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
582897 2mqu 25050 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2mqu


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        36
    _Stereo_assign_list.Swap_count           11
    _Stereo_assign_list.Swap_percentage      30.6
    _Stereo_assign_list.Deassign_count       13
    _Stereo_assign_list.Deassign_percentage  36.1
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   118.190
    _Stereo_assign_list.Total_e_high_states  196.833
    _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  3 ILE QG 35 yes 100.0  49.2 12.620 25.659 13.039 2 0 yes 2.669 40 40 
       1  5 LYS QD 36 no   60.0  11.2  1.747 15.588 13.842 1 0 yes 5.688 20 20 
       1  6 ASN QB 21 no   95.0  97.6  0.011  0.012  0.000 4 3 no  0.185  0  0 
       1  6 ASN QD 28 no  100.0  97.2  0.404  0.416  0.012 3 3 no  0.185  0  0 
       1  7 LYS QB  7 no  100.0 100.0  2.160  2.160  0.000 5 0 no  0.026  0  0 
       1  7 LYS QG 34 no  100.0   0.0  0.000  0.000  0.000 2 0 no  0.000  0  0 
       1  8 GLU QB 18 yes 100.0  99.1  0.106  0.107  0.001 4 0 no  0.040  0  0 
       1  8 GLU QG 25 yes 100.0  38.2  8.205 21.491 13.286 3 0 yes 3.476 40 40 
       1 11 TRP QB  1 no  100.0  99.3  1.081  1.089  0.008 7 0 no  0.101  0  0 
       1 12 PHE QB 17 no  100.0 100.0  0.038  0.038  0.000 4 0 no  0.000  0  0 
       1 13 SER QB  6 yes  75.0   0.5  0.112 21.310 21.197 5 0 yes 3.594 60 75 
       1 14 GLY QA 24 no  100.0  35.5  3.045  8.588  5.543 3 0 yes 2.355 20 20 
       1 15 GLU QB 16 no  100.0  95.1  0.818  0.861  0.042 4 0 no  0.186  0  0 
       1 15 GLU QG 33 no  100.0  84.3  0.026  0.031  0.005 2 0 no  0.271  0  0 
       1 16 TRP QB  4 no  100.0  98.6  0.603  0.611  0.008 6 0 no  0.132  0  0 
       1 17 CYS QB  3 yes 100.0  40.8  4.759 11.671  6.912 6 0 yes 2.632 20 40 
       1 18 CYS QB  5 no  100.0 100.0  0.653  0.653  0.000 5 0 no  0.000  0  0 
       1 19 GLY QA 32 no  100.0 100.0  0.580  0.580  0.000 2 0 no  0.000  0  0 
       1 21 LEU QB  8 yes 100.0  98.9  2.504  2.533  0.028 5 1 no  0.197  0  0 
       1 21 LEU QD  2 no  100.0  99.9  8.168  8.177  0.009 6 0 no  0.112  0  0 
       1 22 SER QB 15 yes  95.0  86.0  0.194  0.226  0.032 4 0 no  0.319  0  0 
       1 24 LYS QB 14 yes 100.0  36.2  4.343 11.993  7.650 4 0 yes 2.913 20 41 
       1 26 SER QB 13 no  100.0  94.1  0.483  0.513  0.030 4 0 no  0.188  0  0 
       1 27 ILE QG 12 yes 100.0  63.5  8.034 12.656  4.621 4 0 yes 2.182 20 20 
       1 28 LYS QD 23 no   65.0  18.6  3.377 18.137 14.760 3 0 yes 4.919 32 35 
       1 28 LYS QG 31 no   80.0  33.2  4.884 14.720  9.836 2 0 yes 4.487 20 20 
       1 29 ARG QB 26 no  100.0  99.7  0.538  0.540  0.002 3 1 no  0.081  0  0 
       1 29 ARG QG 20 no  100.0  99.9  0.218  0.219  0.000 4 1 no  0.045  0  0 
       1 30 ASN QB  9 no  100.0  90.3  0.141  0.156  0.015 5 3 no  0.166  0  0 
       1 30 ASN QD 27 no  100.0  94.8  0.246  0.260  0.014 3 3 no  0.166  0  0 
       1 31 LEU QB 22 no  100.0  93.7  0.492  0.525  0.033 3 0 no  0.166  0  0 
       1 31 LEU QD 11 yes 100.0  44.8  4.247  9.483  5.236 4 0 yes 2.399 20 20 
       1 32 LYS QB 10 yes 100.0  32.3  0.698  2.162  1.463 4 0 yes 1.283 20 20 
       1 32 LYS QD 30 no   55.0  23.7  0.175  0.738  0.563 2 0 yes 1.208  9  9 
       1 32 LYS QG 29 no   45.0  98.0  0.030  0.031  0.001 2 0 no  0.050  0  0 
       1 34 CYS QB 19 no  100.0 100.0  2.904  2.904  0.000 4 1 no  0.009  0  0 
    stop_

save_



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