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

368549 1awy cing 4-filtered-FRED Wattos check stereo assignment distance

data_1awy


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      5.9
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          1
    _Stereo_assign_list.Total_e_low_states   0.202
    _Stereo_assign_list.Total_e_high_states  2.156
    _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 GLU QB 15 no  100.0   0.0 0.000 0.000 0.000  6 0 no 0.009 0 0 
       1  5 LEU QB  6 no  100.0  99.9 0.326 0.326 0.000 12 0 no 0.016 0 0 
       1  6 GLN QB  5 no  100.0 100.0 0.024 0.024 0.000 13 4 no 0.000 0 0 
       1  6 GLN QG 10 no  100.0 100.0 0.042 0.042 0.000 11 4 no 0.000 0 0 
       1  8 ASN QB  9 no  100.0  68.4 0.368 0.538 0.170 11 1 no 0.366 0 0 
       1  9 GLN QB 12 no  100.0 100.0 0.065 0.065 0.000  9 4 no 0.000 0 0 
       1  9 GLN QG 13 no  100.0   0.0 0.000 0.000 0.000  8 4 no 0.000 0 0 
       1 11 LEU QB  3 no  100.0  97.5 0.011 0.011 0.000 14 1 no 0.081 0 0 
       1 12 ILE QG  2 no  100.0  99.9 0.870 0.872 0.001 14 1 no 0.033 0 0 
       1 13 ARG QB  1 no  100.0   0.0 0.000 0.005 0.005 18 8 no 0.068 0 0 
       1 13 ARG QD  8 no  100.0   0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 
       1 13 ARG QG  4 no  100.0  29.5 0.010 0.035 0.025 14 8 no 0.094 0 0 
       1 15 LYS QB  7 no  100.0   0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 
       1 15 LYS QD 11 no  100.0   0.0 0.000 0.000 0.000 10 6 no 0.002 0 0 
       1 15 LYS QG 14 yes 100.0 100.0 0.173 0.173 0.000  7 5 no 0.000 0 0 
       1 16 SER QB 16 no  100.0   0.0 0.000 0.000 0.000  4 0 no 0.016 0 0 
       1 17 ASN QB 17 no  100.0 100.0 0.065 0.065 0.000  3 0 no 0.254 0 0 
    stop_

save_

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Contact the webmaster for help, if required. Monday, April 29, 2024 6:20:59 AM GMT (wattos1)

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	368549	1awy	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance