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

370419 1brz cing 4-filtered-FRED Wattos check stereo assignment distance

data_1brz


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       1
    _Stereo_assign_list.Deassign_percentage  5.9
    _Stereo_assign_list.Model_count          43
    _Stereo_assign_list.Total_e_low_states   1.478
    _Stereo_assign_list.Total_e_high_states  23.149
    _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  4 CYS QB 13 no 100.0  99.4  0.802  0.806 0.005 10 3 no  0.157  0  0 
       1  7 VAL QG  1 no 100.0  99.9 13.282 13.292 0.010 25 0 no  0.171  0  0 
       1 16 CYS QB  7 no  34.9  98.8  0.054  0.055 0.001 14 4 no  0.125  0  0 
       1 17 GLN QB 17 no   7.0 100.0  0.000  0.000 0.000  6 2 no  0.000  0  0 
       1 18 LEU QB 15 no 100.0  99.5  0.461  0.464 0.003  8 0 no  0.158  0  0 
       1 23 ASN QB  4 no 100.0  99.4  1.163  1.171 0.007 18 2 no  0.175  0  0 
       1 25 ASP QB  3 no  55.8  97.9  0.060  0.061 0.001 22 9 no  0.128  0  0 
       1 26 CYS QB  2 no  97.7  98.7  1.028  1.042 0.014 22 7 no  0.334  0  0 
       1 27 LYS QB 16 no  65.1  98.3  0.021  0.021 0.000  7 0 no  0.125  0  0 
       1 29 ASP QB 10 no 100.0 100.0  1.632  1.632 0.000 13 8 no  0.099  0  0 
       1 30 LYS QB 14 no  41.9  99.9  0.036  0.036 0.000  9 5 no  0.029  0  0 
       1 37 CYS QB  6 no 100.0  99.9  0.610  0.611 0.001 17 4 no  0.095  0  0 
       1 40 ASP QB 12 no  69.8  98.1  0.262  0.267 0.005 10 1 no  0.200  0  0 
       1 44 ASN QB  8 no  39.5  98.9  0.064  0.064 0.001 13 0 no  0.144  0  0 
       1 47 CYS QB 11 no   7.0  46.8  0.002  0.005 0.003 12 2 no  0.173  0  0 
       1 51 TYR QB  5 no 100.0  98.8  1.780  1.801 0.021 18 3 no  0.334  0  0 
       1 52 CYS QB  9 no 100.0  22.8  0.415  1.822 1.407 13 1 yes 1.910 26 37 
    stop_

save_

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Contact the webmaster for help, if required. Friday, April 26, 2024 6:03:01 PM GMT (wattos1)

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	370419	1brz	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance