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
	645992	6ims	27652	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_6ims


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        21
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      4.8
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   0.011
    _Stereo_assign_list.Total_e_high_states  6.802
    _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 DG Q2'  3 no  100.0 100.0 0.227 0.227 0.000 6 0 no 0.000 0 0 
       1 1 DG Q2  13 yes 100.0 100.0 0.140 0.140 0.000 3 0 no 0.000 0 0 
       1 1 DG Q5' 21 no  100.0   0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 
       1 2 DG Q2'  2 no  100.0  99.9 0.741 0.742 0.001 6 0 no 0.054 0 0 
       1 2 DG Q2  20 no  100.0 100.0 0.159 0.159 0.000 2 0 no 0.000 0 0 
       1 2 DG Q5' 19 no   20.0 100.0 0.066 0.066 0.000 2 0 no 0.000 0 0 
       1 3 DG Q2' 12 no  100.0  99.9 0.314 0.314 0.000 3 0 no 0.048 0 0 
       1 3 DG Q2  18 no  100.0 100.0 0.159 0.159 0.000 2 0 no 0.000 0 0 
       1 4 DT Q2'  9 no  100.0 100.0 1.715 1.715 0.000 4 0 no 0.038 0 0 
       1 5 DT Q2'  8 no  100.0 100.0 0.407 0.407 0.000 4 0 no 0.008 0 0 
       1 6 DA Q2' 11 no  100.0  99.7 0.173 0.174 0.001 3 0 no 0.033 0 0 
       3 1 DG Q2'  7 no  100.0 100.0 0.239 0.239 0.000 4 0 no 0.000 0 0 
       3 1 DG Q2  17 no  100.0 100.0 0.140 0.140 0.000 2 0 no 0.000 0 0 
       3 1 DG Q5' 16 no  100.0   0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 
       3 2 DG Q2'  1 no  100.0  99.7 0.228 0.229 0.001 6 0 no 0.047 0 0 
       3 2 DG Q2  15 no  100.0 100.0 0.161 0.161 0.000 2 0 no 0.000 0 0 
       3 3 DG Q2'  6 no  100.0  98.8 0.622 0.630 0.008 4 0 no 0.188 0 0 
       3 3 DG Q2  14 no  100.0 100.0 0.160 0.160 0.000 2 0 no 0.000 0 0 
       3 4 DT Q2' 10 no  100.0 100.0 0.449 0.449 0.000 3 0 no 0.022 0 0 
       3 5 DT Q2'  5 no  100.0 100.0 0.408 0.408 0.000 4 0 no 0.013 0 0 
       3 6 DA Q2'  4 no  100.0  99.7 0.284 0.284 0.001 4 0 no 0.061 0 0 
    stop_

save_

Contact the webmaster for help, if required. Friday, May 10, 2024 2:15:45 AM GMT (wattos1)