NMR Restraints Grid

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

image mrblock_id pdb_id cing in_recoord stage program type subtype subsubtype
468455 1a24 cing recoord 4-filtered-FRED Wattos check stereo assignment distance


data_1a24


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        58
    _Stereo_assign_list.Swap_count           7
    _Stereo_assign_list.Swap_percentage      12.1
    _Stereo_assign_list.Deassign_count       14
    _Stereo_assign_list.Deassign_percentage  24.1
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   21.060
    _Stereo_assign_list.Total_e_high_states  35.333
    _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 TYR QB 30 no   60.0  11.6 0.024 0.202 0.179  4 0 no  0.927  0   5 
       1   7 LYS QB 50 no  100.0  99.7 0.774 0.776 0.002  2 0 no  0.104  0   0 
       1   8 GLN QB 58 yes  80.0  59.5 0.335 0.563 0.228  1 0 yes 1.196  1   5 
       1   9 TYR QB 49 no  100.0 100.0 0.251 0.251 0.000  2 0 no  0.000  0   0 
       1  15 PRO QD 48 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000  0   0 
       1  16 VAL QG 57 no  100.0   0.0 0.000 0.000 0.000  1 0 no  0.000  0   0 
       1  21 GLN QB 22 no  100.0   0.0 0.000 0.001 0.001  6 0 no  0.123  0   0 
       1  22 VAL QG 16 no   65.0  99.8 0.072 0.072 0.000  7 0 no  0.037  0   0 
       1  23 LEU QB 56 no  100.0 100.0 0.002 0.002 0.000  1 0 no  0.103  0   0 
       1  23 LEU QD  3 no   95.0  35.6 0.756 2.125 1.368 24 2 yes 0.776  0  53 
       1  25 PHE QB 31 no   15.0   2.7 0.006 0.240 0.234  4 3 yes 1.139  5  19 
       1  26 PHE QB 47 no   90.0  90.4 0.016 0.017 0.002  2 0 no  0.069  0   0 
       1  29 PHE QB 14 no   55.0  27.0 0.090 0.332 0.242  9 5 no  0.823  0   6 
       1  39 VAL QG 21 no  100.0  25.4 0.056 0.222 0.166  6 0 no  0.749  0   7 
       1  51 PRO QB 33 no  100.0 100.0 0.011 0.011 0.000  3 0 no  0.182  0   0 
       1  52 GLU QB 46 no  100.0 100.0 0.002 0.002 0.000  2 0 no  0.102  0   0 
       1  58 LYS QB 27 no   60.0  35.4 0.093 0.262 0.169  5 0 yes 0.908  0  10 
       1  58 LYS QG 45 no    5.0  74.8 0.002 0.003 0.001  2 0 no  0.068  0   0 
       1  59 TYR QB 35 no  100.0   0.0 0.000 0.324 0.324  3 3 yes 0.747  0  16 
       1  60 HIS QB 55 no  100.0   0.0 0.000 0.000 0.000  1 0 no  0.000  0   0 
       1  61 VAL QG  7 no  100.0  34.4 1.845 5.360 3.515 17 4 yes 1.695 20  67 
       1  64 MET QB 26 no   55.0  94.5 0.081 0.086 0.005  6 4 no  0.166  0   0 
       1  68 LEU QB 44 no   50.0  72.5 0.007 0.010 0.003  2 0 no  0.159  0   0 
       1  78 VAL QG  8 yes  80.0   3.6 0.166 4.638 4.472 14 0 yes 1.778 34 100 
       1  82 LEU QD 43 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000  0   0 
       1  84 VAL QG 13 no   15.0   2.5 0.002 0.069 0.067  9 0 no  0.428  0   0 
       1  86 ASP QB 42 no   95.0  93.1 0.049 0.053 0.004  2 0 no  0.079  0   0 
       1  88 VAL QG  2 no   75.0   9.2 0.278 3.014 2.736 26 1 yes 1.034  4  76 
       1  90 VAL QG 11 no  100.0   2.0 0.003 0.160 0.157 11 0 no  0.502  0   2 
       1  91 PRO QB 24 no  100.0  85.3 0.536 0.629 0.092  6 3 yes 0.681  0  15 
       1  93 PHE QB 54 no   75.0  99.7 0.268 0.268 0.001  1 0 no  0.106  0   0 
       1  96 VAL QG  4 no  100.0  50.4 1.646 3.265 1.618 21 1 yes 1.022  1  55 
       1  98 LYS QB 41 no    0.0   0.0 0.000 0.008 0.008  2 0 no  0.151  0   0 
       1 103 ARG QD 53 no   35.0 100.0 0.026 0.026 0.000  1 0 no  0.000  0   0 
       1 104 SER QB 40 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000  0   0 
       1 111 VAL QG 10 yes  95.0  60.8 1.078 1.773 0.695 12 4 yes 1.101  3  22 
       1 129 PHE QB 34 no  100.0   0.0 0.000 0.000 0.000  3 2 no  0.000  0   0 
       1 130 VAL QG 17 no   20.0 100.0 0.003 0.003 0.000  7 2 no  0.000  0   0 
       1 134 LEU QB 20 no    0.0   0.0 0.000 0.193 0.193  6 0 no  0.789  0   6 
       1 135 VAL QG 19 yes 100.0  95.4 0.242 0.253 0.012  6 0 no  0.230  0   0 
       1 137 GLN QB 39 no   90.0  99.9 0.051 0.051 0.000  2 0 no  0.028  0   0 
       1 145 VAL QG  1 no   85.0  31.7 0.389 1.229 0.839 26 1 no  0.964  0  22 
       1 147 LEU QD  5 no   80.0  22.4 0.389 1.738 1.349 21 6 yes 1.035  1  47 
       1 150 VAL QG  6 no  100.0  77.7 1.424 1.833 0.409 17 3 no  0.773  0   7 
       1 153 MET QB 25 yes 100.0  68.4 0.488 0.713 0.225  6 4 no  0.190  0   0 
       1 155 VAL QG  9 yes 100.0  56.8 0.794 1.398 0.604 13 0 yes 0.961  0  19 
       1 156 ASN QB 52 no  100.0   0.0 0.000 0.000 0.000  1 0 no  0.000  0   0 
       1 159 TYR QB 18 no  100.0  10.7 0.045 0.419 0.374  7 4 no  0.828  0   8 
       1 161 LEU QD 32 yes 100.0  96.6 0.215 0.223 0.007  4 4 no  0.190  0   0 
       1 163 PRO QB 51 no  100.0 100.0 0.000 0.000 0.000  1 0 no  0.001  0   0 
       1 167 ASP QB 38 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000  0   0 
       1 171 MET QB 37 no  100.0   0.0 0.000 0.000 0.000  2 0 no  0.000  0   0 
       1 172 ASP QB 28 no  100.0   0.0 0.000 0.004 0.004  5 1 no  0.231  0   0 
       1 173 VAL QG 23 no    5.0 100.0 0.000 0.000 0.000  6 1 no  0.000  0   0 
       1 175 VAL QG 12 no   35.0   9.6 0.033 0.345 0.312 10 0 yes 1.005  1   9 
       1 182 VAL QG 15 no  100.0  97.9 1.597 1.630 0.034  7 0 no  0.545  0   1 
       1 184 TYR QB 36 no  100.0  99.6 0.006 0.006 0.000  2 0 no  0.119  0   0 
       1 185 LEU QD 29 no   60.0  22.8 0.121 0.531 0.410  5 4 no  0.828  0   9 
    stop_

save_



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