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

470361 1ale cing 4-filtered-FRED Wattos check stereo assignment distance

data_1ale


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        16
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  6.3
    _Stereo_assign_list.Model_count          5
    _Stereo_assign_list.Total_e_low_states   1.048
    _Stereo_assign_list.Total_e_high_states  18.506
    _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 LEU QB 11 no  60.0  54.4 0.000 0.000 0.000  5 0 no  0.017 0  0 
       1  4 LYS QB 12 no 100.0 100.0 1.099 1.100 0.000  4 1 no  0.019 0  0 
       1  4 LYS QG 14 no 100.0 100.0 0.044 0.044 0.000  3 1 no  0.004 0  0 
       1  5 LEU QD  5 no 100.0  69.4 2.141 3.085 0.944  7 0 yes 0.783 0 10 
       1  6 LYS QB  9 no 100.0 100.0 5.381 5.382 0.001  6 0 no  0.046 0  0 
       1  6 LYS QG 10 no 100.0  99.5 2.000 2.009 0.009  5 0 no  0.145 0  0 
       1  7 GLU QG 13 no 100.0  99.2 0.607 0.612 0.005  3 0 no  0.083 0  0 
       1  8 PHE QB  1 no 100.0 100.0 2.074 2.075 0.001 10 0 no  0.035 0  0 
       1  9 GLY QA  2 no 100.0  98.7 0.203 0.205 0.003 10 1 no  0.069 0  0 
       1 10 ASN QB  4 no 100.0 100.0 0.500 0.500 0.000  7 0 no  0.012 0  0 
       1 12 LEU QB  6 no 100.0  99.9 1.254 1.255 0.001  7 1 no  0.028 0  0 
       1 13 GLU QG  3 no 100.0 100.0 1.193 1.194 0.000  7 0 no  0.021 0  0 
       1 14 ASP QB  8 no 100.0  94.7 0.177 0.186 0.010  6 0 no  0.090 0  0 
       1 17 ARG QB  7 no 100.0 100.0 0.351 0.351 0.000  6 0 no  0.013 0  0 
       1 18 GLU QB 15 no 100.0 100.0 0.375 0.375 0.000  2 0 no  0.021 0  0 
       1 18 GLU QG 16 no  80.0  44.0 0.058 0.133 0.074  1 0 no  0.609 0  1 
    stop_

save_

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Contact the webmaster for help, if required. Monday, April 29, 2024 1:11:32 AM GMT (wattos1)

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	470361	1ale	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance