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
447949 2leu 4507 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2leu


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        27
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      3.7
    _Stereo_assign_list.Deassign_count       0
    _Stereo_assign_list.Deassign_percentage  0.0
    _Stereo_assign_list.Model_count          18
    _Stereo_assign_list.Total_e_low_states   0.052
    _Stereo_assign_list.Total_e_high_states  2.769
    _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  1 LYS QG 18 no  100.0   0.0 0.000 0.000 0.000  5 0 no 0.025 0 0 
       1  3 TYR QB  4 no  100.0   0.0 0.000 0.000 0.000 13 0 no 0.019 0 0 
       1  4 GLY QA 17 no   11.1  21.5 0.004 0.020 0.015  6 1 no 0.501 0 1 
       1  5 ASN QB 11 no  100.0   0.0 0.000 0.000 0.000  8 4 no 0.000 0 0 
       1  5 ASN QD 21 no  100.0 100.0 0.040 0.040 0.000  5 4 no 0.479 0 0 
       1  6 GLY QA 16 no   11.1   4.2 0.001 0.015 0.014  6 1 no 0.501 0 1 
       1 12 SER QB 15 no  100.0   0.0 0.000 0.001 0.001  6 0 no 0.085 0 0 
       1 13 GLY QA 24 no  100.0   0.0 0.000 0.004 0.004  4 0 no 0.180 0 0 
       1 15 SER QB 14 no  100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 16 VAL QG  1 yes 100.0 100.0 1.178 1.178 0.000 18 0 no 0.000 0 0 
       1 17 ASN QB  2 no  100.0   0.0 0.000 0.000 0.000 17 4 no 0.006 0 0 
       1 17 ASN QD 20 no  100.0   0.0 0.000 0.000 0.000  5 4 no 0.000 0 0 
       1 18 TRP QB  6 no  100.0   0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 
       1 25 GLY QA  7 no  100.0 100.0 1.488 1.488 0.000 10 3 no 0.055 0 0 
       1 26 VAL QG  3 no  100.0 100.0 0.000 0.000 0.000 15 1 no 0.062 0 0 
       1 27 HIS QB 10 no   44.4  46.6 0.004 0.009 0.005  8 2 no 0.137 0 0 
       1 28 ARG QG 19 no  100.0   0.0 0.000 0.000 0.000  5 2 no 0.000 0 0 
       1 29 LEU QB 12 no  100.0   0.0 0.000 0.001 0.001  7 0 no 0.147 0 0 
       1 31 ASN QB  5 no  100.0  76.9 0.001 0.001 0.000 13 5 no 0.121 0 0 
       1 31 ASN QD 26 no  100.0   0.0 0.000 0.000 0.000  4 4 no 0.000 0 0 
       1 32 GLY QA 27 no  100.0   0.0 0.000 0.000 0.000  3 1 no 0.000 0 0 
       1 33 GLY QA 23 no  100.0   0.0 0.000 0.005 0.005  4 0 no 0.128 0 0 
       1 34 ASN QB  8 no    0.0   0.0 0.000 0.003 0.003 10 4 no 0.099 0 0 
       1 34 ASN QD 25 no  100.0   0.0 0.000 0.000 0.000  4 4 no 0.000 0 0 
       1 35 GLY QA 22 no  100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 36 PHE QB  9 no  100.0   0.0 0.000 0.004 0.004  8 0 no 0.222 0 0 
       1 37 TRP QB 13 no  100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
    stop_

save_



Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Saturday, June 15, 2024 9:45:37 PM GMT (wattos1)