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 |
|
|
552634 |
2ksy   |
16678 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ksy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 166
_Stereo_assign_list.Swap_count 52
_Stereo_assign_list.Swap_percentage 31.3
_Stereo_assign_list.Deassign_count 163
_Stereo_assign_list.Deassign_percentage 98.2
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 1855.801
_Stereo_assign_list.Total_e_high_states 2194.971
_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 2 VAL QG 160 no 60.0 5.0 0.046 0.918 0.872 6 4 yes 1.273 8 39
1 3 GLY QA 79 no 83.3 4.4 0.527 12.027 11.501 32 19 yes 1.941 140 313
1 4 LEU QB 60 no 53.3 1.2 0.210 17.440 17.230 40 29 yes 1.694 176 398
1 4 LEU QD 8 no 66.7 3.5 1.120 31.587 30.467 63 24 yes 2.997 346 656
1 7 LEU QB 68 no 66.7 0.7 0.114 16.289 16.174 37 31 yes 2.156 233 328
1 7 LEU QD 91 no 93.3 24.6 1.789 7.273 5.484 30 27 yes 1.906 72 273
1 9 TRP QB 78 no 100.0 7.0 0.899 12.814 11.915 32 14 yes 1.398 175 365
1 10 LEU QB 50 yes 100.0 5.3 0.911 17.346 16.435 42 34 yes 1.705 158 301
1 10 LEU QD 116 no 100.0 58.5 2.201 3.759 1.558 24 18 yes 0.771 0 77
1 13 ILE QG 66 no 100.0 14.3 2.921 20.440 17.518 37 26 yes 2.058 113 288
1 16 LEU QB 23 no 96.7 23.6 5.488 23.240 17.752 52 40 yes 2.085 187 478
1 16 LEU QD 151 no 33.3 5.6 0.239 4.257 4.018 10 6 yes 1.996 42 96
1 17 VAL QG 16 yes 96.7 24.0 2.436 10.134 7.699 55 36 yes 1.411 25 305
1 20 LEU QB 53 no 100.0 18.6 2.823 15.215 12.392 41 26 yes 1.828 101 246
1 20 LEU QD 156 no 96.7 91.6 1.827 1.995 0.168 8 4 no 0.896 0 2
1 22 PHE QB 73 yes 100.0 6.9 1.203 17.427 16.224 34 24 yes 1.707 211 346
1 24 TRP QB 26 no 100.0 9.7 2.340 24.117 21.777 49 24 yes 2.691 155 501
1 26 GLY QA 142 yes 96.7 7.7 0.216 2.804 2.588 14 11 yes 0.996 0 37
1 27 ARG QB 45 yes 93.3 11.3 1.183 10.473 9.290 43 30 yes 1.759 94 140
1 27 ARG QD 159 no 56.7 3.4 0.051 1.490 1.439 7 7 yes 0.735 0 54
1 27 ARG QG 67 no 53.3 18.3 3.045 16.681 13.636 37 31 yes 2.229 63 313
1 28 ASP QB 33 yes 93.3 21.4 2.562 11.987 9.425 47 15 yes 1.934 85 230
1 30 GLY QA 166 yes 86.7 47.4 0.211 0.444 0.233 2 0 yes 1.236 2 3
1 33 GLU QB 82 no 93.3 3.5 0.380 10.859 10.479 32 24 yes 1.687 78 210
1 36 TYR QB 110 yes 100.0 14.0 2.299 16.404 14.105 25 7 yes 1.871 154 249
1 37 TYR QB 129 no 100.0 6.9 0.297 4.321 4.023 18 10 yes 0.940 0 158
1 38 VAL QG 44 yes 76.7 9.0 0.953 10.634 9.681 43 29 yes 1.664 102 418
1 40 LEU QB 83 no 96.7 14.3 3.353 23.520 20.168 32 26 yes 2.022 287 374
1 40 LEU QD 17 yes 96.7 15.2 6.085 39.901 33.816 54 19 yes 2.829 337 608
1 41 VAL QG 1 no 96.7 8.5 2.154 25.302 23.148 76 46 yes 1.697 158 818
1 42 GLY QA 144 yes 100.0 3.3 0.101 3.084 2.983 12 7 yes 1.666 30 113
1 45 GLY QA 107 no 100.0 6.9 0.776 11.281 10.505 26 12 yes 2.051 115 180
1 46 ILE QG 58 no 100.0 10.3 3.565 34.741 31.176 40 25 yes 2.744 226 505
1 49 VAL QG 52 no 96.7 57.9 11.826 20.418 8.592 41 26 yes 2.023 29 184
1 51 TYR QB 89 no 100.0 24.7 5.972 24.203 18.230 30 7 yes 2.269 216 336
1 53 VAL QG 32 yes 96.7 8.2 0.884 10.772 9.888 48 41 yes 1.434 56 306
1 56 LEU QB 40 yes 80.0 3.7 0.884 23.766 22.883 45 30 yes 1.880 301 537
1 56 LEU QD 30 yes 100.0 27.2 3.201 11.771 8.570 48 28 yes 2.073 39 287
1 58 VAL QG 112 no 53.3 11.8 0.243 2.058 1.815 25 18 yes 1.051 6 83
1 60 TRP QB 104 yes 100.0 13.3 1.915 14.436 12.521 26 7 yes 1.960 141 425
1 61 VAL QG 86 no 80.0 41.4 5.889 14.238 8.349 31 21 yes 2.303 63 242
1 62 PRO QB 100 yes 100.0 2.3 0.216 9.497 9.280 28 23 yes 1.953 60 311
1 63 VAL QG 9 no 53.3 1.7 0.159 9.217 9.058 63 34 yes 2.192 31 377
1 66 ARG QD 161 no 70.0 0.0 0.000 2.350 2.350 5 1 yes 1.340 14 36
1 68 VAL QG 138 no 96.7 25.2 1.243 4.936 3.692 16 10 yes 1.653 15 153
1 69 PHE QB 120 yes 100.0 10.7 2.324 21.625 19.301 22 5 yes 2.040 233 279
1 70 VAL QG 7 yes 96.7 21.3 8.981 42.144 33.162 64 44 yes 3.046 336 814
1 73 TYR QB 42 no 73.3 9.6 3.781 39.310 35.529 44 26 yes 2.103 428 731
1 74 ILE QG 31 yes 100.0 17.7 5.050 28.593 23.542 48 39 yes 1.698 163 571
1 75 ASP QB 93 yes 100.0 23.8 5.270 22.172 16.902 29 19 yes 2.096 131 303
1 77 ILE QG 49 no 100.0 20.9 5.857 27.983 22.127 42 29 yes 2.071 170 428
1 78 LEU QB 69 no 83.3 21.7 4.538 20.897 16.359 36 23 yes 2.295 141 447
1 78 LEU QD 146 no 80.0 1.9 0.046 2.502 2.456 11 4 yes 1.645 47 124
1 82 LEU QD 109 no 83.3 14.1 1.084 7.710 6.626 26 18 yes 1.996 48 149
1 84 VAL QG 21 yes 100.0 40.7 9.470 23.261 13.791 52 34 yes 2.170 88 443
1 85 TYR QB 118 no 100.0 12.0 1.228 10.237 9.009 23 19 yes 1.407 98 209
1 86 PHE QB 43 yes 100.0 10.2 2.449 23.989 21.540 43 23 yes 1.739 272 497
1 87 LEU QD 99 no 46.7 1.1 0.075 6.860 6.785 28 22 yes 2.056 135 297
1 89 LEU QB 11 yes 83.3 2.1 0.541 26.157 25.616 59 39 yes 1.865 255 578
1 89 LEU QD 13 no 96.7 16.7 7.043 42.068 35.025 58 14 yes 2.986 433 844
1 90 LEU QB 22 yes 80.0 11.4 2.644 23.106 20.462 52 35 yes 3.057 190 644
1 90 LEU QD 3 yes 76.7 5.3 1.645 30.826 29.182 71 45 yes 2.273 277 535
1 93 LEU QB 14 no 70.0 5.4 0.501 9.280 8.780 58 30 yes 1.456 74 364
1 93 LEU QD 105 no 73.3 13.4 1.095 8.150 7.055 26 9 yes 1.444 70 224
1 94 ASP QB 141 yes 76.7 5.6 0.257 4.589 4.331 14 7 yes 1.359 65 98
1 96 ARG QB 41 no 60.0 1.6 0.319 19.873 19.554 45 31 yes 1.760 242 437
1 97 GLU QG 85 yes 80.0 14.4 1.648 11.477 9.829 31 18 yes 1.698 96 236
1 98 PHE QB 39 yes 100.0 52.7 8.889 16.866 7.977 45 26 yes 1.613 54 242
1 99 GLY QA 114 yes 100.0 18.9 0.661 3.503 2.842 24 15 yes 1.234 20 171
1 100 ILE QG 37 no 63.3 2.2 0.315 14.252 13.937 46 32 yes 1.654 165 378
1 101 VAL QG 131 no 90.0 11.7 0.440 3.751 3.311 18 13 yes 1.727 35 146
1 102 ILE QG 34 yes 100.0 6.7 0.897 13.303 12.406 47 26 yes 1.833 74 405
1 104 LEU QB 121 yes 76.7 17.2 0.978 5.686 4.709 22 13 yes 1.126 6 234
1 104 LEU QD 62 no 76.7 8.1 0.430 5.274 4.845 40 33 yes 2.063 26 228
1 105 ASN QB 124 no 100.0 54.5 5.080 9.318 4.238 20 11 yes 1.616 60 113
1 105 ASN QD 126 yes 100.0 19.7 1.103 5.590 4.486 19 10 yes 2.190 43 124
1 107 VAL QG 47 no 66.7 1.9 0.137 7.045 6.908 43 38 yes 1.508 46 273
1 108 VAL QG 5 no 100.0 14.8 3.101 20.937 17.837 65 29 yes 1.878 205 532
1 110 LEU QB 28 no 70.0 0.6 0.066 10.459 10.393 49 38 yes 1.654 99 382
1 110 LEU QD 143 yes 83.3 30.6 0.573 1.871 1.298 12 6 yes 1.093 2 26
1 118 VAL QG 165 no 100.0 46.5 0.081 0.174 0.093 4 2 no 0.432 0 0
1 120 GLY QA 111 yes 96.7 13.3 1.128 8.498 7.370 25 8 yes 1.943 105 234
1 121 ILE QG 27 yes 76.7 1.5 0.262 17.446 17.184 49 27 yes 1.657 186 357
1 122 GLU QG 135 no 63.3 11.7 0.953 8.112 7.159 17 11 yes 1.808 31 126
1 124 TYR QB 127 no 100.0 9.4 1.301 13.825 12.524 19 11 yes 2.440 90 123
1 126 LEU QB 115 no 96.7 13.8 1.607 11.677 10.070 24 17 yes 2.336 82 144
1 126 LEU QD 150 no 43.3 18.0 0.659 3.655 2.997 10 4 yes 1.712 37 106
1 127 PHE QB 106 no 100.0 7.0 1.337 19.141 17.804 26 12 yes 1.592 263 411
1 128 GLY QA 92 no 100.0 7.9 0.941 11.924 10.983 29 15 yes 1.706 118 215
1 129 MET QG 128 no 100.0 11.4 1.015 8.928 7.912 18 9 yes 1.696 88 153
1 132 VAL QG 38 no 100.0 20.7 2.024 9.781 7.757 46 35 yes 1.507 25 243
1 135 ILE QG 35 no 100.0 30.8 8.155 26.510 18.355 47 31 yes 1.880 143 441
1 136 GLY QA 102 no 100.0 8.5 0.988 11.669 10.681 27 12 yes 2.052 106 185
1 137 LEU QB 77 yes 100.0 22.1 3.188 14.424 11.235 33 27 yes 1.953 90 409
1 137 LEU QD 57 no 96.7 24.5 2.994 12.207 9.213 40 21 yes 2.036 93 304
1 138 VAL QG 29 no 73.3 6.3 0.949 15.020 14.070 48 21 yes 2.101 145 433
1 139 TYR QB 76 no 63.3 0.6 0.067 11.995 11.928 33 19 yes 1.398 149 496
1 140 TYR QB 63 no 96.7 16.0 2.458 15.345 12.887 39 16 yes 2.363 124 398
1 141 LEU QB 108 yes 93.3 11.4 1.605 14.083 12.478 26 18 yes 1.998 99 244
1 141 LEU QD 20 no 76.7 11.2 2.023 17.996 15.973 52 31 yes 2.147 137 448
1 142 VAL QG 125 no 60.0 19.5 0.673 3.448 2.776 20 12 yes 2.838 18 68
1 143 GLY QA 119 yes 100.0 2.3 0.159 6.788 6.630 23 20 yes 1.407 67 214
1 151 GLN QE 134 no 100.0 26.2 2.463 9.394 6.931 17 9 yes 1.987 53 159
1 151 GLN QG 155 yes 83.3 24.0 0.282 1.176 0.894 9 4 yes 1.443 6 27
1 152 ARG QD 154 no 43.3 1.4 0.057 4.061 4.003 10 7 yes 1.980 45 86
1 156 ILE QG 80 no 96.7 14.7 0.748 5.091 4.343 32 21 yes 1.168 13 191
1 158 SER QB 145 no 53.3 5.6 0.366 6.551 6.185 12 8 yes 1.732 76 125
1 159 LEU QB 36 no 66.7 10.3 2.575 24.895 22.321 47 36 yes 1.978 247 635
1 159 LEU QD 98 no 76.7 23.2 1.214 5.236 4.022 28 22 yes 1.912 21 112
1 160 TYR QB 117 no 90.0 13.5 1.492 11.037 9.545 23 10 yes 2.058 120 243
1 161 VAL QG 56 yes 90.0 9.4 0.874 9.282 8.408 41 32 yes 2.065 92 277
1 162 ARG QB 88 no 66.7 7.3 1.539 20.984 19.446 31 24 yes 2.911 94 325
1 163 LEU QB 101 no 90.0 8.2 1.259 15.289 14.030 28 27 yes 2.112 106 328
1 163 LEU QD 6 no 90.0 23.9 10.667 44.676 34.008 64 25 yes 2.838 433 824
1 164 ARG QD 132 yes 83.3 47.3 3.960 8.373 4.413 18 15 yes 2.172 39 128
1 165 ASN QB 140 yes 100.0 48.3 2.014 4.173 2.159 15 12 yes 0.805 0 34
1 165 ASN QD 74 no 93.3 20.2 1.529 7.572 6.043 33 13 yes 1.624 71 183
1 166 LEU QD 10 yes 76.7 4.8 0.775 16.104 15.330 61 43 yes 2.192 132 421
1 168 VAL QG 97 no 73.3 30.2 1.839 6.085 4.246 28 22 yes 2.059 18 183
1 169 VAL QG 65 no 100.0 27.5 2.902 10.539 7.637 39 27 yes 2.061 49 241
1 170 LEU QB 139 yes 100.0 20.1 1.668 8.295 6.626 15 9 yes 1.657 35 116
1 170 LEU QD 24 no 93.3 13.5 2.475 18.336 15.861 50 31 yes 2.153 111 364
1 173 ILE QG 64 no 100.0 11.7 1.961 16.730 14.768 39 27 yes 2.381 177 487
1 176 PHE QB 70 no 93.3 16.7 3.211 19.272 16.061 35 17 yes 2.464 209 432
1 177 ILE QG 25 no 70.0 0.4 0.095 22.037 21.942 50 35 yes 2.357 260 688
1 179 LEU QB 48 no 46.7 0.1 0.012 17.239 17.227 42 29 yes 1.759 217 393
1 179 LEU QD 51 no 56.7 24.7 2.323 9.392 7.069 41 21 yes 2.577 59 152
1 180 LEU QB 61 no 100.0 2.0 0.423 21.226 20.803 40 33 yes 1.689 295 495
1 180 LEU QD 164 no 100.0 35.0 1.561 4.464 2.903 5 5 yes 1.198 4 67
1 184 GLY QA 103 no 100.0 19.1 1.656 8.684 7.028 27 18 yes 1.338 63 249
1 185 VAL QG 113 no 100.0 74.0 11.262 15.224 3.963 24 10 yes 1.514 39 151
1 187 LEU QB 148 no 93.3 6.2 0.193 3.119 2.926 11 7 yes 1.397 30 84
1 187 LEU QD 149 yes 100.0 29.8 0.606 2.034 1.428 10 3 yes 1.278 6 17
1 188 LEU QD 137 yes 93.3 53.1 1.796 3.386 1.589 16 8 yes 1.299 6 30
1 192 VAL QG 153 no 46.7 43.8 0.815 1.862 1.048 10 7 yes 1.128 27 76
1 194 VAL QG 18 no 66.7 6.3 1.756 27.740 25.984 53 28 yes 2.151 445 633
1 196 LEU QB 55 yes 100.0 25.5 4.978 19.558 14.580 41 31 yes 1.704 108 359
1 196 LEU QD 90 no 96.7 29.3 1.174 4.011 2.837 30 25 yes 1.609 10 103
1 197 ILE QG 72 no 100.0 6.9 1.098 16.012 14.914 35 26 yes 1.643 163 509
1 198 VAL QG 12 yes 100.0 13.7 3.411 24.879 21.467 59 45 yes 2.417 177 405
1 199 TYR QB 84 no 100.0 37.4 5.152 13.771 8.620 31 17 yes 1.579 73 278
1 200 LEU QB 94 no 100.0 6.8 0.497 7.345 6.848 29 23 yes 1.215 60 192
1 200 LEU QD 2 yes 100.0 38.6 12.969 33.573 20.604 74 32 yes 2.009 228 613
1 201 ASP QB 133 yes 100.0 38.9 0.572 1.471 0.899 17 6 yes 1.566 3 54
1 202 LEU QB 46 no 96.7 17.3 4.266 24.603 20.337 43 34 yes 2.336 245 565
1 202 LEU QD 15 no 80.0 12.3 1.803 14.636 12.833 56 49 yes 2.443 144 353
1 203 VAL QG 122 yes 86.7 8.2 0.430 5.256 4.826 22 16 yes 1.730 28 122
1 206 VAL QG 4 no 96.7 19.9 5.736 28.816 23.079 68 39 yes 2.313 194 744
1 207 GLY QA 87 no 70.0 1.4 0.127 9.358 9.231 31 23 yes 1.707 109 173
1 208 PHE QB 147 no 56.7 33.2 0.964 2.906 1.942 11 6 yes 2.058 24 81
1 210 PHE QB 71 no 96.7 3.8 0.414 10.925 10.511 35 22 yes 1.707 63 321
1 211 ILE QG 54 no 43.3 4.7 0.654 13.779 13.126 41 30 yes 1.946 88 414
1 213 LEU QB 19 no 100.0 8.8 2.550 28.897 26.347 53 39 yes 1.881 291 583
1 213 LEU QD 123 no 100.0 47.4 5.480 11.572 6.093 21 8 yes 1.586 71 141
1 219 LEU QB 59 no 100.0 20.7 1.635 7.895 6.259 40 26 yes 1.653 31 177
1 219 LEU QD 95 no 90.0 35.8 2.007 5.600 3.593 28 17 yes 1.181 6 209
1 222 GLU QG 96 yes 80.0 10.0 1.443 14.394 12.951 28 21 yes 1.953 107 325
1 223 HIS QB 75 no 73.3 9.2 1.024 11.126 10.102 33 16 yes 2.097 78 209
1 225 GLU QB 81 no 70.0 0.9 0.177 18.949 18.772 32 22 yes 2.336 147 315
1 227 LEU QB 152 no 66.7 4.2 0.063 1.510 1.447 10 7 yes 0.738 0 65
1 227 LEU QD 158 no 56.7 9.3 0.146 1.576 1.429 7 6 yes 1.353 7 29
1 230 VAL QG 163 no 83.3 73.4 0.936 1.275 0.339 5 3 no 0.988 0 13
1 231 ASP QB 162 no 66.7 27.2 0.155 0.568 0.413 5 2 yes 1.449 3 20
1 239 ASP QB 157 no 76.7 16.6 0.097 0.585 0.488 7 3 yes 1.431 2 8
1 240 LEU QB 136 no 80.0 0.8 0.041 4.908 4.867 17 13 yes 1.585 56 100
1 240 LEU QD 130 no 63.3 21.6 0.967 4.486 3.519 18 13 yes 2.957 28 85
stop_
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