  2 0 yes 0.694 0 13 
       1 15 LYS QB 10 no  100.0 30.6 0.263 0.861 0.598  4 2 no  0.406 0  0 
       1 15 LYS QG  9 no  100.0 67.7 1.105 1.632 0.527  4 2 yes 0.621 0 20 
       1 16 LYS QB  6 no  100.0 92.5 0.847 0.916 0.069  5 2 no  0.280 0  0 
       1 16 LYS QG  2 no  100.0 95.1 1.334 1.403 0.069 10 2 no  0.279 0  0 
       1 17 TYR QB  1 yes 100.0 56.7 0.234 0.413 0.179 10 0 no  0.429 0  0 
       1 18 GLY QA 13 no  100.0  0.0 0.000 0.055 0.055  2 0 no  0.235 0  0 
    stop_

save_

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Contact the webmaster for help, if required. Monday, May 20, 2024 9:46:51 AM GMT (wattos1)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type	subtype	subsubtype
	379285	1hu7	5034	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance