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

469121 1acz cing 4-filtered-FRED Wattos check stereo assignment distance

data_1acz


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        15
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  6.7
    _Stereo_assign_list.Model_count          5
    _Stereo_assign_list.Total_e_low_states   4.470
    _Stereo_assign_list.Total_e_high_states  41.843
    _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   7 VAL QG  5 no 100.0  99.0 12.468 12.590 0.122 10 2 no  0.395 0  0 
       1   9 VAL QG  2 no 100.0  94.4  6.503  6.886 0.383 18 4 no  0.484 0  0 
       1  12 ASP QB  8 no 100.0 100.0  0.023  0.023 0.000  8 0 no  0.200 0  0 
       1  19 TYR QB 15 no 100.0   0.0  0.000  0.027 0.027  3 0 no  0.243 0  0 
       1  21 GLU QB 14 no 100.0   0.0  0.000  0.000 0.000  4 0 no  0.000 0  0 
       1  26 VAL QG  1 no 100.0  26.7  0.822  3.080 2.258 26 0 yes 1.124 1 17 
       1  31 GLN QB 10 no 100.0 100.0  0.000  0.000 0.000  6 0 no  0.011 0  0 
       1  36 GLU QB  6 no 100.0  98.9  1.982  2.004 0.021  9 0 no  0.148 0  0 
       1  44 SER QB 12 no 100.0  89.7  1.974  2.201 0.227  5 0 no  0.765 0  1 
       1  56 TYR QB  9 no 100.0   0.0  0.000  0.000 0.000  7 0 no  0.000 0  0 
       1  57 VAL QG 11 no 100.0  99.7  7.884  7.907 0.022  5 0 no  0.194 0  0 
       1  77 ASP QB 13 no  40.0   4.7  0.008  0.164 0.156  4 0 no  0.424 0  0 
       1  80 VAL QG  7 no 100.0  87.4  2.427  2.776 0.349  8 0 no  0.575 0  2 
       1  92 VAL QG  4 no 100.0  43.7  0.300  0.686 0.386 11 2 no  0.629 0  2 
       1 103 VAL QG  3 no 100.0  85.2  2.981  3.499 0.519 15 4 no  0.484 0  0 
    stop_

save_

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Contact the webmaster for help, if required. Friday, April 19, 2024 1:39:34 AM GMT (wattos1)

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	469121	1acz	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance