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
487377 2kp0 16540 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2kp0


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        42
    _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          25
    _Stereo_assign_list.Total_e_low_states   0.002
    _Stereo_assign_list.Total_e_high_states  6.974
    _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 CYS QB 22 no  76.0 100.0 0.589 0.589 0.000  7 2 no 0.019 0 0 
       1  4 ASP QB 27 no  72.0 100.0 0.294 0.294 0.000  6 0 no 0.019 0 0 
       1  5 ARG QD 37 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1  5 ARG QG 26 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.006 0 0 
       1  6 ASP QB 36 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.038 0 0 
       1  7 CYS QB  7 no  92.0 100.0 0.234 0.234 0.000 10 0 no 0.031 0 0 
       1  8 SER QB 33 no  36.0  99.9 0.161 0.161 0.000  5 0 no 0.029 0 0 
       1  9 LEU QB 20 no   8.0  97.4 0.001 0.001 0.000  7 0 no 0.016 0 0 
       1  9 LEU QD 32 no  24.0 100.0 0.051 0.051 0.000  5 0 no 0.000 0 0 
       1 10 ASP QB 19 no  40.0 100.0 0.042 0.042 0.000  7 0 no 0.000 0 0 
       1 11 CYS QB  9 no  84.0  99.7 0.181 0.182 0.001 10 2 no 0.069 0 0 
       1 12 ILE QG 12 no  92.0 100.0 0.172 0.172 0.000  8 0 no 0.000 0 0 
       1 13 MET QB 18 no   8.0 100.0 0.000 0.000 0.000  7 0 no 0.000 0 0 
       1 13 MET QG 42 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 14 LYS QB  4 no 100.0   0.0 0.000 0.000 0.000 14 3 no 0.023 0 0 
       1 14 LYS QD 34 no  36.0  99.8 0.023 0.023 0.000  5 2 no 0.020 0 0 
       1 14 LYS QG 28 no   4.0  92.4 0.000 0.000 0.000  6 1 no 0.014 0 0 
       1 15 GLY QA 38 no 100.0   0.0 0.000 0.000 0.000  3 0 no 0.000 0 0 
       1 16 TYR QB  5 no 100.0 100.0 0.002 0.002 0.000 14 4 no 0.080 0 0 
       1 17 ASN QB  6 no   4.0  95.0 0.001 0.001 0.000 13 0 no 0.027 0 0 
       1 18 PHE QB  8 no  92.0 100.0 0.980 0.980 0.000 10 2 no 0.031 0 0 
       1 19 GLY QA 25 no  12.0 100.0 0.109 0.109 0.000  6 0 no 0.001 0 0 
       1 20 LYS QB 24 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 20 LYS QG 11 no   4.0  99.9 0.000 0.000 0.000  8 0 no 0.002 0 0 
       1 21 CYS QB 17 no  84.0 100.0 0.707 0.707 0.000  7 0 no 0.027 0 0 
       1 22 VAL QG  3 no  72.0 100.0 0.367 0.367 0.000 14 3 no 0.025 0 0 
       1 23 ARG QB 21 no 100.0   0.0 0.000 0.000 0.000  7 1 no 0.000 0 0 
       1 23 ARG QD 39 no 100.0   0.0 0.000 0.000 0.000  3 1 no 0.000 0 0 
       1 23 ARG QG 35 no 100.0   0.0 0.000 0.000 0.000  4 0 no 0.000 0 0 
       1 24 GLY QA 29 no  96.0 100.0 0.982 0.982 0.000  6 2 no 0.018 0 0 
       1 25 SER QB 16 no  40.0 100.0 0.027 0.027 0.000  7 0 no 0.000 0 0 
       1 26 CYS QB 31 no   4.0  92.5 0.005 0.005 0.000  5 0 no 0.058 0 0 
       1 27 GLN QB 13 no 100.0  78.1 0.000 0.000 0.000  8 1 no 0.025 0 0 
       1 27 GLN QG 14 no   4.0  98.7 0.002 0.002 0.000  8 2 no 0.014 0 0 
       1 28 CYS QB  2 no 100.0  99.8 0.217 0.218 0.000 16 6 no 0.069 0 0 
       1 29 ARG QB  1 no 100.0 100.0 1.744 1.744 0.000 19 6 no 0.015 0 0 
       1 29 ARG QD 30 no 100.0   0.0 0.000 0.000 0.000  6 4 no 0.000 0 0 
       1 29 ARG QG 23 no 100.0   0.0 0.000 0.000 0.000  6 0 no 0.000 0 0 
       1 30 ARG QB 15 no  24.0 100.0 0.010 0.010 0.000  7 0 no 0.010 0 0 
       1 30 ARG QD 41 no 100.0   0.0 0.000 0.000 0.000  2 0 no 0.000 0 0 
       1 30 ARG QG 10 no  40.0 100.0 0.073 0.073 0.000  9 0 no 0.000 0 0 
       1 32 SER QB 40 no 100.0   0.0 0.000 0.000 0.000  2 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. Sunday, June 16, 2024 1:47:23 AM GMT (wattos1)