NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
538253 |
2lg6   |
17798 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lg6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 34.0
_Stereo_assign_list.Deassign_count 52
_Stereo_assign_list.Deassign_percentage 98.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 4266.854
_Stereo_assign_list.Total_e_high_states 4573.057
_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 LEU QB 45 no 100.0 76.2 1.382 1.814 0.432 3 1 yes 1.304 10 16
1 1 LEU QD 31 no 40.0 2.5 2.530 99.581 97.052 12 6 yes 4.053 102 104
1 2 PHE QB 18 yes 100.0 6.6 6.180 92.967 86.787 17 4 yes 4.038 126 129
1 2 PHE QD 26 no 60.0 0.8 0.334 42.051 41.717 14 9 yes 5.666 42 82
1 2 PHE QE 34 yes 90.0 58.3 33.517 57.448 23.931 10 5 yes 4.653 60 87
1 3 CYS QB 19 no 90.0 10.1 10.680 106.030 95.350 17 8 yes 4.201 150 169
1 4 LYS QB 23 no 80.0 0.6 0.541 88.782 88.241 15 6 yes 3.609 113 120
1 4 LYS QD 53 no 70.0 1.3 0.352 27.048 26.696 1 1 yes 1.388 8 10
1 4 LYS QG 22 yes 100.0 3.6 3.802 106.977 103.174 16 4 yes 4.013 114 150
1 5 GLY QA 20 yes 100.0 9.8 11.791 120.230 108.439 17 12 yes 4.076 160 161
1 6 GLY QA 16 no 100.0 8.7 8.035 92.668 84.633 18 5 yes 3.999 149 166
1 7 SER QB 15 no 90.0 0.8 0.749 95.179 94.430 20 10 yes 3.996 141 175
1 8 CYS QB 12 no 80.0 5.1 7.974 157.029 149.056 23 8 yes 4.179 190 205
1 9 HIS QB 13 no 100.0 7.4 6.814 92.480 85.666 20 2 yes 3.522 150 169
1 10 PHE QB 21 no 100.0 5.4 6.124 112.536 106.412 16 2 yes 4.202 150 157
1 10 PHE QD 36 yes 80.0 4.9 1.954 40.223 38.268 10 7 yes 3.339 50 68
1 10 PHE QE 35 yes 100.0 40.8 11.498 28.198 16.700 10 6 yes 3.383 62 83
1 11 GLY QA 37 yes 100.0 12.1 4.464 36.934 32.469 9 4 yes 3.554 80 82
1 12 GLY QA 50 no 100.0 5.7 0.673 11.829 11.156 2 0 yes 3.341 10 10
1 13 CYS QB 28 no 100.0 50.3 8.755 17.410 8.655 12 3 yes 3.056 20 50
1 14 PRO QB 8 no 100.0 8.4 11.308 134.229 122.921 26 8 yes 3.732 180 208
1 14 PRO QD 7 no 100.0 3.1 6.049 192.481 186.432 29 14 yes 4.200 254 290
1 14 PRO QG 49 no 100.0 66.8 3.573 5.349 1.776 2 0 yes 1.705 6 19
1 16 HIS QB 10 no 100.0 10.4 13.581 131.167 117.586 25 6 yes 3.645 227 240
1 17 LEU QB 5 yes 100.0 1.9 4.435 228.892 224.457 35 15 yes 4.196 292 324
1 17 LEU QD 1 yes 100.0 6.6 23.664 358.808 335.144 75 22 yes 4.060 521 588
1 18 ILE QG 6 no 70.0 0.7 1.623 236.235 234.612 31 10 yes 4.322 251 297
1 19 LYS QB 14 yes 100.0 3.4 4.238 123.878 119.640 20 3 yes 3.768 150 171
1 19 LYS QD 48 no 100.0 58.4 2.003 3.429 1.426 2 0 yes 1.197 9 16
1 19 LYS QE 52 no 100.0 81.6 7.121 8.728 1.607 2 2 yes 1.610 20 20
1 19 LYS QG 46 no 100.0 35.3 2.355 6.677 4.322 3 2 yes 2.161 20 20
1 20 VAL QG 2 yes 100.0 6.7 15.862 238.025 222.163 50 12 yes 4.273 356 422
1 21 GLY QA 17 yes 100.0 5.0 3.996 80.706 76.710 18 8 yes 3.641 152 161
1 22 SER QB 24 no 80.0 11.8 7.166 60.970 53.804 14 2 yes 3.637 99 117
1 24 PHE QB 29 yes 100.0 3.6 3.438 95.524 92.086 12 4 yes 3.773 108 115
1 24 PHE QD 44 no 100.0 35.4 3.793 10.718 6.925 4 3 yes 2.887 25 32
1 25 GLY QA 30 no 60.0 0.7 0.305 46.170 45.865 12 6 yes 3.894 80 87
1 26 PHE QB 33 yes 80.0 1.2 0.972 82.847 81.875 11 7 yes 3.640 87 90
1 26 PHE QD 39 no 100.0 11.0 6.397 58.143 51.746 7 5 yes 4.221 70 70
1 26 PHE QE 32 yes 100.0 16.8 14.733 87.632 72.899 12 7 yes 3.966 80 100
1 27 ARG QB 47 no 100.0 94.4 3.858 4.087 0.228 2 0 no 0.711 0 4
1 27 ARG QD 43 no 70.0 16.5 0.292 1.773 1.481 4 2 yes 1.613 17 20
1 27 ARG QG 3 yes 100.0 0.8 1.595 209.883 208.288 41 17 yes 4.188 325 364
1 28 SER QB 42 no 50.0 4.9 0.194 3.952 3.758 4 2 yes 1.396 11 18
1 29 CYS QB 11 yes 100.0 4.8 5.457 112.713 107.256 24 7 yes 4.054 201 227
1 30 CYS QB 41 no 100.0 62.0 4.251 6.854 2.603 4 2 yes 3.295 20 25
1 32 TRP QB 9 no 100.0 1.7 3.438 202.640 199.202 26 9 yes 4.341 235 260
1 33 PRO QB 40 no 100.0 73.0 7.506 10.280 2.773 5 2 yes 1.659 20 30
1 33 PRO QD 4 yes 100.0 1.1 2.597 243.180 240.583 39 20 yes 4.197 351 374
1 33 PRO QG 38 no 70.0 7.3 0.330 4.490 4.160 8 1 yes 1.342 18 35
1 34 TRP QB 51 no 100.0 8.3 0.911 11.018 10.108 2 1 yes 3.226 10 20
1 35 ASN QB 27 no 70.0 5.6 4.502 80.408 75.905 13 5 yes 3.808 114 127
1 35 ASN QD 25 no 100.0 10.2 6.508 63.756 57.249 14 5 yes 3.791 103 114
stop_
save_
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