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

583216 2mu8 25202 cing 4-filtered-FRED Wattos check stereo assignment distance

data_2mu8


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      25.0
    _Stereo_assign_list.Deassign_count       5
    _Stereo_assign_list.Deassign_percentage  31.3
    _Stereo_assign_list.Model_count          1
    _Stereo_assign_list.Total_e_low_states   7.582
    _Stereo_assign_list.Total_e_high_states  16.529
    _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 LYS QB 15 no  100.0   0.0 0.000 0.000 0.000 2 0 no  0.004 0 0 
       1  2 ASN QB  8 no  100.0   0.0 0.000 0.004 0.004 4 0 no  0.060 0 0 
       1  3 GLU QB  4 yes 100.0  16.3 0.193 1.182 0.989 6 0 yes 0.889 0 1 
       1  5 LYS QB  7 no  100.0  90.8 0.676 0.745 0.069 4 0 no  0.204 0 0 
       1  8 ASN QB  1 no  100.0   0.0 0.000 2.977 2.977 8 0 yes 0.909 0 4 
       1  8 ASN QD 10 yes 100.0  70.5 3.352 4.757 1.404 3 0 yes 1.180 1 1 
       1 10 PHE QB  2 yes 100.0  46.9 0.724 1.543 0.819 7 0 yes 0.663 0 1 
       1 11 ILE QG  6 no  100.0  88.4 0.776 0.878 0.102 5 0 no  0.275 0 0 
       1 12 ASN QD 16 yes 100.0  99.9 0.917 0.919 0.001 1 0 no  0.037 0 0 
       1 13 ASN QB 14 no  100.0   0.0 0.000 0.000 0.000 2 0 no  0.000 0 0 
       1 13 ASN QD 13 no  100.0 100.0 0.758 0.758 0.000 2 0 no  0.000 0 0 
       1 15 TYR QB  5 no  100.0  88.0 1.489 1.691 0.202 5 0 no  0.448 0 0 
       1 16 ASN QB  9 no  100.0   0.6 0.004 0.763 0.758 4 1 yes 0.829 0 1 
       1 16 ASN QD 11 no  100.0  31.6 0.057 0.179 0.123 3 1 no  0.279 0 0 
       1 17 MET QB  3 no  100.0   0.0 0.000 0.133 0.133 6 0 no  0.327 0 0 
       1 19 ILE QG 12 no  100.0   0.0 0.000 0.000 0.000 2 0 no  0.000 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. Monday, May 20, 2024 9:06:22 PM GMT (wattos1)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type	subtype	subsubtype
	583216	2mu8	25202	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance