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

622157 5ykl 36125 cing 4-filtered-FRED Wattos check stereo assignment distance

data_5ykl


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       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.191
    _Stereo_assign_list.Total_e_high_states  4.193
    _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  4 LYS QB 15 no 100.0   0.0 0.000 0.014 0.014  2 0 no 0.204 0 0 
       1  5 LEU QB 14 no 100.0   0.0 0.000 0.001 0.001  2 0 no 0.073 0 0 
       1  5 LEU QD 17 no  35.0 100.0 0.010 0.010 0.000  1 0 no 0.000 0 0 
       1  6 PHE QB  8 no 100.0  86.9 0.192 0.221 0.029  4 0 no 0.192 0 0 
       1  6 PHE QD  1 no 100.0  97.7 2.290 2.343 0.054 10 4 no 0.199 0 0 
       1  8 LYS QB  7 no 100.0  74.7 0.054 0.073 0.018  4 0 no 0.141 0 0 
       1  8 LYS QG  6 no 100.0   0.0 0.000 0.005 0.005  4 0 no 0.084 0 0 
       1  9 ILE QG  2 no 100.0   0.0 0.000 0.010 0.010  8 4 no 0.105 0 0 
       1 12 LYS QB 13 no 100.0   0.0 0.000 0.004 0.004  2 0 no 0.088 0 0 
       1 12 LYS QG 12 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.031 0 0 
       1 13 ASN QB  5 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.001 0 0 
       1 14 MET QB  4 no  95.0   8.7 0.002 0.023 0.021  4 0 no 0.142 0 0 
       1 14 MET QG  3 no 100.0  99.4 0.695 0.699 0.004  4 0 no 0.054 0 0 
       1 16 HIS QB 11 no 100.0   0.0 0.000 0.001 0.001  2 0 no 0.018 0 0 
       1 17 ILE QG 10 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 18 ARG QB  9 no  95.0  61.6 0.038 0.062 0.024  2 0 no 0.156 0 0 
       1 18 ARG QG 16 no 100.0  99.1 0.721 0.727 0.006  1 0 no 0.222 0 0 
    stop_

save_

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Contact the webmaster for help, if required. Wednesday, April 24, 2024 6:14:41 AM GMT (wattos1)

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type	subtype	subsubtype
	622157	5ykl	36125	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance