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

621782 6b5w cing 4-filtered-FRED Wattos check stereo assignment distance
data_6b5w


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _Stereo_assign_list.Swap_count           2
    _Stereo_assign_list.Swap_percentage      10.5
    _Stereo_assign_list.Deassign_count       13
    _Stereo_assign_list.Deassign_percentage  68.4
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   15.792
    _Stereo_assign_list.Total_e_high_states  43.472
    _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 GLY QA  4 no   80.0 49.8 0.747 1.500 0.753 11  0 yes 1.621  5 12 
       1  3 GLY QA 18 no   95.0 62.6 0.051 0.082 0.031  3  0 no  0.601  0  2 
       1  5 GLY QA 13 no  100.0 88.6 3.158 3.565 0.407  8  0 yes 1.606  2  7 
       1  6 ARG QB  5 no   85.0 31.7 0.793 2.505 1.712 11  2 yes 3.413  8 17 
       1  7 PRO QB 11 no   95.0 79.0 2.676 3.385 0.709 10  7 no  0.848  0  5 
       1  7 PRO QD  2 yes  75.0 58.3 1.349 2.316 0.967 13 10 yes 1.532  2 25 
       1  7 PRO QG  8 no  100.0 74.2 6.559 8.843 2.284 11  7 yes 2.829 12 22 
       1  9 SER QB  6 no   70.0 12.2 0.104 0.847 0.743 11  4 yes 1.655  3 16 
       1 10 ILE QG 12 no   75.0 44.9 0.171 0.380 0.209  9  4 no  0.788  0  1 
       1 13 GLN QE 17 yes  95.0 65.5 0.391 0.597 0.206  3  0 yes 1.505  2  3 
       1 15 GLN QB 10 no   90.0 44.0 3.185 7.240 4.054 10  4 yes 2.519 29 35 
       1 15 GLN QE 15 no   70.0 75.6 0.460 0.608 0.148  7  4 yes 1.162  1  2 
       1 17 LYS QB  9 no   80.0 58.6 1.061 1.809 0.748 10  4 yes 1.178  2 19 
       1 17 LYS QD 19 no   55.0 75.1 0.119 0.159 0.039  3  1 no  0.023  0  0 
       1 17 LYS QG  3 no   80.0 19.0 0.167 0.883 0.716 12  6 yes 2.313  1 17 
       1 18 PRO QB  7 no   45.0 48.1 0.658 1.367 0.709 11  6 yes 1.749 11 20 
       1 18 PRO QD  1 no  100.0 79.9 5.357 6.706 1.348 15  9 yes 1.826  8 29 
       1 18 PRO QG 14 no  100.0 99.1 0.673 0.679 0.006  8  6 no  0.286  0  0 
       1 19 MET QG 16 no  100.0  0.0 0.000 0.000 0.000  4  0 no  0.000  0  0 
    stop_

save_
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Contact the webmaster for help, if required. Sunday, April 28, 2024 11:42:17 PM GMT (wattos1)
image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	621782	6b5w	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance