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 |
|
|
609394 |
2n85   |
25835 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n85
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 12.0
_Stereo_assign_list.Deassign_count 50
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 8149.308
_Stereo_assign_list.Total_e_high_states 9083.238
_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 LYS QB 32 no 55.0 0.9 1.958 218.456 216.498 13 3 yes 12.209 206 220
1 1 LYS QE 49 no 65.0 4.8 4.704 98.903 94.200 5 1 yes 8.079 97 100
1 2 PHE QB 17 no 60.0 1.8 3.456 188.494 185.037 25 6 yes 8.044 347 394
1 3 LYS QB 40 no 100.0 21.1 10.803 51.225 40.423 10 1 yes 4.445 148 161
1 3 LYS QG 21 no 90.0 8.8 20.688 235.666 214.977 21 5 yes 7.873 334 346
1 4 TRP QB 11 no 100.0 17.7 37.564 212.047 174.483 29 10 yes 8.921 340 396
1 5 GLY QA 23 no 100.0 5.9 3.498 59.560 56.062 19 8 yes 4.233 145 204
1 7 LEU QB 16 no 100.0 7.9 9.624 121.938 112.314 25 4 yes 7.291 257 311
1 9 SER QB 25 no 70.0 4.0 4.564 114.395 109.831 17 6 yes 5.334 210 245
1 12 LYS QB 34 no 100.0 42.7 11.206 26.244 15.037 13 6 yes 2.078 82 114
1 12 LYS QE 3 no 70.0 1.4 7.488 545.311 537.823 46 18 yes 7.162 750 785
1 12 LYS QG 19 yes 85.0 14.1 17.713 125.290 107.578 23 8 yes 4.539 289 343
1 13 LYS QB 26 no 95.0 47.1 38.809 82.419 43.610 14 2 yes 4.468 145 159
1 14 LEU QB 43 no 100.0 70.3 12.509 17.794 5.285 8 1 yes 1.558 41 60
1 14 LEU QD 46 no 100.0 84.5 18.064 21.367 3.303 7 0 yes 2.311 22 30
1 15 TYR QB 13 no 100.0 21.7 32.386 149.213 116.827 28 9 yes 4.779 278 324
1 16 LYS QB 36 no 100.0 38.6 34.406 89.199 54.794 12 4 yes 5.547 107 116
1 17 LYS QB 48 no 60.0 0.8 0.090 11.641 11.551 6 3 yes 3.390 35 45
1 18 GLY QA 14 no 100.0 8.9 39.026 436.490 397.464 28 10 yes 15.621 357 431
1 19 LYS QB 41 no 100.0 21.6 4.117 19.098 14.981 10 2 yes 2.976 74 115
1 19 LYS QG 22 no 95.0 12.1 14.696 121.541 106.845 19 2 yes 4.692 263 287
1 20 LYS QB 44 yes 80.0 7.0 5.804 83.046 77.243 8 2 yes 10.728 119 120
1 21 LEU QB 30 no 80.0 10.1 32.871 325.876 293.005 14 8 yes 10.908 189 208
1 21 LEU QD 6 no 45.0 0.1 0.397 558.863 558.466 35 13 yes 10.909 598 633
1 22 SER QB 9 no 70.0 2.8 15.939 561.900 545.961 32 13 yes 11.212 536 583
1 23 LYS QB 35 no 65.0 0.4 0.335 89.173 88.837 12 4 yes 6.024 127 138
1 23 LYS QD 50 no 0.0 0.0 0.000 8.948 8.948 2 0 yes 3.546 34 38
1 23 LYS QG 45 no 55.0 0.7 0.543 76.604 76.061 8 3 yes 6.071 101 114
1 24 ASN QB 12 yes 80.0 6.3 12.079 191.404 179.325 28 4 yes 7.087 348 377
1 24 ASN QD 33 no 95.0 17.7 20.592 116.104 95.513 13 5 yes 6.084 174 196
1 25 LYS QB 38 no 70.0 5.7 5.718 100.312 94.594 11 4 yes 7.927 178 194
1 26 ASN QB 10 yes 75.0 10.8 35.224 324.656 289.432 30 14 yes 9.694 406 456
1 26 ASN QD 18 no 100.0 14.8 79.296 537.481 458.186 24 12 yes 11.320 388 419
1 27 PHE QB 1 no 70.0 11.3 72.181 637.274 565.094 54 21 yes 9.917 786 851
1 28 LYS QB 31 no 90.0 9.7 6.527 67.286 60.759 13 3 yes 5.694 175 197
1 29 LYS QB 29 no 100.0 14.7 10.185 69.137 58.952 14 8 yes 3.913 155 198
1 31 LEU QB 47 no 100.0 32.1 8.866 27.627 18.760 7 1 yes 5.738 77 106
1 31 LEU QD 20 no 95.0 35.0 27.671 79.064 51.393 21 2 yes 4.196 213 287
1 32 LYS QB 37 no 100.0 49.1 24.099 49.123 25.024 11 4 yes 3.558 86 141
1 33 PHE QB 5 no 100.0 6.2 11.494 186.790 175.296 35 11 yes 5.061 434 489
1 35 LYS QB 27 no 95.0 38.2 25.367 66.441 41.074 14 4 yes 4.082 160 195
1 36 GLN QB 7 no 100.0 39.7 69.072 173.987 104.915 33 13 yes 5.355 379 463
1 36 GLN QE 24 yes 95.0 8.2 11.858 144.118 132.260 18 12 yes 5.147 172 248
1 36 GLN QG 2 no 85.0 0.9 4.218 473.672 469.454 50 17 yes 6.434 831 854
1 37 LEU QB 39 no 100.0 25.2 24.937 99.103 74.166 11 5 yes 4.240 133 155
1 37 LEU QD 4 no 55.0 3.7 10.278 276.228 265.949 39 21 yes 6.440 601 656
1 40 ASN QB 15 no 35.0 0.2 0.379 187.539 187.160 28 11 yes 6.382 435 471
1 40 ASN QD 8 no 95.0 18.5 67.867 367.610 299.743 33 19 yes 7.006 542 598
1 41 LEU QB 42 no 90.0 18.9 19.232 101.702 82.469 10 6 yes 4.696 156 172
1 41 LEU QD 28 yes 85.0 2.3 3.534 155.877 152.344 14 7 yes 5.248 244 254
stop_
save_
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