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
	574912	2m6s	19152	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2m6s


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        12
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      16.7
    _Stereo_assign_list.Deassign_count       7
    _Stereo_assign_list.Deassign_percentage  58.3
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   7.192
    _Stereo_assign_list.Total_e_high_states  37.313
    _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   8 VAL QG  6 no  100.0  98.2 2.475 2.520 0.045 29 0 no  0.559  0  1 
       1  18 VAL QG  5 no  100.0  91.1 6.521 7.161 0.640 32 0 yes 1.284  9 10 
       1  35 VAL QG  9 no   65.0  80.4 5.663 7.045 1.382 21 0 yes 1.341 14 24 
       1  51 TYR QE 12 no   70.0  95.5 2.325 2.434 0.109  1 0 yes 3.539  9 12 
       1  52 VAL QG  1 yes 100.0  62.0 2.607 4.207 1.600 46 0 yes 1.117 10 40 
       1  54 VAL QG  7 no  100.0  76.1 2.891 3.797 0.906 25 3 yes 1.297  3 18 
       1  55 VAL QG  8 yes  80.0  83.5 0.692 0.829 0.137 23 0 no  0.774  0  3 
       1  69 VAL QG 11 no  100.0 100.0 0.135 0.135 0.000  6 0 no  0.000  0  0 
       1  89 VAL QG  3 no   30.0  25.2 0.453 1.794 1.341 41 3 yes 1.063 12 33 
       1  98 VAL QG 10 no   70.0  72.1 0.082 0.113 0.032  9 0 no  0.529  0  1 
       1 119 VAL QG  4 no  100.0  94.1 2.288 2.432 0.144 32 0 no  0.956  0  5 
       1 141 VAL QG  2 no  100.0  82.3 3.990 4.846 0.856 45 0 yes 0.702  0 40 
    stop_

save_

Contact the webmaster for help, if required. Thursday, May 9, 2024 4:59:26 AM GMT (wattos1)