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

468678 1a7i cing 4-filtered-FRED Wattos check stereo assignment distance

data_1a7i


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _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          1
    _Stereo_assign_list.Total_e_low_states   0.248
    _Stereo_assign_list.Total_e_high_states  10.387
    _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 10 CYS QB  6 no 100.0 100.0 0.205 0.205 0.000  9 2 no 0.000 0 0 
       1 11 GLY QA 16 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 13 CYS QB 10 no 100.0  89.4 0.152 0.170 0.018  6 0 no 0.081 0 0 
       1 14 GLY QA 11 no 100.0 100.0 0.221 0.221 0.000  5 0 no 0.008 0 0 
       1 15 ARG QB  9 no 100.0  97.9 0.387 0.395 0.008  6 0 no 0.089 0 0 
       1 17 VAL QG  1 no 100.0  89.9 0.425 0.472 0.048 31 4 no 0.218 0 0 
       1 23 VAL QG  3 no 100.0 100.0 3.037 3.037 0.000 14 0 no 0.000 0 0 
       1 29 SER QB  7 no 100.0  89.8 0.572 0.637 0.065  8 2 no 0.255 0 0 
       1 30 PHE QB  8 no 100.0  95.1 0.907 0.954 0.046  7 0 no 0.215 0 0 
       1 35 PHE QB 15 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 39 VAL QG  5 no 100.0   0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 
       1 40 CYS QB 17 no 100.0  92.9 0.270 0.290 0.021  3 0 no 0.110 0 0 
       1 49 VAL QG  2 no 100.0 100.0 0.728 0.728 0.000 14 0 no 0.000 0 0 
       1 57 TYR QB 14 no 100.0 100.0 2.821 2.821 0.000  4 0 no 0.000 0 0 
       1 58 CYS QB  4 no 100.0  90.0 0.370 0.411 0.041 12 0 no 0.144 0 0 
       1 61 CYS QB 13 no 100.0  99.0 0.045 0.045 0.000  4 0 no 0.021 0 0 
       1 63 GLY QA 12 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
    stop_

save_

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Contact the webmaster for help, if required. Thursday, April 25, 2024 2:31:10 PM GMT (wattos1)

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	468678	1a7i	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance