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

378888 1hoq cing 4-filtered-FRED Wattos check stereo assignment distance

data_1hoq


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  5.3
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   1.229
    _Stereo_assign_list.Total_e_high_states  13.687
    _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  2 DG Q5' 19 no 100.0  0.0 0.000 0.000 0.000  2  0 no  0.000 0  0 
       1  3 DA Q5' 18 no 100.0  0.0 0.000 0.000 0.000  2  0 no  0.000 0  0 
       1  4 DC Q5' 17 no 100.0  0.0 0.000 0.000 0.000  2  0 no  0.000 0  0 
       1  5 DT Q2'  3 no 100.0 98.5 1.755 1.782 0.027 19  4 no  0.223 0  0 
       1  5 DT Q5' 13 no 100.0  0.0 0.000 0.000 0.000  4  0 no  0.000 0  0 
       1  6 DT Q2' 10 no 100.0 98.1 0.792 0.806 0.015 10  0 no  0.128 0  0 
       1  6 DT Q5'  2 no 100.0  0.0 0.000 0.005 0.005 20 10 no  0.095 0  0 
       1  7 DC Q2'  1 no 100.0 99.4 0.664 0.668 0.004 22  8 no  0.120 0  0 
       1  7 DC Q5'  5 no 100.0  0.0 0.000 0.004 0.004 14  4 no  0.105 0  0 
       1  8 DG Q2'  4 no 100.0 98.8 0.630 0.637 0.008 19  6 no  0.166 0  0 
       1  8 DG Q5'  8 no 100.0  0.0 0.000 0.003 0.003 12  4 no  0.120 0  0 
       1  9 DG Q2'  7 no 100.0 68.8 2.190 3.181 0.992 12  0 yes 0.985 0 10 
       1  9 DG Q5' 11 no 100.0  0.0 0.000 0.005 0.005 10  4 no  0.166 0  0 
       1 10 DT Q2'  9 no 100.0 95.9 1.883 1.963 0.080 10  0 no  0.289 0  0 
       1 10 DT Q5' 16 no 100.0  0.0 0.000 0.000 0.000  2  0 no  0.005 0  0 
       1 11 DC Q2'  6 no 100.0 96.5 2.220 2.300 0.080 12  0 no  0.199 0  0 
       1 11 DC Q5' 15 no 100.0  0.0 0.000 0.000 0.000  2  0 no  0.000 0  0 
       1 12 DC Q2' 12 no 100.0 99.9 2.325 2.328 0.003  8  0 no  0.059 0  0 
       1 12 DC Q5' 14 no 100.0  0.0 0.000 0.003 0.003  2  0 no  0.067 0  0 
    stop_

save_

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Contact the webmaster for help, if required. Thursday, May 16, 2024 1:09:03 AM GMT (wattos1)

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	378888	1hoq	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance