NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
520319 | 2lbs | 17574 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lbs save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 177 _Stereo_assign_list.Swap_count 7 _Stereo_assign_list.Swap_percentage 4.0 _Stereo_assign_list.Deassign_count 8 _Stereo_assign_list.Deassign_percentage 4.5 _Stereo_assign_list.Model_count 16 _Stereo_assign_list.Total_e_low_states 32.518 _Stereo_assign_list.Total_e_high_states 177.636 _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 G Q2 176 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 2 G Q5' 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0 1 3 G Q2 106 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0 1 3 G Q5' 163 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.162 0 0 1 4 A Q5' 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0 1 4 A Q6 105 no 100.0 100.0 1.784 1.784 0.000 4 0 no 0.024 0 0 1 5 U Q5' 104 yes 100.0 100.0 0.638 0.638 0.000 4 0 no 0.000 0 0 1 6 A Q5' 161 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.087 0 0 1 6 A Q6 103 no 100.0 100.0 1.901 1.901 0.000 4 0 no 0.052 0 0 1 7 C Q4 102 no 100.0 100.0 1.651 1.651 0.000 4 0 no 0.000 0 0 1 7 C Q5' 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0 1 8 C Q4 78 no 100.0 100.0 1.439 1.439 0.000 5 0 no 0.019 0 0 1 8 C Q5' 159 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.057 0 0 1 9 A Q5' 125 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.082 0 0 1 9 A Q6 60 no 100.0 100.0 1.284 1.284 0.000 7 0 no 0.030 0 0 1 10 U Q5' 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0 1 11 G Q2 157 no 100.0 100.0 0.235 0.235 0.000 2 0 no 0.000 0 0 1 11 G Q5' 156 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.098 0 0 1 12 U Q5' 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 U Q5' 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 C Q4 101 no 100.0 100.0 1.553 1.553 0.000 4 0 no 0.043 0 0 1 14 C Q5' 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 A Q5' 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 A Q5' 175 no 37.5 100.0 0.220 0.220 0.000 1 0 no 0.000 0 0 1 17 G Q5' 174 yes 100.0 100.0 0.385 0.385 0.000 1 0 no 0.000 0 0 1 19 G Q2 173 no 87.5 100.0 0.205 0.205 0.000 1 0 no 0.000 0 0 1 19 G Q5' 100 yes 100.0 100.0 0.662 0.662 0.000 4 0 no 0.047 0 0 1 20 A Q5' 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0 1 20 A Q6 124 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 21 A Q5' 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 A Q6 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0 1 22 C Q4 98 no 100.0 100.0 2.918 2.918 0.000 4 0 no 0.032 0 0 1 22 C Q5' 97 yes 100.0 100.0 0.688 0.688 0.000 4 0 no 0.042 0 0 1 23 G Q2 172 no 100.0 100.0 1.212 1.212 0.000 1 0 no 0.000 0 0 1 23 G Q5' 150 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0 1 24 U Q5' 149 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.125 0 0 1 25 G Q2 123 no 100.0 99.9 0.233 0.233 0.000 3 0 no 0.040 0 0 1 25 G Q5' 148 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.124 0 0 1 26 G Q2 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 G Q5' 147 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.080 0 0 1 27 U Q5' 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 A Q5' 145 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.133 0 0 1 28 A Q6 69 no 100.0 100.0 1.871 1.871 0.000 6 0 no 0.038 0 0 1 29 U Q5' 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 C Q4 77 no 100.0 100.0 1.382 1.383 0.000 5 0 no 0.038 0 0 1 30 C Q5' 122 yes 100.0 100.0 1.634 1.634 0.000 3 0 no 0.000 0 0 1 31 U Q5' 143 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0 1 32 C Q4 142 no 100.0 100.0 1.756 1.756 0.000 2 0 no 0.010 0 0 1 32 C Q5' 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0 2 3 LEU QB 64 no 56.3 99.8 0.314 0.315 0.001 7 4 no 0.076 0 0 2 3 LEU QD 9 no 100.0 99.9 2.220 2.221 0.001 20 5 no 0.074 0 0 2 4 ASP QB 72 no 18.8 93.5 0.007 0.008 0.001 6 1 no 0.070 0 0 2 5 MET QB 80 no 43.8 99.9 0.514 0.515 0.000 5 1 no 0.069 0 0 2 6 ASN QB 42 no 81.3 100.0 0.236 0.236 0.000 11 6 no 0.028 0 0 2 6 ASN QD 36 no 100.0 0.0 0.000 0.011 0.011 12 6 no 0.305 0 0 2 8 LYS QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 8 LYS QD 177 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 2 8 LYS QE 134 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0 2 8 LYS QG 166 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 2 9 ARG QB 131 no 6.3 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0 2 10 GLN QB 12 no 68.8 98.7 0.167 0.169 0.002 17 6 no 0.087 0 0 2 10 GLN QE 19 no 18.8 85.9 0.004 0.004 0.001 15 10 no 0.052 0 0 2 10 GLN QG 27 no 100.0 99.5 1.422 1.430 0.007 13 8 no 0.133 0 0 2 11 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0 2 11 LEU QD 8 no 100.0 99.8 5.224 5.234 0.010 23 6 no 0.133 0 0 2 12 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 2 12 TYR QD 119 no 100.0 100.0 3.561 3.561 0.000 4 3 no 0.000 0 0 2 12 TYR QE 118 no 100.0 100.0 2.834 2.834 0.000 4 3 no 0.000 0 0 2 13 SER QB 130 no 43.8 100.0 0.035 0.035 0.000 3 1 no 0.000 0 0 2 14 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.005 0 0 2 14 LEU QD 26 no 37.5 95.5 0.318 0.333 0.015 13 6 no 0.196 0 0 2 15 ILE QG 84 no 12.5 74.8 0.003 0.004 0.001 5 2 no 0.105 0 0 2 16 GLY QA 129 no 87.5 58.5 0.038 0.065 0.027 3 1 no 0.000 0 0 2 17 TYR QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 17 TYR QD 62 no 81.3 91.2 5.570 6.109 0.539 7 3 yes 1.418 4 7 2 17 TYR QE 83 no 75.0 85.8 6.071 7.074 1.003 5 2 yes 1.817 7 8 2 20 LEU QD 17 no 75.0 33.2 1.266 3.816 2.550 15 4 yes 2.513 14 15 2 21 ARG QB 50 no 6.3 96.0 0.011 0.011 0.000 9 4 no 0.056 0 0 2 21 ARG QD 89 no 81.3 100.0 0.822 0.822 0.000 5 3 no 0.043 0 0 2 21 ARG QG 49 no 100.0 0.0 0.000 0.001 0.001 9 4 no 0.062 0 0 2 22 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 2 22 LEU QD 1 no 68.8 19.9 1.464 7.354 5.890 44 16 yes 2.832 21 23 2 23 HIS QB 56 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.000 0 0 2 24 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 2 24 TYR QD 115 yes 100.0 100.0 2.514 2.514 0.000 4 2 no 0.000 0 0 2 24 TYR QE 65 yes 100.0 99.0 8.784 8.873 0.089 7 5 no 0.019 0 0 2 25 VAL QG 11 no 93.8 99.8 1.134 1.137 0.002 17 0 no 0.133 0 0 2 27 VAL QG 25 no 100.0 100.0 4.732 4.732 0.000 13 1 no 0.054 0 0 2 28 LYS QB 111 no 68.8 99.9 0.494 0.495 0.000 4 1 no 0.054 0 0 2 29 LYS QB 171 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 29 LYS QE 170 no 43.8 100.0 0.231 0.231 0.000 1 0 no 0.000 0 0 2 30 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0 2 30 PRO QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 33 VAL QG 30 no 100.0 99.7 6.746 6.768 0.022 12 2 no 0.160 0 0 2 34 ASP QB 39 no 75.0 97.6 0.131 0.135 0.003 11 2 no 0.092 0 0 2 35 PRO QB 94 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.083 0 0 2 35 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 2 35 PRO QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 36 ASN QB 33 no 100.0 100.0 0.000 0.000 0.000 12 4 no 0.034 0 0 2 36 ASN QD 63 no 25.0 99.7 0.098 0.098 0.000 7 4 no 0.046 0 0 2 37 SER QB 110 no 93.8 100.0 0.100 0.100 0.000 4 1 no 0.001 0 0 2 39 VAL QG 3 no 100.0 48.2 7.053 14.638 7.585 35 6 no 0.088 0 0 2 41 CYS QB 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 2 42 ARG QB 169 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 42 ARG QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 43 VAL QG 5 no 100.0 98.4 1.087 1.104 0.018 28 3 no 0.256 0 0 2 44 GLY QA 22 no 12.5 99.2 0.167 0.168 0.001 14 10 no 0.062 0 0 2 45 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 2 46 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 48 VAL QG 6 no 93.8 99.8 4.555 4.564 0.009 26 0 no 0.292 0 0 2 49 LEU QB 168 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 49 LEU QD 2 no 100.0 99.9 9.182 9.190 0.009 35 6 no 0.137 0 0 2 50 GLY QA 71 no 87.5 95.4 0.200 0.210 0.010 6 1 no 0.232 0 0 2 52 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 53 VAL QG 44 no 100.0 99.9 0.470 0.471 0.001 10 1 no 0.064 0 0 2 54 GLY QA 13 no 6.3 91.0 0.009 0.010 0.001 16 2 no 0.074 0 0 2 55 ARG QB 128 no 31.3 99.9 0.183 0.183 0.000 3 1 no 0.052 0 0 2 55 ARG QD 82 no 62.5 100.0 0.342 0.342 0.000 5 2 no 0.026 0 0 2 56 ASN QB 109 no 100.0 99.9 1.794 1.796 0.001 4 1 no 0.112 0 0 2 56 ASN QD 167 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.169 0 0 2 57 ILE QG 108 no 68.8 98.4 0.163 0.165 0.003 4 1 no 0.126 0 0 2 58 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0 2 58 LYS QD 35 no 50.0 99.5 0.492 0.495 0.003 12 6 no 0.126 0 0 2 58 LYS QE 92 no 50.0 99.9 0.074 0.074 0.000 5 4 no 0.027 0 0 2 58 LYS QG 88 no 43.8 99.3 0.099 0.099 0.001 5 3 no 0.082 0 0 2 59 ILE QG 31 no 93.8 99.0 0.838 0.847 0.009 12 3 no 0.212 0 0 2 61 GLY QA 79 no 100.0 100.0 0.011 0.011 0.000 5 1 no 0.170 0 0 2 63 ARG QB 87 no 100.0 99.6 1.660 1.667 0.007 5 3 no 0.212 0 0 2 63 ARG QD 165 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 2 66 GLU QB 41 no 100.0 99.9 1.612 1.613 0.001 11 4 no 0.090 0 0 2 66 GLU QG 18 no 93.8 100.0 1.158 1.158 0.000 15 5 no 0.044 0 0 2 67 ASN QB 54 no 18.8 37.7 0.001 0.002 0.001 8 2 no 0.090 0 0 2 67 ASN QD 23 no 50.0 99.0 0.119 0.120 0.001 13 0 no 0.089 0 0 2 69 LEU QB 121 no 62.5 100.0 0.015 0.015 0.000 3 0 no 0.000 0 0 2 69 LEU QD 15 no 100.0 100.0 4.066 4.067 0.000 16 4 no 0.029 0 0 2 70 ARG QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 70 ARG QD 81 no 93.8 100.0 1.193 1.193 0.000 5 2 no 0.029 0 0 2 70 ARG QG 43 no 37.5 100.0 0.242 0.243 0.000 10 1 no 0.030 0 0 2 71 ASP QB 24 no 68.8 14.5 0.001 0.003 0.003 13 1 no 0.107 0 0 2 72 LYS QB 48 no 100.0 99.6 0.328 0.330 0.001 9 4 no 0.068 0 0 2 72 LYS QD 132 no 18.8 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0 2 72 LYS QE 58 no 100.0 99.9 3.742 3.745 0.003 8 4 no 0.066 0 0 2 72 LYS QG 61 no 100.0 98.0 0.015 0.015 0.000 7 3 no 0.049 0 0 2 73 LYS QB 113 no 100.0 91.1 0.018 0.020 0.002 4 2 no 0.170 0 0 2 73 LYS QD 86 no 100.0 99.9 0.981 0.982 0.001 5 3 no 0.057 0 0 2 73 LYS QE 91 no 100.0 99.9 0.237 0.237 0.000 5 4 no 0.049 0 0 2 73 LYS QG 85 no 31.3 100.0 0.015 0.015 0.000 5 3 no 0.000 0 0 2 74 MET QB 38 no 100.0 100.0 1.453 1.453 0.000 11 1 no 0.040 0 0 2 74 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.070 0 0 2 75 LEU QB 32 no 100.0 99.7 1.223 1.226 0.003 12 4 no 0.116 0 0 2 75 LEU QD 4 no 100.0 99.7 1.281 1.285 0.004 29 8 no 0.158 0 0 2 76 ASP QB 10 no 100.0 96.2 0.118 0.123 0.005 18 0 no 0.069 0 0 2 77 PHE QB 120 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 2 77 PHE QD 117 no 100.0 99.9 2.738 2.741 0.004 4 3 no 0.000 0 0 2 77 PHE QE 90 no 93.8 96.8 6.390 6.601 0.211 5 4 yes 1.393 1 2 2 78 TYR QB 16 no 100.0 100.0 0.293 0.293 0.000 15 0 no 0.027 0 0 2 78 TYR QD 28 no 56.3 17.5 1.215 6.924 5.710 13 9 yes 2.149 18 28 2 78 TYR QE 37 no 56.3 28.0 2.610 9.330 6.720 12 9 yes 2.121 13 24 2 80 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 2 80 LYS QD 112 no 62.5 100.0 0.240 0.240 0.000 4 2 no 0.023 0 0 2 80 LYS QE 74 no 93.8 100.0 1.349 1.349 0.000 6 4 no 0.009 0 0 2 80 LYS QG 51 no 37.5 100.0 0.254 0.254 0.000 9 5 no 0.000 0 0 2 81 GLN QB 34 no 93.8 49.0 0.466 0.952 0.486 12 5 yes 1.906 1 5 2 81 GLN QE 47 no 100.0 100.0 0.222 0.222 0.000 9 4 no 0.000 0 0 2 81 GLN QG 57 no 43.8 4.0 0.062 1.529 1.467 8 4 no 0.143 0 0 2 82 ARG QB 46 no 87.5 99.9 0.888 0.889 0.001 9 4 no 0.107 0 0 2 82 ARG QD 14 no 12.5 0.1 0.000 0.004 0.004 16 4 no 0.107 0 0 2 85 ILE QG 20 no 81.3 96.2 0.199 0.207 0.008 14 0 no 0.145 0 0 2 86 PRO QB 59 no 68.8 100.0 0.006 0.006 0.000 8 5 no 0.000 0 0 2 86 PRO QD 7 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.000 0 0 2 86 PRO QG 45 no 100.0 100.0 0.005 0.005 0.000 10 3 no 0.192 0 0 2 87 ARG QB 40 no 100.0 97.7 0.000 0.000 0.000 11 3 no 0.059 0 0 2 87 ARG QD 116 no 25.0 100.0 0.031 0.031 0.000 4 3 no 0.000 0 0 2 87 ARG QG 73 no 93.8 99.9 1.041 1.042 0.001 6 3 no 0.050 0 0 2 88 SER QB 126 no 43.8 100.0 0.180 0.180 0.000 3 1 no 0.000 0 0 2 89 GLU QB 66 no 31.3 100.0 0.015 0.015 0.000 6 0 no 0.000 0 0 2 90 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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