NMR Restraints Grid

Result table
(Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype

409529 1znt 6656 cing 4-filtered-FRED Wattos check stereo assignment distance

data_1znt


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  5.9
    _Stereo_assign_list.Model_count          18
    _Stereo_assign_list.Total_e_low_states   0.731
    _Stereo_assign_list.Total_e_high_states  6.531
    _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 VAL QG 16 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1  4 CYS QB  2 no  77.8  95.6 0.110 0.115 0.005  9 0 no  0.139 0 0 
       1  8 ARG QB 11 no 100.0  84.4 1.229 1.457 0.228  3 0 no  0.589 0 8 
       1  8 ARG QG  9 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1  9 CYS QB  6 no  94.4  98.2 0.260 0.265 0.005  6 4 no  0.121 0 0 
       1 10 PRO QB 15 no  44.4  99.9 0.065 0.065 0.000  2 0 no  0.023 0 0 
       1 10 PRO QD 10 no 100.0   0.0 0.000 0.000 0.000  4 4 no  0.000 0 0 
       1 13 MET QB  5 no 100.0 100.0 1.552 1.553 0.000  6 0 no  0.058 0 0 
       1 14 CYS QB  3 no 100.0  94.9 0.075 0.079 0.004  9 3 no  0.000 0 0 
       1 15 CYS QB  8 no  33.3  99.6 0.090 0.090 0.000  4 0 no  0.049 0 0 
       1 17 GLN QB 14 no 100.0   0.0 0.000 0.001 0.001  2 0 no  0.088 0 0 
       1 22 GLY QA 13 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 23 LYS QG 12 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 26 LYS QB  4 no 100.0  76.1 0.710 0.933 0.223  8 0 no  0.531 0 3 
       1 27 TYR QB  1 no 100.0  86.3 1.672 1.938 0.265 12 3 yes 0.592 0 9 
       1 28 CYS QB  7 no 100.0  99.7 0.037 0.037 0.000  4 0 no  0.264 0 0 
       1 30 ARG QB 17 no 100.0   0.0 0.000 0.000 0.000  1 0 no  0.000 0 0 
    stop_

save_

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Contact the webmaster for help, if required. Wednesday, May 15, 2024 7:39:20 PM GMT (wattos1)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type	subtype	subsubtype
	409529	1znt	6656	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance