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 |
|
|
436445 |
2k0a   |
15644 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k0a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_Stereo_assign_list.Swap_count 35
_Stereo_assign_list.Swap_percentage 25.9
_Stereo_assign_list.Deassign_count 133
_Stereo_assign_list.Deassign_percentage 98.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1737.539
_Stereo_assign_list.Total_e_high_states 1801.171
_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 SER QB 108 no 40.0 0.4 0.026 5.761 5.736 28 24 yes 1.388 55 209
1 4 SER QB 100 yes 85.0 10.2 0.788 7.746 6.958 35 31 yes 1.385 49 255
1 5 ARG QB 15 no 60.0 0.9 0.219 24.060 23.842 135 135 yes 1.278 92 704
1 5 ARG QD 109 no 75.0 1.6 0.076 4.895 4.819 27 27 yes 1.312 40 212
1 5 ARG QG 91 no 40.0 0.2 0.020 8.860 8.839 50 49 yes 1.506 103 436
1 6 HIS QB 80 no 65.0 0.1 0.013 11.491 11.478 60 58 yes 1.425 69 444
1 7 GLN QB 41 no 60.0 0.6 0.102 18.498 18.396 96 96 yes 1.480 106 743
1 7 GLN QE 133 yes 100.0 100.0 0.483 0.483 0.000 2 1 yes 0.839 0 13
1 8 PHE QB 72 no 70.0 2.5 0.435 17.639 17.204 71 71 yes 1.434 100 586
1 9 ASP QB 99 yes 75.0 3.3 0.193 5.858 5.665 35 29 yes 1.183 9 229
1 10 LEU QB 38 no 60.0 0.5 0.083 17.312 17.229 98 92 yes 1.754 133 560
1 11 ILE QG 45 no 95.0 4.5 0.619 13.721 13.101 92 89 yes 1.504 58 569
1 12 MET QB 21 yes 80.0 3.6 0.740 20.366 19.626 125 114 yes 1.771 23 687
1 12 MET QG 50 no 85.0 6.5 0.831 12.804 11.973 87 74 yes 1.416 88 615
1 13 CYS QB 26 no 70.0 2.1 0.561 27.045 26.484 114 101 yes 1.307 57 809
1 14 LEU QB 33 no 35.0 0.0 0.005 13.460 13.455 103 100 yes 1.247 67 415
1 15 LYS QB 68 no 100.0 27.7 5.041 18.218 13.176 74 69 yes 1.475 92 595
1 15 LYS QD 24 no 50.0 0.2 0.040 19.748 19.708 118 116 yes 1.769 36 659
1 15 LYS QE 66 no 50.0 0.5 0.080 16.028 15.948 76 72 yes 1.763 81 655
1 15 LYS QG 6 yes 95.0 2.0 0.647 31.846 31.198 152 149 yes 1.452 116 820
1 16 GLN QB 36 no 100.0 1.2 0.189 15.162 14.972 100 97 yes 1.520 59 705
1 16 GLN QE 107 yes 95.0 14.3 0.394 2.759 2.366 28 16 yes 1.209 3 157
1 17 PRO QB 4 no 70.0 1.2 0.355 30.485 30.130 159 154 yes 2.723 114 810
1 17 PRO QD 111 no 70.0 13.9 0.456 3.283 2.827 24 21 yes 1.278 3 204
1 17 PRO QG 56 yes 95.0 10.0 1.256 12.564 11.307 84 82 yes 1.495 26 557
1 18 GLY QA 112 yes 100.0 31.0 0.570 1.837 1.268 23 13 yes 1.162 1 39
1 20 GLN QB 17 no 70.0 1.3 0.205 16.177 15.972 129 115 yes 1.253 16 564
1 20 GLN QE 121 yes 85.0 28.0 0.675 2.416 1.741 17 16 yes 1.156 18 150
1 20 GLN QG 54 no 55.0 0.8 0.112 13.715 13.603 84 76 yes 1.478 120 518
1 22 GLY QA 43 yes 100.0 2.8 0.413 14.883 14.470 93 61 yes 1.247 36 398
1 23 LEU QB 29 no 35.0 0.1 0.018 17.467 17.448 106 98 yes 1.348 61 668
1 24 LEU QB 3 no 100.0 6.4 1.420 22.247 20.826 160 156 yes 1.504 51 587
1 25 CYS QB 86 yes 100.0 12.8 1.399 10.971 9.572 53 43 yes 1.506 94 465
1 26 GLU QG 120 yes 95.0 4.8 0.151 3.141 2.990 17 11 yes 1.320 28 109
1 27 LYS QB 22 yes 100.0 3.5 0.710 20.296 19.587 120 115 yes 1.713 37 596
1 27 LYS QG 1 no 60.0 0.9 0.268 31.196 30.928 201 199 yes 1.506 84 779
1 28 CYS QB 88 yes 100.0 6.7 0.584 8.663 8.078 51 41 yes 1.416 38 419
1 29 ASP QB 84 no 55.0 0.2 0.019 12.176 12.157 55 49 yes 1.257 55 438
1 30 GLY QA 97 no 80.0 0.1 0.008 6.352 6.345 38 23 yes 1.309 14 278
1 31 LYS QB 39 no 60.0 0.5 0.072 15.822 15.749 98 96 yes 1.495 93 641
1 31 LYS QD 20 yes 85.0 4.3 0.888 20.694 19.806 126 126 yes 1.604 62 582
1 31 LYS QE 74 no 90.0 1.6 0.267 16.771 16.504 70 70 yes 1.416 138 811
1 31 LYS QG 124 yes 100.0 41.6 1.246 2.992 1.746 13 8 yes 1.228 16 112
1 32 CYS QB 53 no 100.0 6.0 1.398 23.275 21.878 86 78 yes 1.174 94 603
1 33 PRO QB 61 no 65.0 0.3 0.049 15.227 15.177 79 79 yes 1.429 107 635
1 33 PRO QD 115 no 55.0 0.4 0.027 7.508 7.481 22 18 yes 1.234 76 276
1 33 PRO QG 8 no 45.0 0.6 0.141 25.597 25.456 149 148 yes 1.763 86 702
1 34 ILE QG 13 no 100.0 3.1 0.789 25.357 24.567 138 133 yes 1.348 85 779
1 35 CYS QB 85 no 95.0 1.0 0.101 9.617 9.517 54 49 yes 1.305 59 410
1 36 ASP QB 78 no 90.0 3.4 0.333 9.697 9.364 66 63 yes 1.434 98 459
1 37 SER QB 49 no 85.0 0.3 0.047 13.434 13.387 88 73 yes 1.490 50 447
1 38 TYR QB 81 no 55.0 0.0 0.005 15.550 15.544 59 51 yes 1.385 197 675
1 40 ARG QB 42 no 45.0 0.5 0.080 16.546 16.465 95 91 yes 1.480 76 675
1 40 ARG QD 51 yes 80.0 1.1 0.234 20.609 20.375 87 83 yes 1.338 187 957
1 41 PRO QB 44 no 45.0 1.3 0.150 11.822 11.672 93 93 yes 1.283 55 577
1 42 LYS QB 87 no 50.0 0.8 0.052 6.823 6.772 53 49 yes 1.247 19 279
1 42 LYS QD 129 no 55.0 1.2 0.017 1.354 1.337 5 5 yes 1.162 10 81
1 42 LYS QE 79 yes 80.0 0.9 0.106 11.276 11.170 64 64 yes 1.305 123 659
1 42 LYS QG 132 no 55.0 8.6 0.034 0.393 0.359 3 3 yes 0.951 0 20
1 43 ARG QB 69 no 55.0 0.4 0.060 14.372 14.313 74 71 yes 1.480 102 771
1 44 LYS QB 46 no 70.0 2.2 0.314 14.407 14.093 91 89 yes 1.288 40 507
1 44 LYS QE 37 yes 75.0 1.1 0.194 17.889 17.695 100 99 yes 1.439 65 626
1 44 LYS QG 125 no 100.0 37.9 1.147 3.025 1.878 13 13 yes 1.420 19 122
1 46 ARG QB 10 no 80.0 1.1 0.314 28.576 28.262 144 140 yes 2.713 94 801
1 46 ARG QD 83 no 45.0 1.7 0.178 10.641 10.463 56 56 yes 1.312 40 493
1 46 ARG QG 12 no 50.0 0.0 0.004 27.265 27.261 141 139 yes 1.645 103 802
1 48 CYS QB 47 yes 75.0 2.0 0.259 13.244 12.986 89 76 yes 1.252 36 442
1 50 ASN QB 30 no 100.0 6.9 1.375 19.963 18.589 106 101 yes 1.484 60 581
1 50 ASN QD 103 yes 100.0 29.2 1.708 5.851 4.144 33 21 yes 1.249 10 145
1 51 CYS QB 35 no 45.0 3.0 0.556 18.659 18.102 101 96 yes 1.467 134 640
1 52 SER QB 94 yes 85.0 4.4 0.256 5.857 5.601 47 37 yes 1.214 11 220
1 53 PHE QB 82 no 95.0 0.0 0.002 12.827 12.825 56 56 yes 1.312 61 491
1 54 GLY QA 106 no 65.0 10.4 0.576 5.543 4.967 29 29 yes 1.433 48 176
1 56 GLN QB 101 no 60.0 5.2 0.173 3.298 3.126 35 33 yes 1.216 8 126
1 56 GLN QE 126 no 100.0 67.3 1.121 1.667 0.546 10 9 yes 1.062 1 43
1 58 LYS QB 14 no 65.0 2.4 0.598 24.622 24.024 135 135 yes 2.382 78 585
1 59 ASN QB 55 no 50.0 0.0 0.004 13.506 13.502 84 82 yes 1.338 64 535
1 59 ASN QD 110 no 90.0 49.8 1.676 3.364 1.688 24 19 yes 1.243 8 74
1 60 CYS QB 67 yes 100.0 2.4 0.442 18.618 18.175 75 60 yes 1.418 79 659
1 61 ILE QG 131 no 100.0 43.1 1.477 3.427 1.950 4 1 yes 1.293 19 40
1 62 ILE QG 92 yes 100.0 11.0 0.894 8.158 7.264 50 50 yes 1.812 50 354
1 63 CYS QB 76 no 25.0 1.0 0.133 13.666 13.533 68 63 yes 1.286 202 701
1 64 ASN QD 130 no 85.0 80.9 0.742 0.917 0.175 4 1 no 0.525 0 4
1 65 LEU QB 5 no 75.0 1.5 0.372 24.609 24.237 153 144 yes 1.806 72 577
1 66 ASN QB 65 no 95.0 6.6 1.043 15.901 14.857 77 71 yes 1.416 100 751
1 66 ASN QD 116 no 65.0 4.6 0.109 2.398 2.289 20 13 yes 1.327 20 119
1 68 GLY QA 70 yes 100.0 8.3 1.605 19.414 17.809 73 62 yes 1.495 121 655
1 70 ASN QB 64 no 95.0 10.6 1.999 18.864 16.865 77 67 yes 1.418 48 487
1 70 ASN QD 118 no 80.0 8.2 0.142 1.726 1.584 20 19 yes 1.133 15 139
1 71 ASP QB 77 yes 100.0 5.3 0.438 8.226 7.787 66 59 yes 1.305 83 423
1 73 PHE QB 60 yes 85.0 1.8 0.372 20.284 19.912 79 77 yes 1.401 86 743
1 74 TYR QB 63 no 100.0 4.7 0.703 15.115 14.412 78 74 yes 1.437 67 476
1 75 CYS QB 62 no 65.0 0.6 0.105 16.560 16.454 78 69 yes 1.408 58 704
1 76 TRP QB 75 no 90.0 3.8 0.767 20.386 19.620 68 53 yes 1.424 112 645
1 77 GLU QB 127 no 95.0 15.8 0.056 0.351 0.295 6 2 no 0.582 0 1
1 77 GLU QG 96 no 55.0 1.4 0.093 6.611 6.518 41 37 yes 1.320 98 408
1 78 CYS QB 59 no 80.0 0.7 0.116 16.420 16.304 82 72 yes 1.509 93 579
1 80 ARG QB 52 yes 75.0 3.1 0.329 10.517 10.188 86 77 yes 1.324 31 380
1 80 ARG QD 71 no 65.0 0.6 0.103 16.601 16.498 72 72 yes 1.434 92 617
1 80 ARG QG 7 no 65.0 0.9 0.258 29.726 29.468 150 145 yes 1.757 91 806
1 81 LEU QB 25 no 95.0 3.1 0.616 19.940 19.325 117 117 yes 1.754 108 505
1 82 GLY QA 113 yes 95.0 4.9 0.284 5.830 5.546 23 18 yes 1.148 40 167
1 83 LYS QB 48 no 90.0 10.7 1.877 17.520 15.642 89 87 yes 1.503 106 513
1 84 ASP QB 9 no 95.0 2.3 0.583 25.001 24.419 145 142 yes 1.348 74 724
1 85 LYS QB 18 no 55.0 0.1 0.026 23.371 23.345 127 123 yes 1.725 66 648
1 85 LYS QG 122 no 55.0 0.6 0.008 1.463 1.455 14 12 yes 1.130 2 58
1 87 GLY QA 34 no 70.0 0.3 0.061 22.118 22.057 102 95 yes 1.269 103 708
1 88 CYS QB 28 no 100.0 13.4 4.011 29.877 25.867 106 89 yes 1.695 152 696
1 89 PRO QB 102 no 100.0 20.9 0.916 4.373 3.457 34 28 yes 1.010 7 186
1 89 PRO QD 93 yes 75.0 1.5 0.232 15.046 14.815 49 44 yes 1.220 117 589
1 89 PRO QG 31 no 65.0 1.9 0.304 15.931 15.628 106 103 yes 1.253 35 628
1 90 ARG QB 135 no 80.0 0.1 0.000 0.184 0.184 1 1 yes 0.825 0 20
1 90 ARG QD 98 no 65.0 3.3 0.386 11.734 11.348 38 36 yes 1.506 105 541
1 90 ARG QG 2 no 60.0 2.0 0.470 23.922 23.452 163 161 yes 2.732 51 468
1 91 ILE QG 40 yes 95.0 4.8 0.780 16.214 15.434 96 91 yes 1.176 65 542
1 92 LEU QB 23 no 55.0 0.1 0.013 23.545 23.532 118 116 yes 1.348 110 821
1 93 ASN QB 89 yes 75.0 6.1 0.623 10.182 9.559 51 47 yes 1.419 137 546
1 93 ASN QD 119 yes 95.0 27.1 0.910 3.363 2.453 19 16 yes 1.085 7 107
1 94 LEU QB 90 no 55.0 0.6 0.048 8.030 7.982 51 51 yes 1.424 23 459
1 95 GLY QA 128 no 50.0 0.4 0.002 0.446 0.444 5 5 yes 1.123 3 28
1 96 SER QB 104 no 35.0 0.6 0.029 5.217 5.188 29 25 yes 1.385 47 161
1 97 ASN QB 95 no 60.0 0.2 0.017 10.414 10.398 43 41 yes 1.416 144 581
1 97 ASN QD 117 yes 90.0 12.8 0.222 1.727 1.506 20 19 yes 1.066 3 153
1 99 LEU QB 27 no 40.0 0.1 0.013 20.239 20.226 111 111 yes 1.348 97 659
1 100 ASP QB 105 no 60.0 0.1 0.004 5.766 5.762 29 27 yes 1.419 31 303
1 101 ARG QB 58 yes 75.0 0.9 0.128 14.672 14.543 83 83 yes 1.753 105 425
1 102 HIS QB 114 no 70.0 20.2 0.874 4.320 3.446 23 23 yes 1.480 7 170
1 103 PHE QB 57 no 70.0 0.8 0.108 13.664 13.556 84 84 yes 1.437 40 416
1 104 GLU QB 11 no 60.0 3.1 0.763 24.651 23.887 142 141 yes 2.708 68 709
1 104 GLU QG 123 no 45.0 0.2 0.002 1.194 1.192 14 14 yes 0.730 0 84
1 105 LYS QB 19 no 60.0 0.1 0.017 22.769 22.753 127 127 yes 1.348 106 744
1 106 LYS QB 32 no 55.0 0.2 0.030 17.138 17.108 104 104 yes 1.220 74 628
1 106 LYS QD 134 no 60.0 0.0 0.000 0.226 0.226 1 1 yes 0.937 0 13
1 107 LYS QB 73 no 65.0 1.3 0.164 12.247 12.083 70 70 yes 1.220 101 540
1 108 LYS QB 16 no 50.0 0.3 0.061 23.772 23.712 130 130 yes 1.754 112 715
stop_
save_
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