NMR Restraints Grid

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

image mrblock_id pdb_id cing stage program type subtype subsubtype
377637 1gcc cing 4-filtered-FRED Wattos check stereo assignment distance


data_1gcc


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        69
    _Stereo_assign_list.Swap_count           13
    _Stereo_assign_list.Swap_percentage      18.8
    _Stereo_assign_list.Deassign_count       2
    _Stereo_assign_list.Deassign_percentage  2.9
    _Stereo_assign_list.Model_count          1
    _Stereo_assign_list.Total_e_low_states   1.892
    _Stereo_assign_list.Total_e_high_states  36.772
    _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 DT  Q2' 41 no  100.0   0.0 0.000 0.000 0.000  7 0 no  0.000 0 0 
       1  1 DT  Q5' 69 no  100.0   0.0 0.000 0.000 0.000  1 0 no  0.000 0 0 
       1  2 DA  Q2' 16 no  100.0 100.0 0.050 0.050 0.000 12 0 no  0.225 0 0 
       1  2 DA  Q5' 49 no  100.0  89.9 0.687 0.764 0.077  5 0 no  0.278 0 0 
       1  3 DG  Q2' 35 no  100.0 100.0 0.031 0.031 0.000  9 1 no  0.140 0 0 
       1  4 DC  Q2' 39 no  100.0 100.0 0.006 0.006 0.000  8 1 no  0.066 0 0 
       1  4 DC  Q5' 64 no  100.0 100.0 1.701 1.701 0.000  4 1 no  0.000 0 0 
       1  5 DC  Q2' 34 no  100.0 100.0 0.039 0.039 0.000  9 1 no  0.199 0 0 
       1  5 DC  Q5' 63 no  100.0  99.8 1.167 1.170 0.003  4 1 no  0.053 0 0 
       1  6 DG  Q2' 46 yes 100.0 100.0 0.889 0.889 0.000  7 1 no  0.000 0 0 
       1  6 DG  Q5' 52 no  100.0 100.0 2.753 2.753 0.001  5 1 no  0.023 0 0 
       1  7 DC  Q2' 38 yes 100.0 100.0 0.497 0.497 0.000  8 1 no  0.000 0 0 
       1  7 DC  Q5' 62 no  100.0  93.6 0.837 0.895 0.057  4 1 no  0.239 0 0 
       1  8 DC  Q2' 33 no  100.0 100.0 0.046 0.046 0.000  9 1 no  0.214 0 0 
       1  8 DC  Q5' 61 no  100.0  91.8 1.504 1.638 0.134  4 1 no  0.366 0 0 
       1  9 DA  Q2' 32 yes 100.0 100.0 0.434 0.434 0.000  9 1 no  0.000 0 0 
       1  9 DA  Q5' 45 no  100.0 100.0 1.110 1.110 0.000  7 1 no  0.000 0 0 
       1 10 DG  Q2' 25 yes 100.0 100.0 0.971 0.971 0.000 10 0 no  0.000 0 0 
       1 10 DG  Q5' 51 no  100.0 100.0 0.404 0.404 0.000  5 1 no  0.000 0 0 
       1 11 DC  Q2' 55 no  100.0 100.0 0.052 0.052 0.000  4 0 no  0.229 0 0 
       1 11 DC  Q5' 54 no  100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       2  1 DG  Q2' 21 yes 100.0 100.0 0.149 0.149 0.000 11 1 no  0.000 0 0 
       2  2 DC  Q2' 14 yes 100.0 100.0 0.802 0.802 0.000 13 1 no  0.000 0 0 
       2  2 DC  Q5' 60 no  100.0 100.0 0.288 0.288 0.000  4 1 no  0.000 0 0 
       2  3 DT  Q2' 19 no  100.0 100.0 0.028 0.028 0.000 12 1 no  0.167 0 0 
       2  3 DT  Q5' 37 no  100.0  90.2 1.323 1.467 0.144  8 1 no  0.380 0 0 
       2  4 DG  Q2' 31 yes 100.0 100.0 0.210 0.210 0.000  9 1 no  0.000 0 0 
       2  4 DG  Q5' 59 no  100.0 100.0 0.215 0.215 0.000  4 1 no  0.000 0 0 
       2  5 DG  Q2' 30 yes 100.0 100.0 0.155 0.155 0.000  9 1 no  0.000 0 0 
       2  5 DG  Q5' 58 no  100.0 100.0 1.117 1.117 0.000  4 1 no  0.000 0 0 
       2  6 DC  Q2' 29 yes 100.0 100.0 0.903 0.903 0.000  9 1 no  0.000 0 0 
       2  6 DC  Q5' 57 no  100.0 100.0 0.090 0.090 0.000  4 1 no  0.000 0 0 
       2  7 DG  Q2' 28 yes 100.0 100.0 0.134 0.134 0.000  9 1 no  0.000 0 0 
       2  7 DG  Q5' 67 no  100.0 100.0 1.181 1.181 0.000  3 1 no  0.000 0 0 
       2  8 DG  Q2' 44 yes 100.0 100.0 0.723 0.723 0.000  7 1 no  0.000 0 0 
       2  8 DG  Q5' 50 no  100.0 100.0 0.605 0.605 0.000  5 1 no  0.000 0 0 
       2  9 DC  Q2' 18 yes 100.0 100.0 0.709 0.709 0.000 12 1 no  0.000 0 0 
       2  9 DC  Q5' 56 no  100.0 100.0 0.477 0.477 0.000  4 1 no  0.000 0 0 
       2 10 DT  Q2' 43 no  100.0 100.0 0.056 0.056 0.000  7 1 no  0.236 0 0 
       2 10 DT  Q5' 66 no  100.0 100.0 1.100 1.100 0.000  3 1 no  0.000 0 0 
       2 11 DA  Q2' 48 no  100.0 100.0 0.041 0.041 0.000  6 0 no  0.202 0 0 
       2 11 DA  Q5' 42 no  100.0  87.6 1.418 1.618 0.200  7 1 no  0.447 0 0 
       3  3 TYR QB   9 no  100.0 100.0 0.091 0.091 0.000 16 3 no  0.000 0 0 
       3  6 VAL QG   1 no  100.0 100.0 1.624 1.624 0.000 38 8 no  0.000 0 0 
       3  7 ARG QB  15 no  100.0  94.7 0.833 0.880 0.046 12 0 no  0.216 0 0 
       3 14 PHE QB   8 no  100.0 100.0 0.041 0.041 0.000 16 3 no  0.000 0 0 
       3 18 ILE QG  12 no  100.0 100.0 0.151 0.151 0.000 14 0 no  0.000 0 0 
       3 20 ASP QB  22 no  100.0   0.0 0.000 0.000 0.000 11 3 no  0.000 0 0 
       3 21 PRO QB  53 no  100.0  95.6 0.713 0.746 0.033  4 0 no  0.182 0 0 
       3 23 LYS QB  17 no  100.0  86.1 0.058 0.068 0.009 12 1 no  0.241 0 0 
       3 28 VAL QG   4 no  100.0 100.0 0.021 0.021 0.000 18 2 no  0.000 0 0 
       3 29 TRP QB  11 no  100.0 100.0 0.489 0.489 0.000 14 0 no  0.000 0 0 
       3 30 LEU QB  20 no  100.0   0.2 0.001 0.552 0.552 12 4 yes 0.743 0 1 
       3 30 LEU QD   3 no  100.0 100.0 0.875 0.875 0.000 24 6 no  0.000 0 0 
       3 31 GLY QA  68 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       3 33 PHE QB   7 no  100.0  67.2 0.267 0.398 0.130 16 0 no  0.361 0 0 
       3 37 GLU QB  24 no  100.0  60.6 0.692 1.143 0.450 10 0 yes 0.671 0 1 
       3 38 ASP QB  40 yes 100.0 100.0 0.256 0.256 0.000  7 0 no  0.000 0 0 
       3 41 LEU QB   6 no  100.0  98.0 2.364 2.412 0.048 16 0 no  0.216 0 0 
       3 43 TYR QB   5 no  100.0 100.0 0.002 0.002 0.000 18 4 no  0.000 0 0 
       3 44 ASP QB  26 no  100.0   0.0 0.000 0.000 0.000 10 1 no  0.000 0 0 
       3 48 PHE QB  13 no  100.0   0.0 0.000 0.000 0.000 14 4 no  0.000 0 0 
       3 56 LEU QB  36 no  100.0   0.0 0.000 0.000 0.000  8 0 no  0.000 0 0 
       3 57 LEU QD   2 no  100.0 100.0 0.137 0.137 0.000 28 6 no  0.000 0 0 
       3 58 ASN QB  10 no  100.0  92.4 0.067 0.072 0.005 15 0 no  0.269 0 0 
       3 59 PHE QB  23 no  100.0   0.0 0.000 0.000 0.000 10 0 no  0.000 0 0 
       3 60 PRO QB  65 no  100.0 100.0 0.836 0.836 0.000  3 1 no  0.000 0 0 
       3 60 PRO QD  27 no  100.0 100.0 0.457 0.457 0.000  9 0 no  0.000 0 0 
       3 63 VAL QG  47 no  100.0   0.0 0.000 0.000 0.000  6 0 no  0.000 0 0 
    stop_

save_



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