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 |
|
|
561571 |
2lut   |
18540 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lut
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_Stereo_assign_list.Swap_count 36
_Stereo_assign_list.Swap_percentage 23.4
_Stereo_assign_list.Deassign_count 153
_Stereo_assign_list.Deassign_percentage 99.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 5898.471
_Stereo_assign_list.Total_e_high_states 8536.521
_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 5 LYS QB 154 no 50.0 9.6 0.079 0.822 0.743 2 2 yes 0.721 0 5
1 5 LYS QG 153 no 50.0 6.0 0.047 0.791 0.743 2 2 yes 0.968 0 10
1 7 GLU QB 149 yes 80.0 43.2 1.324 3.065 1.740 2 0 yes 2.158 5 9
1 15 GLY QA 108 no 70.0 12.0 1.198 9.996 8.797 8 0 yes 3.151 24 39
1 17 ASP QB 68 no 80.0 6.0 1.604 26.913 25.308 18 0 yes 3.598 66 79
1 18 CYS QB 76 yes 100.0 26.0 7.227 27.751 20.524 16 0 yes 3.653 56 70
1 20 GLU QB 27 yes 80.0 3.6 2.032 56.887 54.854 30 8 yes 3.467 124 145
1 20 GLU QG 36 no 70.0 8.6 8.297 96.875 88.578 28 10 yes 3.832 103 122
1 21 TRP QB 32 no 100.0 25.3 9.255 36.516 27.261 28 4 yes 2.583 77 134
1 22 LEU QB 17 no 80.0 14.2 7.541 53.252 45.711 42 20 yes 3.850 63 126
1 22 LEU QD 8 no 100.0 42.2 52.314 123.964 71.651 52 26 yes 3.783 137 190
1 23 TYR QB 97 yes 100.0 31.7 14.496 45.786 31.290 12 6 yes 3.543 46 56
1 23 TYR QD 50 yes 100.0 64.4 95.921 148.883 52.962 24 12 yes 3.741 75 106
1 23 TYR QE 23 yes 100.0 72.5 350.995 484.427 133.433 36 30 yes 3.809 114 170
1 24 GLY QA 81 no 80.0 0.0 0.000 43.760 43.760 16 8 yes 3.789 61 74
1 25 SER QB 88 no 100.0 30.1 13.690 45.443 31.753 14 4 yes 2.673 40 60
1 26 CYS QB 93 no 90.0 29.6 14.762 49.882 35.120 12 2 yes 3.741 44 57
1 27 VAL QG 53 no 100.0 54.0 40.497 75.020 34.522 22 0 yes 3.785 44 79
1 29 ASN QB 61 no 70.0 0.0 0.000 19.707 19.707 20 0 yes 2.809 52 90
1 30 ASN QB 104 yes 90.0 22.4 1.967 8.778 6.811 10 0 yes 2.004 31 46
1 31 GLY QA 103 no 60.0 3.6 0.212 5.950 5.738 10 0 yes 1.766 28 45
1 32 ASP QB 67 no 60.0 9.8 2.491 25.366 22.875 18 0 yes 3.821 44 80
1 33 CYS QB 34 no 10.0 0.0 0.000 62.068 62.068 28 8 yes 3.170 105 139
1 34 GLY QA 86 no 70.0 0.9 0.140 14.975 14.834 14 0 yes 3.034 31 70
1 35 GLN QB 78 no 70.0 6.7 1.449 21.709 20.260 16 2 yes 2.464 60 78
1 35 GLN QG 92 yes 80.0 31.2 9.711 31.088 21.377 12 2 yes 3.634 40 52
1 36 GLY QA 45 no 100.0 22.3 6.888 30.887 23.999 24 0 yes 3.715 56 87
1 37 MET QB 38 yes 100.0 3.7 0.934 25.383 24.449 26 6 yes 2.374 79 123
1 37 MET QG 49 no 60.0 15.9 12.949 81.267 68.318 24 12 yes 3.800 75 100
1 38 ARG QB 42 no 40.0 0.4 0.289 71.577 71.288 26 10 yes 4.220 93 113
1 38 ARG QD 123 no 50.0 10.1 2.285 22.581 20.296 6 6 yes 3.051 20 25
1 38 ARG QG 58 no 60.0 18.5 10.511 56.818 46.307 22 14 yes 3.531 68 106
1 39 GLU QB 47 yes 100.0 4.6 1.679 36.366 34.687 24 8 yes 3.780 61 100
1 39 GLU QG 18 no 80.0 13.7 15.563 113.910 98.347 38 16 yes 3.771 168 170
1 40 GLY QA 55 no 80.0 24.9 8.777 35.294 26.517 22 4 yes 3.776 64 89
1 42 CYS QB 107 yes 90.0 7.7 0.460 5.968 5.508 8 0 yes 1.999 21 40
1 43 ASN QB 71 no 70.0 12.7 4.200 32.998 28.798 18 4 yes 3.655 49 74
1 44 GLU QB 62 no 60.0 2.2 0.940 43.338 42.398 20 2 yes 3.710 79 100
1 44 GLU QG 87 no 50.0 0.4 0.157 39.121 38.964 14 4 yes 3.694 57 68
1 45 GLN QB 24 no 100.0 26.7 13.925 52.248 38.323 34 4 yes 3.598 117 169
1 45 GLN QG 33 no 100.0 16.7 13.709 82.247 68.538 28 6 yes 3.749 83 140
1 47 ARG QB 11 no 100.0 21.1 44.218 209.533 165.315 48 28 yes 3.791 200 238
1 47 ARG QD 19 no 100.0 11.5 35.215 305.589 270.375 38 36 yes 3.824 98 158
1 47 ARG QG 15 no 90.0 18.4 29.387 159.506 130.119 46 30 yes 3.817 125 185
1 48 LYS QB 73 no 70.0 5.6 1.790 31.758 29.967 18 10 yes 3.079 50 77
1 48 LYS QD 120 no 100.0 21.6 7.052 32.600 25.548 6 4 yes 3.609 20 27
1 48 LYS QE 122 no 60.0 6.5 0.679 10.452 9.773 6 6 yes 2.434 16 18
1 48 LYS QG 22 no 60.0 19.0 15.445 81.135 65.690 36 18 yes 3.797 123 173
1 49 VAL QG 3 no 60.0 1.1 2.024 192.478 190.454 76 36 yes 3.810 287 321
1 50 LYS QB 69 no 100.0 18.6 4.091 21.960 17.869 18 2 yes 2.605 60 90
1 50 LYS QD 118 no 90.0 46.4 22.040 47.458 25.417 6 2 yes 3.737 30 30
1 50 LYS QE 117 no 100.0 38.5 20.203 52.484 32.280 6 2 yes 3.740 28 29
1 50 LYS QG 91 yes 100.0 41.5 15.933 38.367 22.434 12 2 yes 3.467 32 54
1 51 CYS QB 110 no 90.0 37.7 9.490 25.197 15.707 8 2 yes 3.559 22 37
1 52 ARG QB 72 no 50.0 0.4 0.108 25.395 25.287 18 6 yes 3.682 65 85
1 52 ARG QD 85 no 80.0 26.3 10.341 39.327 28.986 16 12 yes 3.807 33 66
1 52 ARG QG 41 yes 100.0 11.6 7.621 65.464 57.843 26 10 yes 4.178 101 122
1 53 VAL QG 5 no 100.0 34.8 56.696 162.862 106.165 68 16 yes 3.912 223 281
1 54 PRO QB 111 no 100.0 16.9 1.166 6.907 5.741 8 4 yes 1.089 10 20
1 54 PRO QD 75 no 100.0 24.6 5.759 23.439 17.680 18 16 yes 2.084 37 80
1 54 PRO QG 84 no 100.0 20.2 6.407 31.760 25.353 16 12 yes 3.191 30 40
1 56 ASN QB 128 yes 90.0 4.2 0.400 9.418 9.018 4 0 yes 2.631 20 20
1 57 TRP QB 90 yes 90.0 20.2 2.659 13.133 10.475 12 0 yes 2.798 28 56
1 58 LYS QB 148 yes 80.0 46.8 1.229 2.626 1.397 2 0 yes 2.201 4 7
1 58 LYS QD 147 no 50.0 5.6 0.510 9.032 8.522 2 0 yes 3.572 10 10
1 59 LYS QB 146 no 80.0 60.5 2.519 4.163 1.644 2 0 yes 1.690 6 10
1 59 LYS QD 145 no 50.0 6.4 0.365 5.712 5.347 2 0 yes 3.303 8 8
1 59 LYS QE 144 no 70.0 25.3 2.788 10.997 8.210 2 0 yes 3.509 10 10
1 59 LYS QG 143 no 50.0 22.6 0.797 3.524 2.727 2 0 yes 2.748 8 8
1 61 PHE QB 130 no 50.0 8.3 0.571 6.871 6.299 4 2 yes 2.621 14 20
1 61 PHE QD 133 no 100.0 77.6 8.821 11.369 2.548 4 4 yes 0.837 0 20
1 61 PHE QE 152 no 100.0 95.5 9.295 9.731 0.436 2 2 yes 0.656 0 10
1 62 GLY QA 142 no 60.0 9.3 0.086 0.922 0.836 2 0 yes 1.148 4 10
1 65 CYS QB 132 no 0.0 0.0 0.000 11.198 11.198 4 4 yes 2.986 19 20
1 66 LYS QB 141 no 50.0 5.8 0.065 1.120 1.055 2 0 yes 1.216 7 10
1 67 TYR QB 46 no 90.0 12.7 5.428 42.800 37.372 24 6 yes 3.720 81 113
1 67 TYR QD 57 yes 90.0 62.7 77.890 124.299 46.409 22 12 yes 5.475 82 109
1 67 TYR QE 30 yes 90.0 58.6 171.066 292.054 120.988 30 12 yes 6.579 103 152
1 68 LYS QB 79 yes 90.0 18.8 4.639 24.653 20.014 16 4 yes 3.323 41 75
1 68 LYS QD 106 no 60.0 25.9 11.106 42.860 31.754 8 0 yes 3.703 40 40
1 68 LYS QE 151 no 60.0 19.9 1.181 5.935 4.754 2 2 yes 2.357 8 10
1 68 LYS QG 116 no 70.0 10.8 2.710 25.098 22.389 6 2 yes 3.483 28 29
1 69 PHE QB 83 yes 90.0 34.5 16.637 48.253 31.616 16 10 yes 3.643 73 80
1 69 PHE QD 96 no 100.0 76.7 66.402 86.598 20.195 12 6 yes 2.916 54 60
1 69 PHE QE 98 no 100.0 54.5 65.166 119.676 54.511 12 8 yes 3.994 51 52
1 70 GLY QA 102 no 100.0 14.3 0.888 6.212 5.324 10 0 yes 1.770 19 46
1 71 ASN QB 60 no 100.0 0.5 0.153 32.912 32.760 20 0 yes 2.732 87 100
1 72 TRP QB 54 no 100.0 18.5 5.621 30.320 24.699 22 2 yes 2.319 71 110
1 73 GLY QA 105 yes 100.0 4.7 0.828 17.612 16.785 10 4 yes 2.952 26 43
1 74 GLU QB 109 no 100.0 70.0 6.360 9.084 2.724 8 2 yes 0.961 0 30
1 74 GLU QG 95 no 100.0 46.2 16.819 36.386 19.567 12 6 yes 3.331 30 42
1 75 CYS QB 101 no 40.0 3.9 0.826 21.374 20.548 10 0 yes 3.749 40 49
1 76 ASP QB 52 yes 100.0 21.6 11.389 52.785 41.396 22 0 yes 3.514 87 102
1 80 SER QB 51 yes 80.0 1.2 0.721 61.402 60.681 22 0 yes 3.750 92 102
1 82 LYS QB 80 yes 100.0 21.8 7.285 33.485 26.200 16 6 yes 4.661 30 61
1 82 LYS QD 12 no 100.0 12.3 15.575 126.156 110.580 48 30 yes 3.771 142 191
1 82 LYS QE 59 no 70.0 2.0 0.287 14.059 13.772 22 22 yes 1.600 11 54
1 82 LYS QG 26 no 100.0 19.4 12.087 62.308 50.221 32 18 yes 2.971 90 126
1 83 SER QB 37 no 100.0 20.3 15.211 75.003 59.793 26 0 yes 3.876 98 130
1 84 ARG QB 40 no 100.0 15.8 5.252 33.227 27.975 26 8 yes 2.635 75 101
1 84 ARG QG 39 no 80.0 1.9 1.057 55.721 54.664 26 8 yes 3.992 92 120
1 86 GLY QA 35 yes 100.0 20.5 12.540 61.113 48.572 28 10 yes 3.826 106 130
1 88 LEU QB 21 yes 90.0 24.4 25.904 106.137 80.232 36 14 yes 4.168 91 147
1 88 LEU QD 2 no 100.0 45.9 151.051 328.738 177.687 84 34 yes 3.751 263 333
1 89 GLN QB 63 no 100.0 16.0 3.110 19.388 16.278 20 4 yes 2.271 42 79
1 89 GLN QE 150 no 100.0 63.4 2.543 4.009 1.466 2 2 no 0.586 0 3
1 89 GLN QG 29 no 40.0 3.6 2.985 83.855 80.870 30 12 yes 3.758 105 133
1 90 LYS QB 89 yes 80.0 15.0 3.945 26.244 22.299 14 8 yes 3.621 32 57
1 90 LYS QD 82 no 80.0 16.6 10.389 62.697 52.308 16 10 yes 3.716 57 70
1 90 LYS QE 121 no 90.0 31.9 11.172 35.046 23.874 6 6 yes 3.517 28 29
1 90 LYS QG 65 no 50.0 17.1 7.289 42.733 35.443 20 10 yes 3.521 71 96
1 92 LEU QB 14 no 90.0 24.5 22.702 92.771 70.069 46 18 yes 3.709 122 160
1 92 LEU QD 9 no 100.0 48.6 83.829 172.492 88.663 50 26 yes 3.713 153 174
1 93 PHE QB 127 no 100.0 0.0 0.000 4.731 4.731 4 0 yes 2.279 15 19
1 93 PHE QD 126 no 70.0 33.7 4.399 13.046 8.647 4 0 yes 3.546 16 19
1 94 ASN QB 115 no 80.0 5.0 0.590 11.721 11.131 6 0 yes 2.841 21 29
1 95 VAL QG 70 no 60.0 16.4 7.925 48.362 40.437 18 4 yes 3.803 50 59
1 96 GLU QB 48 no 70.0 2.2 0.550 24.536 23.986 24 10 yes 2.601 40 96
1 96 GLU QG 43 no 60.0 0.1 0.065 47.057 46.992 26 14 yes 3.703 97 109
1 97 CYS QB 66 no 70.0 6.3 0.931 14.813 13.882 20 12 yes 2.459 26 50
1 98 GLN QB 25 no 70.0 0.3 0.107 30.748 30.641 32 12 yes 2.879 84 142
1 98 GLN QE 131 no 100.0 0.0 0.000 15.845 15.845 4 4 yes 3.521 19 20
1 98 GLN QG 94 no 100.0 36.7 10.246 27.889 17.643 12 4 yes 3.100 41 56
1 99 GLN QB 56 no 100.0 15.2 7.282 47.830 40.548 22 8 yes 3.557 54 88
1 99 GLN QG 28 no 100.0 48.3 71.867 148.920 77.053 30 12 yes 3.714 112 150
1 101 VAL QG 1 no 100.0 66.2 439.741 664.277 224.535 102 46 yes 3.793 393 466
1 102 SER QB 77 no 70.0 6.2 2.486 40.025 37.539 16 2 yes 3.971 66 80
1 103 VAL QG 4 yes 100.0 21.7 33.307 153.705 120.398 68 16 yes 5.162 241 288
1 105 LYS QB 10 yes 100.0 13.6 11.620 85.335 73.715 50 40 yes 3.222 118 206
1 105 LYS QD 6 no 60.0 7.4 4.966 66.661 61.695 62 58 yes 3.713 165 265
1 105 LYS QE 20 no 80.0 11.2 6.192 55.517 49.325 38 38 yes 3.471 52 118
1 105 LYS QG 7 yes 90.0 8.3 5.081 60.943 55.861 54 48 yes 3.326 115 204
1 106 PRO QB 16 yes 100.0 16.3 17.921 110.106 92.185 44 20 yes 3.355 200 210
1 106 PRO QD 13 no 100.0 7.9 9.735 122.819 113.084 48 38 yes 3.711 194 223
1 106 PRO QG 64 yes 100.0 8.3 5.751 69.205 63.453 20 8 yes 4.056 60 60
1 107 CYS QB 100 no 100.0 17.2 1.118 6.493 5.376 10 0 yes 1.590 26 50
1 110 LYS QB 114 no 40.0 0.3 0.018 6.301 6.283 6 0 yes 2.012 25 30
1 110 LYS QD 140 no 80.0 14.1 1.095 7.755 6.661 2 0 yes 3.422 10 10
1 110 LYS QE 139 no 90.0 45.3 9.098 20.097 10.999 2 0 yes 3.703 10 10
1 110 LYS QG 113 no 100.0 55.5 11.158 20.104 8.945 6 0 yes 2.918 24 25
1 111 VAL QG 99 yes 100.0 84.5 11.994 14.188 2.194 10 0 yes 1.759 4 24
1 112 LYS QB 138 no 60.0 32.3 0.827 2.557 1.730 2 0 yes 1.938 8 10
1 112 LYS QE 137 no 80.0 36.7 4.895 13.319 8.425 2 0 yes 3.531 10 10
1 112 LYS QG 136 no 80.0 61.0 2.048 3.361 1.312 2 0 yes 2.137 3 8
1 113 ASN QB 125 no 50.0 12.4 0.635 5.121 4.486 4 0 yes 2.697 9 20
1 114 LYS QB 119 no 100.0 51.7 3.712 7.173 3.461 6 4 yes 1.790 12 12
1 114 LYS QG 135 no 100.0 40.8 2.671 6.554 3.883 2 0 yes 2.804 10 10
1 115 PRO QB 31 yes 100.0 25.1 12.161 48.464 36.303 30 18 yes 2.411 88 138
1 115 PRO QD 44 yes 100.0 16.1 6.452 40.166 33.714 26 22 yes 3.052 62 110
1 115 PRO QG 74 no 100.0 1.0 0.135 13.984 13.849 18 14 yes 2.226 20 20
1 116 LYS QB 134 yes 80.0 50.9 2.099 4.128 2.029 2 0 yes 2.155 10 10
1 116 LYS QG 129 no 90.0 44.5 7.322 16.461 9.139 4 2 yes 2.751 19 19
1 117 GLY QA 112 no 80.0 57.7 2.477 4.289 1.812 6 0 yes 1.677 6 15
1 120 GLY QA 124 no 70.0 32.0 1.043 3.261 2.218 4 0 yes 1.768 14 18
stop_
save_
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