NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing in_dress stage program type subtype subsubtype
372559 1dcz 4666 cing dress 4-filtered-FRED Wattos check stereo assignment distance


data_1dcz


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        34
    _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          1
    _Stereo_assign_list.Total_e_low_states   0.001
    _Stereo_assign_list.Total_e_high_states  10.255
    _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 10 GLU QB  9 no 100.0 100.0 2.244 2.245 0.000 18 0 no 0.019 0 0 
       1 12 PRO QB 15 no 100.0  99.7 0.019 0.019 0.000 13 2 no 0.007 0 0 
       1 12 PRO QD 32 no 100.0   0.0 0.000 0.000 0.000  6 2 no 0.000 0 0 
       1 14 PRO QB 24 no 100.0   0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 
       1 14 PRO QD  8 no 100.0   0.0 0.000 0.000 0.000 19 6 no 0.000 0 0 
       1 14 PRO QG 16 no 100.0 100.0 0.019 0.019 0.000 13 4 no 0.000 0 0 
       1 15 LEU QB 22 no 100.0 100.0 0.014 0.014 0.000 10 0 no 0.000 0 0 
       1 19 VAL QG  3 no 100.0 100.0 0.014 0.014 0.000 32 2 no 0.000 0 0 
       1 23 LEU QB 19 no 100.0 100.0 1.240 1.240 0.000 11 2 no 0.000 0 0 
       1 24 VAL QG  6 no 100.0 100.0 0.265 0.265 0.000 25 8 no 0.000 0 0 
       1 28 ASP QB 12 no 100.0 100.0 0.278 0.278 0.000 17 4 no 0.000 0 0 
       1 30 VAL QG  2 no 100.0 100.0 0.018 0.018 0.000 34 4 no 0.000 0 0 
       1 31 LYS QB 27 no 100.0 100.0 0.003 0.003 0.000  8 0 no 0.000 0 0 
       1 34 GLN QB 14 no 100.0 100.0 0.118 0.118 0.000 13 1 no 0.000 0 0 
       1 34 GLN QE 29 no 100.0   0.0 0.000 0.000 0.000  8 4 no 0.000 0 0 
       1 36 VAL QG  4 no 100.0 100.0 0.561 0.561 0.000 28 5 no 0.000 0 0 
       1 37 LEU QB 10 no 100.0 100.0 0.327 0.327 0.000 18 5 no 0.000 0 0 
       1 37 LEU QD 18 no 100.0   0.0 0.000 0.000 0.000 12 3 no 0.000 0 0 
       1 45 GLU QB 30 no 100.0   0.0 0.000 0.000 0.000  7 0 no 0.000 0 0 
       1 49 ASN QD 33 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 51 PRO QB 31 no 100.0   0.0 0.000 0.000 0.000  7 1 no 0.000 0 0 
       1 51 PRO QD 11 no 100.0   0.0 0.000 0.000 0.000 17 4 no 0.000 0 0 
       1 51 PRO QG 23 no 100.0   0.0 0.000 0.000 0.000 10 3 no 0.000 0 0 
       1 53 ASP QB 26 no 100.0 100.0 0.289 0.289 0.000  9 0 no 0.008 0 0 
       1 56 VAL QG  1 no 100.0 100.0 0.684 0.684 0.000 44 4 no 0.000 0 0 
       1 57 GLU QB 25 no 100.0 100.0 1.742 1.742 0.000  9 0 no 0.000 0 0 
       1 60 LEU QB 13 no 100.0 100.0 0.567 0.567 0.000 14 2 no 0.000 0 0 
       1 61 VAL QG  7 no 100.0 100.0 0.182 0.182 0.000 23 6 no 0.000 0 0 
       1 67 VAL QG  5 no 100.0 100.0 0.895 0.895 0.000 26 3 no 0.000 0 0 
       1 68 GLN QB 21 no 100.0 100.0 0.776 0.776 0.000 10 0 no 0.000 0 0 
       1 68 GLN QE 34 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 71 GLN QB 20 no 100.0   0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 
       1 71 GLN QE 28 no 100.0 100.0 0.000 0.000 0.000  8 4 no 0.000 0 0 
       1 73 LEU QB 17 no 100.0 100.0 0.003 0.003 0.000 12 1 no 0.000 0 0 
    stop_

save_



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Contact the webmaster for help, if required. Tuesday, July 5, 2022 12:08:43 PM GMT (wattos1)