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

538227 2le7 17699 cing 4-filtered-FRED Wattos check stereo assignment distance

data_2le7


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      11.8
    _Stereo_assign_list.Deassign_count       5
    _Stereo_assign_list.Deassign_percentage  29.4
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   43.772
    _Stereo_assign_list.Total_e_high_states  331.949
    _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 LEU QD 12 no  100.0   0.0  0.000  0.000  0.000  8 4 no  0.000  0  0 
       1  2 VAL QG 13 no  100.0 100.0  4.357  4.357  0.000  7 0 no  0.012  0  0 
       1  9 ASP QB  2 no  100.0  21.7  6.986 32.139 25.153 16 3 no  0.375  0  0 
       1 10 ARG QB 14 no  100.0  99.8  0.700  0.701  0.001  6 3 no  0.125  0  0 
       1 11 TYR QB  4 no  100.0  44.1  1.687  3.823  2.136 15 3 yes 1.125 18 40 
       1 11 TYR QD  6 yes 100.0  95.0 73.928 77.781  3.853 13 3 yes 2.017 20 40 
       1 11 TYR QE 11 yes 100.0  91.5 49.819 54.445  4.626  9 1 yes 2.497 20 20 
       1 12 SER QB  5 no  100.0  44.6  4.781 10.731  5.950 13 2 no  0.325  0  0 
       1 13 GLU QB 15 no  100.0  91.4  3.979  4.352  0.373  4 2 no  0.325  0  0 
       1 13 GLU QG  3 no  100.0  99.6  0.610  0.613  0.002 15 2 no  0.055  0  0 
       1 14 TYR QB  7 no  100.0  94.7 11.864 12.527  0.663 12 1 no  0.604  0 12 
       1 14 TYR QD  9 no  100.0  99.0 37.320 37.701  0.381 11 4 yes 0.619  0 15 
       1 14 TYR QE 10 no  100.0  99.8 73.127 73.269  0.142 10 4 no  0.395  0  0 
       1 18 VAL QG 16 no  100.0  99.7  9.101  9.132  0.031  3 0 no  0.196  0  0 
       1 19 LEU QB 17 no  100.0 100.0  1.347  1.347  0.000  3 2 no  0.000  0  0 
       1 19 LEU QD  1 no  100.0  99.6  8.571  8.601  0.031 17 1 no  0.160  0  0 
       1 20 PHE QB  8 no   50.0   0.1  0.000  0.430  0.429 11 1 yes 0.712  0 20 
    stop_

save_

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Contact the webmaster for help, if required. Monday, May 20, 2024 7:49:01 AM GMT (wattos1)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type	subtype	subsubtype
	538227	2le7	17699	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance