NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing in_recoord stage program type subtype subsubtype
372121 1d1n 4697 cing recoord 4-filtered-FRED Wattos check stereo assignment distance


data_1d1n


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        37
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      2.7
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  2.7
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   1.320
    _Stereo_assign_list.Total_e_high_states  77.925
    _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 GLU QB 25 no  100.0   0.0  0.000  0.107 0.107  6 0 no  0.708 0 1 
       1  5 VAL QG  3 no  100.0  98.9  3.998  4.041 0.043 19 1 no  0.245 0 0 
       1  8 GLN QB 24 no  100.0  99.4  0.786  0.791 0.005  6 0 no  0.164 0 0 
       1 10 GLU QB  8 no   70.0  56.8  0.032  0.056 0.024 15 0 no  0.243 0 0 
       1 11 VAL QG  2 no  100.0  97.0  0.197  0.203 0.006 19 0 no  0.084 0 0 
       1 12 ARG QB 15 no  100.0  35.1  0.016  0.046 0.030 10 0 no  0.200 0 0 
       1 12 ARG QG 37 no  100.0   0.0  0.000  0.000 0.000  1 0 no  0.000 0 0 
       1 13 GLN QB 23 no   95.0  78.0  0.070  0.089 0.020  6 0 no  0.352 0 0 
       1 15 PHE QB  7 yes 100.0  78.4  0.117  0.149 0.032 16 2 no  0.171 0 0 
       1 17 VAL QG 10 no  100.0 100.0  8.292  8.294 0.002 14 2 no  0.079 0 0 
       1 19 LYS QB 33 no    0.0   0.0  0.000  0.005 0.005  4 0 no  0.172 0 0 
       1 26 CYS QB 14 no  100.0  78.9  0.867  1.099 0.232 11 0 no  0.403 0 0 
       1 30 ASP QB 13 no  100.0  78.2  0.078  0.100 0.022 12 1 no  0.304 0 0 
       1 35 ARG QG 20 no  100.0  98.6  0.236  0.239 0.003  8 0 no  0.114 0 0 
       1 39 VAL QG  1 no  100.0  99.4  8.976  9.034 0.058 28 1 no  0.312 0 0 
       1 40 ARG QG 32 no  100.0 100.0  2.135  2.136 0.000  4 0 no  0.053 0 0 
       1 41 LEU QB 35 no   85.0  94.4  0.013  0.014 0.001  3 1 no  0.183 0 0 
       1 47 VAL QG 19 no  100.0 100.0  3.555  3.555 0.000  8 0 no  0.000 0 0 
       1 48 VAL QG  9 no  100.0  99.9  7.522  7.530 0.008 15 2 no  0.153 0 0 
       1 50 GLU QB 28 no  100.0  23.3  0.012  0.051 0.039  5 0 no  0.199 0 0 
       1 52 GLU QB  5 no  100.0  93.0  1.541  1.657 0.116 17 1 no  0.360 0 0 
       1 56 LEU QB 36 no   75.0  89.5  0.030  0.034 0.004  1 0 no  0.191 0 0 
       1 60 LYS QB 22 no   25.0   4.8  0.010  0.202 0.192  6 0 yes 1.049 2 2 
       1 63 VAL QG  4 no   90.0  99.4  1.069  1.076 0.007 18 0 no  0.091 0 0 
       1 64 ARG QG 18 no  100.0  99.4  2.865  2.882 0.017  8 0 no  0.295 0 0 
       1 66 VAL QG  6 no  100.0 100.0 18.754 18.758 0.004 17 3 no  0.090 0 0 
       1 70 TYR QB 16 no   60.0  68.4  0.024  0.034 0.011 10 3 no  0.137 0 0 
       1 71 GLU QB 27 no   70.0  54.1  0.015  0.027 0.013  5 0 no  0.153 0 0 
       1 74 LEU QB 21 no  100.0  98.0  2.832  2.890 0.058  7 0 no  0.313 0 0 
       1 79 PHE QB 17 no  100.0   0.0  0.000  0.015 0.015  8 0 no  0.134 0 0 
       1 80 ASN QB 34 no  100.0  94.7  0.027  0.028 0.001  3 0 no  0.178 0 0 
       1 81 ASP QB 12 no  100.0  97.6  4.083  4.182 0.099 12 1 no  0.493 0 0 
       1 83 LYS QB 31 no   95.0  21.3  0.012  0.055 0.043  4 0 no  0.409 0 0 
       1 87 VAL QG 11 no  100.0  99.8  7.942  7.958 0.015 13 0 no  0.171 0 0 
       1 93 MET QB 30 no  100.0  23.5  0.005  0.020 0.015  4 0 no  0.198 0 0 
       1 96 VAL QG 26 no  100.0  99.7  0.418  0.420 0.001  5 0 no  0.077 0 0 
       1 98 ARG QB 29 no   95.0  51.7  0.077  0.149 0.072  4 0 no  0.616 0 1 
    stop_

save_



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