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
	595063	2muf	25209	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2muf


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           4
    _Stereo_assign_list.Swap_percentage      22.2
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  5.6
    _Stereo_assign_list.Model_count          1
    _Stereo_assign_list.Total_e_low_states   3.699
    _Stereo_assign_list.Total_e_high_states  18.995
    _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 ASP QB 14 no  100.0  10.9 0.005 0.042 0.038  4 0 no  0.194 0 0 
       1  3 VAL QG 13 no  100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1  4 ARG QB 12 no  100.0  75.3 0.104 0.138 0.034  4 0 no  0.180 0 0 
       1  5 TYR QB  4 no  100.0   0.0 0.000 0.076 0.076  8 0 no  0.188 0 0 
       1  6 ASN QB  5 no  100.0  48.8 1.178 2.414 1.237  8 2 no  0.049 0 0 
       1  6 ASN QD 16 yes 100.0  99.9 2.179 2.182 0.003  3 2 no  0.042 0 0 
       1  7 LYS QG 11 no  100.0  99.7 1.336 1.340 0.004  4 0 no  0.060 0 0 
       1  9 PHE QB  3 no  100.0  99.7 0.757 0.760 0.003  8 0 no  0.049 0 0 
       1 10 ILE QG 10 no  100.0  97.0 1.469 1.515 0.046  4 0 no  0.179 0 0 
       1 11 ASN QD 18 yes 100.0 100.0 1.267 1.267 0.000  2 0 no  0.005 0 0 
       1 12 ASN QD 17 yes 100.0  99.8 1.286 1.289 0.003  2 0 no  0.052 0 0 
       1 14 LEU QD  9 no  100.0   0.0 0.000 0.609 0.609  4 0 yes 0.619 0 1 
       1 15 LEU QD  8 no  100.0   0.0 0.000 0.221 0.221  4 0 no  0.470 0 0 
       1 16 ASN QB  1 no  100.0  40.5 0.892 2.202 1.311 10 2 no  0.127 0 0 
       1 16 ASN QD 15 yes 100.0  99.8 2.470 2.475 0.004  3 2 no  0.057 0 0 
       1 17 GLU QG  6 no  100.0  97.8 1.593 1.629 0.036  5 0 no  0.191 0 0 
       1 18 HIS QB  2 no  100.0  94.6 0.761 0.804 0.043  8 0 no  0.121 0 0 
       1 20 HIS QB  7 no  100.0   0.0 0.000 0.031 0.031  4 0 no  0.175 0 0 
    stop_

save_

Contact the webmaster for help, if required. Saturday, June 1, 2024 3:10:58 AM GMT (wattos1)