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

368327 1as5 cing 4-filtered-FRED Wattos check stereo assignment distance
data_1as5


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        20
    _Stereo_assign_list.Swap_count           3
    _Stereo_assign_list.Swap_percentage      15.0
    _Stereo_assign_list.Deassign_count       11
    _Stereo_assign_list.Deassign_percentage  55.0
    _Stereo_assign_list.Model_count          14
    _Stereo_assign_list.Total_e_low_states   12.557
    _Stereo_assign_list.Total_e_high_states  44.201
    _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 HIS QB 10 no   57.1 62.4 0.119 0.191 0.072  7 0 no  0.306  0  0 
       1  4 CYS QB  7 no   64.3 41.0 1.352 3.298 1.946  9 2 yes 1.629 18 27 
       1  5 CYS QB 11 no  100.0 93.7 1.188 1.268 0.080  6 0 no  0.383  0  0 
       1  6 LEU QB  2 yes  78.6 91.0 1.307 1.436 0.129 13 4 no  0.625  0  1 
       1  6 LEU QD  4 no   71.4 77.0 1.822 2.366 0.544 12 4 yes 2.165 10 10 
       1  7 TYR QB  5 no  100.0 93.3 1.561 1.673 0.112 10 0 no  0.323  0  0 
       1  8 GLY QA 15 no   71.4 57.5 0.222 0.385 0.164  4 0 yes 0.679  0 10 
       1 10 CYS QB 17 no   57.1 35.6 0.928 2.605 1.677  3 1 yes 1.192  2  3 
       1 11 ARG QB  1 yes  85.7 85.2 2.439 2.864 0.425 14 0 yes 1.005  1  7 
       1 12 ARG QB 12 no  100.0 97.3 1.609 1.654 0.044  5 0 no  0.298  0  0 
       1 13 TYR QB  8 no  100.0 85.7 0.677 0.790 0.113  8 0 no  0.375  0  0 
       1 15 GLY QA 16 no   42.9 51.3 0.191 0.373 0.181  3 0 no  0.512  0  1 
       1 16 CYS QB  3 no   92.9 80.3 8.010 9.973 1.963 12 2 yes 1.737  9 11 
       1 17 SER QB 20 no   28.6 28.1 0.072 0.255 0.183  1 0 yes 1.103  3  3 
       1 18 SER QB 14 no   57.1 51.2 0.349 0.682 0.333  4 0 no  0.951  0  6 
       1 20 SER QB  9 no   71.4 55.0 2.241 4.075 1.835  8 1 yes 1.606  8 19 
       1 21 CYS QB 19 yes  85.7 64.4 0.149 0.231 0.082  2 0 no  0.921  0  1 
       1 22 CYS QB 13 no   57.1 44.0 1.257 2.860 1.602  5 1 yes 1.659 18 26 
       1 23 GLN QB  6 no  100.0 88.7 5.897 6.651 0.754  9 1 yes 1.571  4  4 
       1 24 ARG QB 18 no   50.0 44.7 0.256 0.573 0.317  2 0 yes 0.902  0 14 
    stop_

save_
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Contact the webmaster for help, if required. Monday, April 29, 2024 3:41:44 AM GMT (wattos1)
image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	368327	1as5	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance