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

450987 2rnq cing 4-filtered-FRED Wattos check stereo assignment distance

data_2rnq


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.323
    _Stereo_assign_list.Total_e_high_states  15.263
    _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 21 VAL QG  1 no 100.0  92.7 0.935 1.008 0.073 62 12 no 0.298 0 0 
       1 22 MET QB 16 no 100.0  98.1 0.463 0.471 0.009 10  1 no 0.135 0 0 
       1 23 VAL QG  3 no 100.0  98.5 0.927 0.941 0.014 55  9 no 0.215 0 0 
       1 28 PHE QB  7 no 100.0  99.7 1.069 1.073 0.004 27 12 no 0.087 0 0 
       1 29 SER QB 15 no 100.0 100.0 1.288 1.289 0.000 16  4 no 0.044 0 0 
       1 30 TYR QB  6 no 100.0  98.4 1.203 1.222 0.019 27  3 no 0.257 0 0 
       1 32 GLU QB  8 no 100.0  97.8 0.313 0.320 0.007 25 10 no 0.154 0 0 
       1 33 VAL QG  2 no 100.0  96.2 2.504 2.603 0.099 60 12 no 0.327 0 0 
       1 35 GLN QB 13 no 100.0  98.8 0.487 0.493 0.006 16  0 no 0.135 0 0 
       1 38 GLU QB 17 no 100.0  99.2 2.125 2.142 0.017  9  2 no 0.149 0 0 
       1 39 LEU QB  9 no 100.0  98.7 0.581 0.588 0.007 22  4 no 0.098 0 0 
       1 39 LEU QD  4 no  45.0  95.4 0.010 0.011 0.000 48 12 no 0.056 0 0 
       1 40 VAL QG  5 no 100.0   0.0 0.000 0.021 0.021 33  3 no 0.234 0 0 
       1 42 GLN QB 14 no  85.0  80.4 0.126 0.157 0.031 16  4 no 0.222 0 0 
       1 46 GLU QB 18 no 100.0  99.1 0.434 0.438 0.004  2  0 no 0.079 0 0 
       1 47 GLU QB 11 no 100.0  98.0 0.446 0.455 0.009 18  0 no 0.097 0 0 
       1 48 LYS QB 12 no 100.0  99.4 0.102 0.103 0.001 17  0 no 0.037 0 0 
       1 54 MET QB 10 no 100.0  99.9 1.926 1.928 0.002 20  2 no 0.068 0 0 
    stop_

save_

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Contact the webmaster for help, if required. Thursday, July 4, 2024 11:38:09 AM GMT (wattos1)

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	450987	2rnq	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance