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
	369123	1b6x	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1b6x


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      5.3
    _Stereo_assign_list.Deassign_count       2
    _Stereo_assign_list.Deassign_percentage  10.5
    _Stereo_assign_list.Model_count          4
    _Stereo_assign_list.Total_e_low_states   2.182
    _Stereo_assign_list.Total_e_high_states  12.121
    _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 DC Q2'  9 no  100.0   5.6 0.010 0.183 0.172  7 0 no  0.470 0 0 
       1  2 DG Q2' 14 no  100.0  54.7 0.274 0.501 0.227  5 0 no  0.372 0 0 
       1  3 DT Q2' 12 no  100.0 100.0 0.364 0.364 0.000  6 0 no  0.000 0 0 
       1  4 DA Q2' 18 no  100.0  98.6 0.187 0.190 0.003  4 0 no  0.085 0 0 
       1  5 DC Q2'  1 no   50.0  45.7 0.598 1.309 0.711 10 0 yes 1.893 1 3 
       1  7 DC Q2' 11 no  100.0  99.6 0.341 0.342 0.001  6 0 no  0.069 0 0 
       1  8 DA Q2' 17 no  100.0  83.7 0.853 1.019 0.166  4 0 no  0.453 0 0 
       1  9 DT Q2'  5 no  100.0  94.6 0.232 0.245 0.013  8 0 no  0.135 0 0 
       1 10 DG Q2'  8 yes 100.0  50.4 0.226 0.449 0.223  7 0 no  0.484 0 0 
       2  1 DG Q2'  7 no  100.0  97.7 0.917 0.938 0.021  7 0 no  0.164 0 0 
       2  2 DC Q2'  6 no  100.0  39.1 0.188 0.481 0.293  7 0 yes 0.525 0 4 
       2  3 DA Q2' 19 no  100.0 100.0 0.845 0.845 0.000  3 0 no  0.000 0 0 
       2  4 DT Q2'  4 no  100.0  94.7 0.340 0.359 0.019  8 0 no  0.212 0 0 
       2  5 DG Q2' 13 no  100.0 100.0 1.330 1.330 0.000  5 0 no  0.000 0 0 
       2  7 DG Q2' 16 no   50.0   5.0 0.001 0.019 0.018  4 0 no  0.211 0 0 
       2  8 DT Q2' 10 no  100.0 100.0 0.675 0.675 0.000  6 0 no  0.000 0 0 
       2  9 DA Q2'  2 no  100.0  76.9 0.709 0.922 0.213  9 0 no  0.525 0 1 
       2 10 DC Q2'  3 no  100.0  93.1 1.336 1.434 0.099  8 0 no  0.335 0 0 
       2 11 DG Q2' 15 no  100.0  99.3 0.513 0.516 0.004  4 0 no  0.121 0 0 
    stop_

save_

Contact the webmaster for help, if required. Sunday, April 28, 2024 7:44:30 PM GMT (wattos1)