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
	384796	1kpy	5278	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1kpy


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      11.1
    _Stereo_assign_list.Deassign_count       5
    _Stereo_assign_list.Deassign_percentage  27.8
    _Stereo_assign_list.Model_count          15
    _Stereo_assign_list.Total_e_low_states   2.876
    _Stereo_assign_list.Total_e_high_states  19.061
    _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  6 C Q4  10 no   66.7  58.3 0.092 0.159 0.066  3 0 no  0.687  0  4 
       1  7 C Q4   5 yes  80.0  72.1 0.326 0.453 0.126  4 0 yes 1.241  1  1 
       1  9 G Q2  18 no  100.0  98.9 0.656 0.663 0.007  1 0 no  0.201  0  0 
       1  9 G Q5' 14 no  100.0   0.0 0.000 0.014 0.014  2 0 no  0.298  0  0 
       1 13 A Q6   4 no  100.0  99.9 1.242 1.243 0.001  4 0 no  0.120  0  0 
       1 14 C Q4   2 no   66.7  69.5 0.901 1.296 0.395  6 0 yes 1.144  2  5 
       1 16 C Q4  11 no  100.0  98.5 1.271 1.291 0.020  3 1 no  0.260  0  0 
       1 16 C Q5' 17 no   60.0  47.6 0.484 1.018 0.534  1 0 yes 1.420  5  5 
       1 17 C Q4   3 no   46.7  68.3 0.093 0.137 0.043  5 0 no  0.815  0  3 
       1 17 C Q5' 16 yes  86.7  87.1 1.728 1.984 0.256  1 0 yes 1.400  2  2 
       1 18 G Q5' 15 no   73.3  98.5 0.766 0.777 0.012  1 0 no  0.310  0  0 
       1 19 G Q5'  9 no   60.0  73.7 0.315 0.427 0.112  3 0 no  0.521  0  1 
       1 20 A Q5' 13 no  100.0   0.0 0.000 0.014 0.014  2 0 no  0.200  0  0 
       1 27 A Q6   7 no   60.0  79.3 0.810 1.021 0.211  4 2 no  0.798  0  5 
       1 28 A Q6   1 no   73.3  79.3 2.345 2.960 0.614 11 2 yes 1.902 16 38 
       1 29 G Q2   6 no   86.7  75.4 1.107 1.469 0.362  4 2 no  0.863  0  7 
       1 29 G Q5'  8 no  100.0  97.6 3.614 3.702 0.088  3 0 no  0.268  0  0 
       1 31 C Q4  12 no  100.0 100.0 0.434 0.434 0.000  2 0 no  0.035  0  0 
    stop_

save_

Contact the webmaster for help, if required. Thursday, May 23, 2024 12:02:16 PM GMT (wattos1)