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

469049 1ad7 cing 4-filtered-FRED Wattos check stereo assignment distance

data_1ad7


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        17
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      23.5
    _Stereo_assign_list.Deassign_count       6
    _Stereo_assign_list.Deassign_percentage  35.3
    _Stereo_assign_list.Model_count          1
    _Stereo_assign_list.Total_e_low_states   53.649
    _Stereo_assign_list.Total_e_high_states  63.050
    _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  100.0 100.0 0.000  0.000  0.000  4  0 no  0.005 0 0 
       1  5 LEU QB  8 yes 100.0  10.5 0.358  3.407  3.049  9  0 yes 1.633 1 1 
       1  6 GLN QB 11 no  100.0   0.0 0.000  0.176  0.176  8  2 no  0.371 0 0 
       1  6 GLN QG 10 yes 100.0  98.7 0.113  0.114  0.001  8  2 no  0.038 0 0 
       1  8 ASN QB  9 yes 100.0  63.8 0.705  1.105  0.400  9  3 no  0.422 0 0 
       1  8 ASN QD 17 no  100.0  94.3 0.797  0.846  0.048  3  3 no  0.220 0 0 
       1  9 GLN QB 13 no  100.0   0.0 0.000  0.000  0.000  6  2 no  0.000 0 0 
       1  9 GLN QG 12 no  100.0   0.0 0.000  0.000  0.000  6  2 no  0.000 0 0 
       1 11 LEU QB  7 no  100.0   0.0 0.000  0.000  0.000  9  0 no  0.000 0 0 
       1 12 ILE QG  4 yes 100.0  71.4 3.607  5.048  1.441 10  0 yes 1.027 1 1 
       1 13 ARG QB  1 no  100.0   0.0 0.003 12.953 12.950 16  8 yes 2.835 2 2 
       1 13 ARG QD  3 no  100.0  10.1 3.543 35.149 31.607 13 10 yes 4.186 2 3 
       1 13 ARG QG  2 no  100.0  98.6 0.256  0.260  0.004 15 10 no  0.182 0 0 
       1 15 LYS QB  5 no  100.0   0.0 0.000  1.908  1.908 10  4 yes 1.086 1 2 
       1 15 LYS QD  6 no  100.0   0.0 0.000  2.065  2.065 10  6 yes 1.422 1 1 
       1 15 LYS QG 16 no  100.0 100.0 0.019  0.019  0.000  3  2 no  0.000 0 0 
       1 16 SER QB 14 no  100.0   0.0 0.000  0.000  0.000  4  0 no  0.000 0 0 
    stop_

save_

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Contact the webmaster for help, if required. Friday, April 19, 2024 12:06:23 AM GMT (wattos1)

image	mrblock_id	pdb_id	cing	stage	program	type	subtype	subsubtype
	469049	1ad7	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance