NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
573870 | 2ml6 | 19807 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ml6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 175 _Stereo_assign_list.Swap_count 58 _Stereo_assign_list.Swap_percentage 33.1 _Stereo_assign_list.Deassign_count 39 _Stereo_assign_list.Deassign_percentage 22.3 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 142.736 _Stereo_assign_list.Total_e_high_states 434.725 _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 GLY QA 174 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 3 GLU QB 145 no 60.0 55.5 0.102 0.183 0.082 4 0 no 0.693 0 2 1 4 GLU QB 52 no 85.0 87.8 0.735 0.837 0.102 11 8 no 0.735 0 3 1 4 GLU QG 20 yes 100.0 73.1 0.261 0.357 0.096 16 11 no 0.549 0 3 1 6 ASP QB 72 yes 100.0 98.0 0.196 0.200 0.004 9 0 no 0.084 0 0 1 8 LYS QB 112 yes 100.0 99.6 0.541 0.543 0.002 7 0 no 0.073 0 0 1 8 LYS QG 89 yes 100.0 99.8 2.223 2.227 0.004 8 0 no 0.088 0 0 1 10 PHE QB 43 no 100.0 99.8 4.315 4.323 0.008 11 0 no 0.098 0 0 1 11 LEU QB 76 yes 100.0 99.8 1.158 1.160 0.002 9 1 no 0.082 0 0 1 11 LEU QD 9 no 65.0 25.2 1.865 7.405 5.540 25 5 yes 2.193 32 60 1 12 GLN QE 175 no 100.0 100.0 0.002 0.002 0.000 1 1 no 0.129 0 0 1 12 GLN QG 75 no 100.0 99.7 1.404 1.408 0.004 9 1 no 0.129 0 0 1 13 LYS QB 38 no 100.0 99.9 0.861 0.862 0.001 12 2 no 0.072 0 0 1 13 LYS QD 80 yes 100.0 98.0 0.198 0.202 0.004 9 2 no 0.081 0 0 1 13 LYS QG 88 no 60.0 63.7 0.026 0.040 0.015 8 0 no 0.367 0 0 1 14 PHE QB 39 no 95.0 44.9 1.243 2.768 1.525 12 3 no 0.079 0 0 1 16 SER QB 173 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 17 SER QB 159 no 40.0 52.9 0.053 0.101 0.047 3 0 no 0.664 0 1 1 21 GLN QB 25 yes 90.0 51.5 1.422 2.759 1.337 15 6 no 0.633 0 4 1 21 GLN QE 16 yes 90.0 88.7 1.351 1.523 0.172 16 4 no 0.995 0 4 1 21 GLN QG 37 yes 90.0 15.6 0.260 1.660 1.400 12 2 yes 1.333 1 2 1 22 TYR QB 111 no 100.0 99.8 1.368 1.371 0.003 7 0 no 0.086 0 0 1 24 ARG QD 169 no 35.0 86.8 0.007 0.008 0.001 2 0 no 0.074 0 0 1 24 ARG QG 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 ILE QG 45 yes 100.0 97.7 0.103 0.105 0.002 11 1 no 0.083 0 0 1 26 LYS QD 42 no 85.0 84.1 1.268 1.507 0.240 11 0 yes 1.317 2 3 1 26 LYS QE 71 no 80.0 79.8 1.095 1.372 0.276 9 0 yes 1.484 2 4 1 26 LYS QG 172 no 35.0 31.1 0.039 0.124 0.086 1 0 yes 1.090 1 2 1 27 PHE QB 96 yes 95.0 98.8 0.909 0.920 0.011 8 1 no 0.319 0 0 1 28 PRO QB 95 yes 100.0 97.8 0.961 0.983 0.021 8 1 no 0.105 0 0 1 28 PRO QD 167 yes 100.0 98.5 0.107 0.109 0.002 2 0 no 0.092 0 0 1 28 PRO QG 158 yes 100.0 99.7 0.498 0.500 0.002 3 0 no 0.083 0 0 1 29 LEU QB 51 no 100.0 94.6 1.060 1.120 0.060 11 5 no 0.644 0 1 1 29 LEU QD 5 no 75.0 65.4 9.102 13.915 4.813 32 10 yes 2.579 28 48 1 30 LYS QB 134 no 100.0 97.4 0.654 0.672 0.018 5 1 no 0.352 0 0 1 30 LYS QG 70 no 100.0 99.9 1.484 1.486 0.002 9 0 no 0.086 0 0 1 31 SER QB 157 no 95.0 60.9 0.001 0.002 0.001 3 0 no 0.091 0 0 1 32 PRO QB 110 yes 100.0 99.8 1.993 1.997 0.004 7 0 no 0.083 0 0 1 33 ILE QG 48 yes 100.0 97.1 1.596 1.643 0.047 11 3 no 0.880 0 1 1 35 LEU QB 100 yes 95.0 98.1 2.422 2.468 0.046 8 3 no 0.490 0 0 1 35 LEU QD 7 no 45.0 4.3 0.744 17.437 16.694 29 10 yes 2.675 78 110 1 36 LEU QB 97 yes 100.0 99.6 0.967 0.971 0.004 8 2 no 0.077 0 0 1 37 LYS QB 109 no 100.0 99.5 0.228 0.229 0.001 7 0 no 0.081 0 0 1 37 LYS QD 87 no 95.0 99.2 1.061 1.070 0.009 8 0 no 0.105 0 0 1 37 LYS QG 108 no 40.0 98.8 0.137 0.139 0.002 7 0 no 0.082 0 0 1 38 ASP QB 156 no 60.0 72.1 0.084 0.116 0.032 3 0 no 0.325 0 0 1 39 ASP QB 121 no 85.0 99.1 0.693 0.699 0.006 6 0 no 0.086 0 0 1 40 GLY QA 137 no 100.0 99.6 2.641 2.651 0.011 5 2 no 0.142 0 0 1 41 GLU QB 144 no 60.0 5.1 0.001 0.026 0.024 4 0 no 0.187 0 0 1 41 GLU QG 143 no 35.0 73.7 0.004 0.006 0.002 4 0 no 0.083 0 0 1 43 GLU QG 131 no 80.0 45.8 0.161 0.352 0.191 5 0 yes 1.311 2 3 1 44 GLN QB 124 yes 100.0 99.7 0.217 0.218 0.001 6 1 no 0.068 0 0 1 44 GLN QE 29 yes 95.0 90.9 3.844 4.231 0.387 14 5 no 0.101 0 0 1 46 PHE QB 61 no 100.0 99.9 0.240 0.240 0.000 10 3 no 0.044 0 0 1 47 PRO QG 170 no 50.0 19.1 0.002 0.010 0.008 2 1 no 0.219 0 0 1 48 PHE QB 34 no 45.0 5.6 0.147 2.635 2.488 13 7 no 0.880 0 5 1 50 ARG QB 82 yes 100.0 92.6 1.374 1.484 0.110 9 4 no 0.085 0 0 1 50 ARG QD 148 yes 90.0 67.4 0.117 0.174 0.057 4 3 no 0.776 0 2 1 51 GLU QB 155 no 85.0 97.9 0.110 0.112 0.002 3 0 no 0.218 0 0 1 51 GLU QG 130 no 90.0 98.0 0.263 0.268 0.005 5 0 no 0.105 0 0 1 52 LYS QD 69 yes 80.0 72.8 0.149 0.205 0.056 9 0 no 0.730 0 2 1 52 LYS QE 60 no 85.0 93.3 1.123 1.203 0.081 10 3 yes 1.153 1 1 1 52 LYS QG 74 no 85.0 99.0 0.227 0.230 0.002 9 1 no 0.083 0 0 1 55 LEU QB 79 no 100.0 99.9 1.511 1.512 0.001 9 2 no 0.074 0 0 1 55 LEU QD 2 no 70.0 43.5 11.571 26.629 15.058 40 16 yes 2.587 103 144 1 56 LEU QB 117 no 65.0 40.9 0.313 0.765 0.452 7 3 no 0.048 0 0 1 56 LEU QD 18 no 85.0 87.6 7.043 8.035 0.993 16 7 yes 1.487 6 17 1 57 ASP QB 129 yes 90.0 89.1 0.465 0.521 0.057 5 0 no 0.659 0 1 1 58 GLU QB 128 no 45.0 55.9 0.390 0.697 0.307 5 0 yes 1.178 9 11 1 58 GLU QG 86 no 55.0 68.5 0.166 0.243 0.076 8 0 no 0.900 0 6 1 61 LEU QD 6 no 65.0 34.7 6.143 17.700 11.557 31 12 yes 2.604 112 192 1 62 LYS QB 85 no 95.0 98.2 1.575 1.604 0.029 8 0 no 0.398 0 0 1 63 GLU QG 15 yes 90.0 72.0 0.642 0.892 0.250 16 1 yes 1.253 2 5 1 64 GLY QA 142 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.053 0 0 1 65 ARG QD 73 no 70.0 85.7 0.430 0.501 0.072 9 1 yes 1.165 2 12 1 65 ARG QG 166 no 40.0 7.6 0.019 0.244 0.225 2 0 no 0.927 0 7 1 68 GLU QB 27 no 100.0 98.4 2.711 2.756 0.045 14 3 no 0.355 0 0 1 68 GLU QG 84 yes 85.0 83.3 0.787 0.945 0.158 8 0 yes 1.023 1 3 1 70 GLU QB 154 no 100.0 100.0 0.089 0.089 0.000 3 0 no 0.511 0 1 1 70 GLU QG 165 no 70.0 100.0 0.040 0.040 0.000 2 0 no 0.003 0 0 1 71 GLY QA 162 no 50.0 29.6 0.097 0.328 0.231 3 2 yes 0.855 0 10 1 72 GLY QA 94 no 55.0 77.3 0.148 0.192 0.043 8 1 no 0.467 0 0 1 74 TYR QB 31 yes 100.0 99.7 1.598 1.603 0.005 13 0 no 0.094 0 0 1 75 ILE QG 23 no 95.0 94.5 2.392 2.530 0.138 15 2 no 0.958 0 3 1 76 SER QB 127 no 65.0 72.0 0.249 0.345 0.097 5 0 no 0.704 0 2 1 77 HIS QB 113 no 95.0 87.0 0.947 1.088 0.142 7 1 no 0.094 0 0 1 78 PHE QB 126 no 60.0 61.4 0.141 0.229 0.088 5 0 yes 0.638 0 12 1 80 VAL QG 11 no 45.0 41.0 4.140 10.086 5.946 22 6 yes 1.854 30 63 1 81 ASN QB 65 yes 90.0 27.5 0.110 0.399 0.289 10 4 no 0.436 0 0 1 81 ASN QD 147 no 100.0 97.2 0.096 0.099 0.003 4 2 no 0.436 0 0 1 83 PRO QB 171 yes 100.0 99.9 0.259 0.259 0.000 1 0 no 0.048 0 0 1 83 PRO QD 107 no 100.0 99.8 0.579 0.580 0.001 7 0 no 0.091 0 0 1 85 HIS QB 44 yes 95.0 90.2 0.984 1.092 0.107 11 1 no 0.329 0 0 1 86 LYS QB 115 yes 100.0 99.9 3.321 3.325 0.004 7 2 no 0.102 0 0 1 86 LYS QD 153 no 35.0 100.0 0.131 0.131 0.000 3 0 no 0.000 0 0 1 86 LYS QE 120 no 70.0 78.3 1.085 1.385 0.300 6 0 yes 1.256 2 7 1 86 LYS QG 22 no 100.0 93.2 3.383 3.631 0.248 15 1 no 0.084 0 0 1 87 GLU QB 161 yes 85.0 58.7 0.755 1.288 0.532 3 2 no 0.000 0 0 1 87 GLU QG 58 yes 95.0 85.5 1.406 1.644 0.238 10 2 yes 1.259 2 2 1 88 PHE QB 64 yes 100.0 10.6 0.369 3.475 3.106 10 4 no 0.000 0 0 1 89 GLU QB 119 no 45.0 19.3 0.005 0.027 0.022 6 0 no 0.360 0 0 1 89 GLU QG 57 no 95.0 94.7 0.444 0.469 0.025 10 2 no 0.569 0 1 1 91 GLY QA 54 no 100.0 97.9 0.396 0.404 0.009 10 0 no 0.096 0 0 1 92 TYR QB 99 yes 100.0 99.5 0.481 0.484 0.002 8 3 no 0.000 0 0 1 93 ASP QB 55 no 80.0 98.1 0.656 0.669 0.013 10 1 no 0.330 0 0 1 94 GLU QB 152 yes 95.0 93.7 0.551 0.588 0.037 3 0 no 0.725 0 1 1 95 SER QB 63 no 80.0 37.9 0.703 1.855 1.152 10 4 yes 2.198 3 9 1 96 GLU QB 116 no 55.0 8.3 0.131 1.579 1.448 7 3 yes 1.409 9 12 1 96 GLU QG 164 no 75.0 65.1 0.107 0.165 0.058 2 0 no 0.655 0 1 1 97 PRO QB 106 yes 100.0 99.3 0.499 0.503 0.004 7 0 no 0.086 0 0 1 97 PRO QD 146 no 100.0 99.7 0.549 0.550 0.002 4 2 no 0.000 0 0 1 98 SER QB 141 yes 75.0 57.1 0.232 0.406 0.174 4 0 yes 1.209 2 3 1 99 LEU QB 136 no 100.0 100.0 0.066 0.066 0.000 5 2 no 0.821 0 1 1 99 LEU QD 10 no 65.0 60.5 10.390 17.186 6.796 24 9 yes 3.009 98 147 1 100 ARG QB 33 yes 95.0 94.8 0.257 0.271 0.014 13 6 no 0.273 0 0 1 100 ARG QD 103 no 70.0 43.8 0.303 0.692 0.389 8 5 yes 1.313 2 7 1 100 ARG QG 93 yes 100.0 99.5 0.380 0.382 0.002 8 1 no 0.075 0 0 1 101 VAL QG 8 yes 85.0 90.8 10.037 11.053 1.016 26 6 yes 1.347 6 12 1 102 VAL QG 13 yes 100.0 96.9 17.351 17.901 0.550 18 7 yes 1.442 2 4 1 103 PHE QB 59 yes 80.0 12.8 0.243 1.896 1.653 10 3 no 0.071 0 0 1 104 GLU QB 118 yes 100.0 99.8 0.510 0.511 0.001 6 0 no 0.084 0 0 1 104 GLU QG 32 no 90.0 59.5 0.065 0.110 0.045 13 2 no 0.727 0 1 1 105 LEU QB 12 yes 95.0 97.2 0.204 0.209 0.006 18 4 no 0.140 0 0 1 105 LEU QD 1 no 95.0 89.0 10.655 11.973 1.318 42 15 yes 1.610 5 8 1 107 ASP QB 53 yes 100.0 98.6 0.366 0.372 0.005 10 0 no 0.094 0 0 1 108 GLY QA 26 yes 100.0 96.4 1.199 1.244 0.045 15 10 no 0.549 0 3 1 109 LYS QB 151 yes 75.0 84.7 0.104 0.123 0.019 3 0 no 0.438 0 0 1 109 LYS QG 105 no 45.0 9.7 0.012 0.118 0.107 7 0 no 0.592 0 5 1 110 TRP QB 104 yes 100.0 100.0 0.328 0.328 0.000 7 0 no 0.000 0 0 1 112 VAL QG 35 yes 100.0 99.6 4.085 4.101 0.016 12 1 no 0.088 0 0 1 114 ASP QB 47 no 85.0 95.7 0.714 0.746 0.032 11 3 no 0.594 0 1 1 115 CYS QB 30 no 100.0 95.1 2.902 3.050 0.148 14 6 no 0.079 0 0 1 116 TYR QB 81 no 35.0 86.6 0.029 0.033 0.004 9 4 no 0.273 0 0 1 117 ASN QB 98 yes 80.0 5.1 0.326 6.427 6.101 8 3 no 0.477 0 0 1 117 ASN QD 66 no 70.0 15.5 0.314 2.027 1.714 10 5 no 0.949 0 6 1 118 ASP QB 150 no 45.0 55.8 0.003 0.005 0.002 3 0 no 0.122 0 0 1 119 TRP QB 92 no 100.0 95.8 0.756 0.789 0.033 8 1 no 0.102 0 0 1 120 TYR QB 78 no 100.0 99.9 3.045 3.047 0.003 9 2 no 0.084 0 0 1 120 TYR QE 28 no 80.0 75.6 36.914 48.802 11.889 14 5 yes 4.233 32 36 1 121 ASN QB 133 no 80.0 94.1 0.064 0.068 0.004 5 1 no 0.344 0 0 1 121 ASN QD 114 yes 80.0 74.7 1.506 2.016 0.509 7 2 yes 1.026 1 3 1 122 PHE QB 140 no 95.0 93.4 1.020 1.093 0.072 4 0 yes 1.115 1 1 1 123 ASP QB 149 no 100.0 86.6 0.004 0.004 0.001 3 0 no 0.189 0 0 1 124 LEU QB 50 no 65.0 80.4 1.762 2.191 0.429 11 5 yes 2.148 7 10 1 124 LEU QD 19 no 85.0 89.8 10.054 11.195 1.140 16 9 yes 1.596 2 9 1 125 PRO QB 139 no 100.0 99.7 0.825 0.827 0.003 4 0 no 0.077 0 0 1 125 PRO QD 102 yes 100.0 96.6 3.862 4.000 0.138 8 4 no 0.514 0 1 1 125 PRO QG 160 no 30.0 65.2 0.110 0.169 0.059 3 1 no 0.558 0 1 1 126 ILE QG 49 no 100.0 64.9 2.726 4.201 1.474 11 5 no 0.115 0 0 1 127 ASN QB 123 no 100.0 99.6 1.192 1.198 0.005 6 1 no 0.095 0 0 1 127 ASN QD 91 no 45.0 97.0 0.034 0.035 0.001 8 1 no 0.084 0 0 1 128 GLU QB 101 yes 95.0 28.0 1.151 4.110 2.959 8 4 no 0.514 0 1 1 129 LEU QB 83 no 100.0 99.0 2.828 2.857 0.030 9 5 no 0.456 0 0 1 129 LEU QD 4 no 65.0 53.7 7.614 14.172 6.558 33 13 yes 3.909 66 122 1 130 GLU QG 122 no 100.0 93.7 0.040 0.043 0.003 6 1 no 0.456 0 0 1 131 GLU QB 138 no 100.0 99.5 0.173 0.174 0.001 4 0 no 0.072 0 0 1 131 GLU QG 163 no 65.0 18.9 0.038 0.200 0.162 2 0 no 0.750 0 5 1 133 ILE QG 56 yes 100.0 56.3 2.943 5.228 2.285 10 2 no 0.080 0 0 1 134 GLN QG 41 no 85.0 70.2 0.346 0.492 0.147 11 0 no 0.750 0 6 1 136 VAL QG 3 no 55.0 49.4 5.923 11.993 6.069 33 7 yes 4.348 79 148 1 137 GLN QE 46 no 85.0 78.9 1.304 1.652 0.349 11 3 no 0.402 0 0 1 138 GLU QB 68 no 100.0 99.5 1.894 1.904 0.009 9 0 no 0.087 0 0 1 139 GLU QG 21 no 60.0 50.8 0.855 1.684 0.829 15 0 yes 1.395 7 14 1 140 ASN QB 77 no 100.0 42.7 0.543 1.271 0.728 9 2 no 0.083 0 0 1 140 ASN QD 17 no 50.0 1.2 0.021 1.780 1.759 16 5 no 0.683 0 7 1 141 LYS QG 67 no 70.0 96.8 0.480 0.495 0.016 9 0 yes 1.274 6 7 1 143 PHE QB 36 yes 100.0 22.5 0.180 0.798 0.618 12 2 no 0.093 0 0 1 144 GLU QB 135 yes 90.0 39.9 0.243 0.609 0.366 5 2 no 0.483 0 0 1 144 GLU QG 14 no 100.0 76.8 6.156 8.011 1.855 17 2 no 0.458 0 0 1 145 GLU QB 62 no 100.0 99.7 3.235 3.243 0.008 10 4 no 0.079 0 0 1 145 GLU QG 132 no 95.0 98.0 0.357 0.365 0.007 5 1 no 0.370 0 0 1 146 LEU QB 90 no 100.0 99.9 3.212 3.214 0.002 8 1 no 0.079 0 0 1 146 LEU QD 24 no 70.0 73.0 6.303 8.633 2.330 15 4 yes 1.850 21 24 1 147 HIS QB 40 no 100.0 99.9 2.617 2.620 0.003 11 0 no 0.078 0 0 1 148 PRO QD 125 yes 100.0 99.6 0.564 0.566 0.002 5 0 no 0.071 0 0 stop_ save_
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