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
	376933	1fzs	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_1fzs


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        19
    _Stereo_assign_list.Swap_count           9
    _Stereo_assign_list.Swap_percentage      47.4
    _Stereo_assign_list.Deassign_count       19
    _Stereo_assign_list.Deassign_percentage  100.0
    _Stereo_assign_list.Model_count          8
    _Stereo_assign_list.Total_e_low_states   1154.976
    _Stereo_assign_list.Total_e_high_states  1281.581
    _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'  4 yes 100.0  6.5  7.266 111.082 103.816  8 0 yes 4.900 64 64 
       1  2 DA Q2' 10 yes 100.0 12.3  9.007  73.267  64.260  7 0 yes 3.707 56 56 
       1  3 DC Q2'  9 no  100.0  7.0  7.193 102.483  95.290  7 0 yes 5.281 56 56 
       1  4 DA Q2' 15 yes 100.0 22.5 11.995  53.335  41.340  5 0 yes 3.695 40 40 
       1  5 DA Q2' 18 no   12.5  0.0  0.000  37.132  37.132  4 0 yes 4.025 32 32 
       1  6 DA Q2'  8 no  100.0  2.4  1.481  61.754  60.273  7 0 yes 4.379 56 56 
       1  7 DC Q2' 11 no   87.5  0.0  0.000  44.202  44.202  6 0 yes 3.387 48 48 
       1  8 DA Q2'  3 yes 100.0 10.6 10.151  95.593  85.442  8 0 yes 4.452 64 64 
       2  2 DT Q2'  2 no   75.0  0.0  0.000  88.393  88.393  8 0 yes 5.102 64 64 
       2  3 DG Q2'  1 no   87.5  3.9  5.873 150.878 145.006 11 0 yes 4.815 88 88 
       2  4 DC Q2' 14 no  100.0 29.1 19.374  66.482  47.108  5 0 yes 4.141 40 40 
       2  6 DT Q2'  7 no  100.0  2.4  1.491  61.291  59.799  7 0 yes 4.166 56 56 
       2  7 DG Q2' 13 yes 100.0 22.2 11.733  52.743  41.009  5 0 yes 3.700 40 40 
       2  8 DT Q2' 19 yes 100.0 28.5  8.065  28.346  20.281  3 0 yes 3.126 24 24 
       2  9 DT Q2' 17 yes 100.0 14.2  5.031  35.398  30.367  4 0 yes 3.109 32 32 
       2 10 DT Q2'  6 yes 100.0  4.2  2.971  70.695  67.724  7 0 yes 3.996 56 56 
       2 11 DG Q2' 12 no  100.0 17.2  8.893  51.777  42.884  5 0 yes 3.814 40 40 
       2 12 DT Q2'  5 yes 100.0 14.7  9.310  63.535  54.225  7 0 yes 3.668 56 56 
       2 13 DG Q2' 16 no  100.0 20.4  6.770  33.193  26.424  4 0 yes 3.083 32 32 
    stop_

save_

Contact the webmaster for help, if required. Monday, May 6, 2024 5:11:58 AM GMT (wattos1)