NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
424782 | 2g2b | 6980 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2g2b save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 225 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.453 _Stereo_assign_list.Total_e_high_states 139.781 _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 LEU QB 221 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 3 LEU QD 220 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 4 GLU QB 163 no 40.0 100.0 0.021 0.021 0.000 3 1 no 0.000 0 0 1 4 GLU QG 202 no 60.0 100.0 0.033 0.033 0.000 2 1 no 0.000 0 0 1 5 SER QB 219 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 8 ARG QB 162 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 8 ARG QD 205 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 8 ARG QG 161 no 100.0 100.0 0.001 0.001 0.000 3 1 no 0.100 0 0 1 9 ASP QB 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 LEU QB 160 no 20.0 65.4 0.003 0.005 0.002 3 1 no 0.178 0 0 1 10 LEU QD 201 no 5.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 11 GLN QG 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 GLY QA 192 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 GLY QA 137 no 50.0 96.9 0.162 0.167 0.005 4 1 no 0.278 0 0 1 14 LYS QB 136 no 60.0 99.5 0.151 0.151 0.001 4 1 no 0.104 0 0 1 14 LYS QD 159 no 95.0 97.3 0.138 0.142 0.004 3 1 no 0.142 0 0 1 14 LYS QG 158 no 95.0 99.9 0.096 0.096 0.000 3 1 no 0.036 0 0 1 16 PHE QB 153 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 17 GLY QA 152 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.100 0 0 1 18 LEU QB 109 no 95.0 100.0 2.088 2.088 0.001 5 0 no 0.087 0 0 1 18 LEU QD 128 no 100.0 100.0 4.684 4.684 0.001 4 0 no 0.070 0 0 1 19 LEU QB 67 no 100.0 99.9 1.631 1.633 0.002 8 7 no 0.081 0 0 1 19 LEU QD 21 no 100.0 99.9 6.104 6.111 0.007 13 10 no 0.162 0 0 1 20 LYS QB 191 no 40.0 100.0 0.037 0.037 0.000 2 0 no 0.000 0 0 1 22 GLN QB 49 no 45.0 97.6 0.016 0.017 0.000 10 6 no 0.057 0 0 1 22 GLN QE 22 no 100.0 99.9 1.350 1.352 0.002 13 11 no 0.076 0 0 1 22 GLN QG 38 no 60.0 99.6 0.936 0.940 0.004 11 7 no 0.136 0 0 1 23 GLN QB 66 no 5.0 100.0 0.000 0.000 0.000 8 5 no 0.000 0 0 1 23 GLN QE 7 no 100.0 48.0 0.005 0.011 0.006 24 19 no 0.172 0 0 1 23 GLN QG 20 no 100.0 99.5 3.160 3.178 0.017 13 9 no 0.192 0 0 1 24 GLU QB 151 no 30.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0 1 24 GLU QG 200 no 20.0 99.4 0.047 0.047 0.000 2 1 no 0.060 0 0 1 25 GLU QG 218 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 26 ARG QB 150 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 26 ARG QD 217 no 5.0 100.0 0.012 0.012 0.000 1 0 no 0.000 0 0 1 26 ARG QG 116 no 55.0 99.7 0.342 0.343 0.001 5 1 no 0.123 0 0 1 27 LEU QB 75 no 20.0 100.0 0.003 0.003 0.000 7 1 no 0.000 0 0 1 27 LEU QD 2 no 100.0 99.8 16.961 17.001 0.040 48 13 no 0.196 0 0 1 28 ASP QB 72 no 5.0 100.0 0.003 0.003 0.000 7 0 no 0.000 0 0 1 29 GLU QB 135 no 5.0 98.2 0.016 0.016 0.000 4 1 no 0.068 0 0 1 29 GLU QG 99 no 40.0 99.3 0.181 0.182 0.001 6 1 no 0.123 0 0 1 30 ILE QG 115 no 100.0 99.2 0.180 0.181 0.001 5 1 no 0.076 0 0 1 31 ASN QB 33 no 15.0 100.0 0.006 0.006 0.000 11 3 no 0.000 0 0 1 31 ASN QD 32 no 100.0 98.5 0.211 0.214 0.003 11 3 no 0.125 0 0 1 32 LYS QB 134 no 100.0 100.0 0.568 0.568 0.000 4 1 no 0.050 0 0 1 32 LYS QG 96 no 90.0 99.9 0.444 0.444 0.000 6 0 no 0.081 0 0 1 33 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0 1 33 GLN QE 10 no 90.0 99.7 1.001 1.004 0.003 17 8 no 0.075 0 0 1 33 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0 1 34 PHE QB 8 no 100.0 0.0 0.000 0.000 0.000 20 7 no 0.046 0 0 1 35 LEU QB 42 no 100.0 0.0 0.000 0.001 0.001 10 1 no 0.085 0 0 1 35 LEU QD 84 no 65.0 97.9 0.395 0.404 0.008 7 2 no 0.192 0 0 1 36 ASP QB 71 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.069 0 0 1 37 ASP QB 31 no 100.0 100.0 0.000 0.000 0.000 11 3 no 0.088 0 0 1 38 PRO QB 60 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.081 0 0 1 38 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0 1 39 LYS QB 45 no 0.0 0.0 0.000 0.001 0.001 10 2 no 0.117 0 0 1 39 LYS QD 89 no 85.0 99.8 0.250 0.251 0.000 7 4 no 0.068 0 0 1 39 LYS QE 90 no 95.0 99.4 0.723 0.727 0.004 7 5 no 0.230 0 0 1 39 LYS QG 65 no 95.0 69.1 0.000 0.000 0.000 8 4 no 0.027 0 0 1 40 TYR QB 19 no 20.0 97.5 0.020 0.021 0.001 13 5 no 0.102 0 0 1 41 SER QB 190 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 SER QB 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 ASP QB 35 no 5.0 33.9 0.003 0.010 0.007 11 4 no 0.221 0 0 1 44 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0 1 44 GLU QG 133 no 25.0 100.0 0.003 0.003 0.000 4 1 no 0.000 0 0 1 45 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 46 LEU QB 59 no 100.0 100.0 0.005 0.005 0.000 8 2 no 0.125 0 0 1 46 LEU QD 5 no 100.0 99.6 3.527 3.540 0.013 32 15 no 0.316 0 0 1 47 PRO QB 157 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 47 PRO QD 64 no 75.0 100.0 0.073 0.073 0.000 8 4 no 0.000 0 0 1 47 PRO QG 132 no 100.0 99.8 0.493 0.494 0.001 4 1 no 0.070 0 0 1 48 SER QB 188 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 LYS QB 187 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 LYS QD 186 no 45.0 99.9 0.265 0.266 0.000 2 0 no 0.061 0 0 1 49 LYS QG 94 no 5.0 99.3 0.000 0.000 0.000 6 0 no 0.007 0 0 1 50 LEU QB 62 no 25.0 100.0 0.001 0.001 0.000 8 3 no 0.000 0 0 1 50 LEU QD 9 no 100.0 100.0 2.204 2.205 0.001 18 10 no 0.073 0 0 1 51 GLU QB 114 no 60.0 96.9 0.087 0.089 0.003 5 1 no 0.125 0 0 1 51 GLU QG 127 no 25.0 97.6 0.004 0.004 0.000 4 0 no 0.041 0 0 1 52 GLY QA 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 PHE QB 34 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.028 0 0 1 54 LYS QB 184 no 60.0 75.8 0.017 0.023 0.006 2 0 no 0.158 0 0 1 54 LYS QD 149 no 80.0 99.9 0.860 0.860 0.001 3 0 no 0.087 0 0 1 54 LYS QG 148 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 55 GLU QB 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 GLU QG 182 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 LYS QB 83 no 10.0 94.2 0.008 0.008 0.000 7 2 no 0.056 0 0 1 56 LYS QE 204 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 56 LYS QG 25 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.142 0 0 1 57 TYR QB 70 no 75.0 99.9 0.054 0.054 0.000 7 0 no 0.036 0 0 1 58 MET QB 143 no 90.0 99.8 0.665 0.666 0.001 4 2 no 0.137 0 0 1 58 MET QG 53 no 95.0 99.0 1.252 1.265 0.013 9 5 no 0.201 0 0 1 59 GLU QB 131 no 35.0 99.9 0.486 0.487 0.001 4 1 no 0.090 0 0 1 59 GLU QG 74 no 20.0 82.1 0.024 0.029 0.005 7 1 no 0.153 0 0 1 60 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0 1 61 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 62 LEU QB 12 no 100.0 0.0 0.000 0.007 0.007 16 8 no 0.139 0 0 1 62 LEU QD 3 no 100.0 98.9 5.008 5.061 0.053 43 14 no 0.236 0 0 1 63 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 63 ASN QD 26 no 80.0 0.5 0.000 0.004 0.004 12 6 no 0.118 0 0 1 64 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 65 ASN QD 118 no 95.0 99.9 0.774 0.775 0.001 5 4 no 0.088 0 0 1 66 GLY QA 37 no 100.0 100.0 0.002 0.002 0.000 11 7 no 0.114 0 0 1 67 ASP QB 58 no 95.0 99.8 0.768 0.770 0.002 8 2 no 0.106 0 0 1 68 ILE QG 44 no 90.0 99.4 0.325 0.326 0.002 10 2 no 0.085 0 0 1 69 ASP QB 27 no 70.0 99.5 1.401 1.407 0.006 11 0 no 0.167 0 0 1 70 ILE QG 107 no 100.0 0.0 0.000 0.003 0.003 5 0 no 0.123 0 0 1 71 MET QB 100 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 71 MET QG 82 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0 1 72 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 73 LEU QB 41 no 100.0 99.5 0.240 0.241 0.001 10 1 no 0.096 0 0 1 73 LEU QD 16 no 100.0 99.9 6.851 6.857 0.005 13 2 no 0.159 0 0 1 74 LYS QB 106 no 5.0 97.7 0.001 0.001 0.000 5 0 no 0.023 0 0 1 74 LYS QD 181 no 75.0 99.1 0.428 0.432 0.004 2 0 no 0.274 0 0 1 74 LYS QE 104 no 90.0 98.6 0.933 0.946 0.013 6 4 no 0.215 0 0 1 74 LYS QG 52 no 70.0 99.5 0.872 0.877 0.005 9 3 no 0.146 0 0 1 75 ARG QB 156 no 5.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 75 ARG QD 164 no 5.0 79.8 0.008 0.011 0.002 3 2 no 0.148 0 0 1 75 ARG QG 199 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 76 MET QB 113 no 5.0 97.3 0.005 0.005 0.000 5 1 no 0.046 0 0 1 77 LEU QB 81 no 100.0 100.0 0.001 0.001 0.000 7 2 no 0.096 0 0 1 77 LEU QD 40 no 100.0 99.7 1.264 1.268 0.003 10 1 no 0.143 0 0 1 78 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 78 GLU QG 80 no 65.0 99.0 0.639 0.646 0.006 7 2 no 0.146 0 0 1 79 LYS QB 180 no 45.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0 1 79 LYS QG 147 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 80 LEU QB 155 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 80 LEU QD 29 no 100.0 99.8 4.238 4.248 0.009 11 2 no 0.129 0 0 1 81 GLY QA 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 82 VAL QG 18 no 90.0 99.9 3.006 3.008 0.002 13 5 no 0.116 0 0 1 83 PRO QB 179 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0 1 84 LYS QB 142 no 20.0 100.0 0.025 0.025 0.000 4 2 no 0.000 0 0 1 84 LYS QD 178 no 75.0 99.8 0.183 0.184 0.000 2 0 no 0.052 0 0 1 84 LYS QE 165 no 15.0 99.9 0.075 0.075 0.000 3 3 no 0.033 0 0 1 84 LYS QG 141 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 86 HIS QB 111 no 5.0 100.0 0.001 0.001 0.000 5 1 no 0.000 0 0 1 87 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 87 LEU QD 177 no 55.0 100.0 0.689 0.689 0.000 2 0 no 0.057 0 0 1 88 GLU QB 57 no 85.0 99.9 0.223 0.223 0.000 8 1 no 0.050 0 0 1 88 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.041 0 0 1 89 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0 1 89 LEU QD 13 no 100.0 99.7 3.017 3.025 0.009 15 6 no 0.151 0 0 1 90 LYS QB 130 no 5.0 100.0 0.001 0.001 0.000 4 1 no 0.001 0 0 1 90 LYS QD 216 no 50.0 97.4 0.124 0.127 0.003 1 0 no 0.222 0 0 1 90 LYS QE 215 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 90 LYS QG 79 no 95.0 98.2 1.261 1.284 0.023 7 2 no 0.218 0 0 1 91 LYS QB 123 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.054 0 0 1 91 LYS QE 140 no 65.0 99.6 0.484 0.486 0.002 4 2 no 0.109 0 0 1 91 LYS QG 78 no 5.0 93.3 0.000 0.000 0.000 7 2 no 0.024 0 0 1 92 LEU QB 43 no 100.0 99.9 1.193 1.195 0.001 10 2 no 0.082 0 0 1 92 LEU QD 11 no 100.0 99.8 2.912 2.919 0.007 16 3 no 0.132 0 0 1 93 ILE QG 69 no 15.0 96.1 0.034 0.035 0.001 7 0 no 0.165 0 0 1 94 GLY QA 146 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.136 0 0 1 95 GLU QB 50 no 100.0 100.0 0.843 0.843 0.000 9 1 no 0.030 0 0 1 95 GLU QG 61 no 100.0 99.8 2.497 2.501 0.004 8 3 no 0.135 0 0 1 96 VAL QG 4 no 100.0 99.6 5.493 5.513 0.020 36 6 no 0.159 0 0 1 97 SER QB 23 no 85.0 99.3 0.684 0.689 0.005 12 0 no 0.136 0 0 1 98 SER QB 214 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 99 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 101 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 102 GLU QB 92 no 45.0 99.3 0.057 0.057 0.000 6 0 no 0.068 0 0 1 102 GLU QG 56 no 85.0 99.6 0.390 0.391 0.001 8 1 no 0.114 0 0 1 104 PHE QB 17 no 45.0 98.3 0.171 0.174 0.003 13 3 no 0.189 0 0 1 105 SER QB 68 no 5.0 100.0 0.002 0.002 0.000 7 0 no 0.000 0 0 1 106 TYR QB 101 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0 1 107 PRO QB 77 no 10.0 100.0 0.024 0.024 0.000 7 2 no 0.000 0 0 1 107 PRO QD 86 no 25.0 100.0 0.022 0.022 0.000 7 3 no 0.000 0 0 1 108 ASP QB 14 no 80.0 98.7 0.250 0.253 0.003 14 5 no 0.189 0 0 1 109 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 110 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0 1 110 LEU QD 1 no 100.0 99.9 23.252 23.267 0.015 51 17 no 0.145 0 0 1 111 ARG QB 139 no 85.0 100.0 0.307 0.307 0.000 4 2 no 0.000 0 0 1 111 ARG QD 154 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 112 MET QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 113 MET QB 73 no 20.0 96.1 0.006 0.006 0.000 7 1 no 0.055 0 0 1 113 MET QG 76 no 35.0 99.0 0.037 0.037 0.000 7 2 no 0.077 0 0 1 114 LEU QB 117 no 25.0 97.8 0.013 0.014 0.000 5 2 no 0.055 0 0 1 114 LEU QD 6 no 100.0 99.9 9.153 9.166 0.013 29 12 no 0.172 0 0 1 115 GLY QA 105 no 25.0 99.9 0.106 0.106 0.000 5 0 no 0.026 0 0 1 116 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 116 LYS QD 225 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 116 LYS QE 203 no 5.0 100.0 0.006 0.006 0.000 2 2 no 0.000 0 0 1 116 LYS QG 198 no 5.0 100.0 0.007 0.007 0.000 2 1 no 0.000 0 0 1 117 ARG QB 213 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 117 ARG QD 212 no 25.0 98.7 0.066 0.067 0.001 1 0 no 0.126 0 0 1 118 SER QB 211 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 120 ILE QG 51 no 95.0 99.7 1.219 1.222 0.003 9 2 no 0.135 0 0 1 121 LEU QB 197 no 70.0 100.0 0.236 0.236 0.000 2 1 no 0.000 0 0 1 121 LEU QD 46 no 100.0 99.8 2.278 2.283 0.005 10 4 no 0.137 0 0 1 122 LYS QB 145 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 122 LYS QE 210 no 5.0 100.0 0.025 0.025 0.000 1 0 no 0.001 0 0 1 122 LYS QG 138 no 40.0 100.0 0.438 0.438 0.000 4 2 no 0.048 0 0 1 123 MET QB 110 no 100.0 100.0 0.591 0.591 0.000 5 1 no 0.000 0 0 1 123 MET QG 24 no 100.0 99.0 0.288 0.290 0.003 12 2 no 0.079 0 0 1 124 ILE QG 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 125 LEU QB 55 no 20.0 99.8 0.006 0.006 0.000 8 1 no 0.016 0 0 1 125 LEU QD 39 no 60.0 100.0 0.562 0.562 0.000 10 1 no 0.024 0 0 1 126 MET QB 129 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0 1 126 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.083 0 0 1 127 TYR QB 54 no 80.0 99.8 0.502 0.503 0.001 8 0 no 0.096 0 0 1 128 GLU QB 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 128 GLU QG 209 no 15.0 99.2 0.007 0.007 0.000 1 0 no 0.034 0 0 1 130 LYS QB 174 no 55.0 99.0 0.083 0.084 0.001 2 0 no 0.091 0 0 1 132 ARG QB 173 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0 1 133 GLU QB 144 no 75.0 99.5 0.363 0.365 0.002 3 0 no 0.103 0 0 1 133 GLU QG 172 no 45.0 96.8 0.235 0.242 0.008 2 0 no 0.216 0 0 1 134 LYS QB 208 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 135 GLU QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 135 GLU QG 170 no 20.0 92.6 0.039 0.042 0.003 2 0 no 0.167 0 0 1 136 LYS QB 207 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 136 LYS QE 169 no 35.0 83.9 0.058 0.069 0.011 2 0 no 0.238 0 0 1 137 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0 1 137 PRO QD 103 no 5.0 96.3 0.000 0.000 0.000 6 4 no 0.012 0 0 1 137 PRO QG 196 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 141 PRO QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 141 PRO QD 224 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 141 PRO QG 195 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 143 LYS QB 206 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 143 LYS QG 167 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.053 0 0 1 144 LYS QE 223 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.024 0 0 1 144 LYS QG 222 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.024 0 0 1 146 ILE QG 166 no 5.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0 stop_ save_
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