NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
372073 | 1d2l | 4514 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1d2l save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 48 _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 0.720 _Stereo_assign_list.Total_e_high_states 59.712 _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 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 GLN QB 42 no 100.0 99.5 1.946 1.956 0.009 2 0 no 0.146 0 0 1 6 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0 1 7 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 1 7 GLN QG 24 no 55.0 88.3 0.107 0.121 0.014 8 0 no 0.173 0 0 1 9 GLY QA 26 no 100.0 94.1 0.294 0.312 0.018 8 4 no 0.332 0 0 1 10 GLU QB 6 no 100.0 87.3 0.126 0.144 0.018 19 6 no 0.234 0 0 1 10 GLU QG 4 no 100.0 98.8 2.336 2.364 0.028 20 9 no 0.332 0 0 1 11 PHE QB 1 no 55.0 94.6 0.031 0.033 0.002 33 10 no 0.093 0 0 1 11 PHE QD 29 no 100.0 100.0 7.501 7.501 0.000 7 6 no 0.024 0 0 1 13 CYS QB 9 no 100.0 99.4 5.222 5.254 0.032 17 2 no 0.192 0 0 1 15 ASN QB 21 no 100.0 99.3 2.012 2.026 0.014 10 3 no 0.223 0 0 1 17 ARG QD 48 no 100.0 99.1 0.667 0.673 0.006 1 0 no 0.258 0 0 1 17 ARG QG 40 no 90.0 99.5 0.490 0.492 0.002 3 0 no 0.160 0 0 1 18 CYS QB 3 no 100.0 99.5 9.839 9.887 0.048 20 6 no 0.234 0 0 1 19 ILE QG 5 no 100.0 99.5 2.358 2.369 0.012 19 4 no 0.132 0 0 1 20 GLN QB 31 no 100.0 100.0 0.006 0.006 0.000 6 0 no 0.000 0 0 1 21 GLU QB 27 no 100.0 100.0 0.747 0.747 0.000 7 0 no 0.000 0 0 1 21 GLU QG 34 no 85.0 69.0 0.016 0.023 0.007 5 0 no 0.157 0 0 1 22 ARG QB 8 no 95.0 98.3 0.062 0.063 0.001 18 7 no 0.143 0 0 1 22 ARG QD 23 no 65.0 80.5 0.098 0.122 0.024 9 5 no 0.244 0 0 1 22 ARG QG 10 no 100.0 99.7 4.359 4.372 0.013 17 8 no 0.253 0 0 1 23 TRP QB 11 no 100.0 97.8 0.547 0.560 0.012 15 2 no 0.253 0 0 1 24 LYS QB 14 no 100.0 99.0 0.009 0.010 0.000 13 3 no 0.177 0 0 1 24 LYS QD 47 no 15.0 99.4 0.087 0.088 0.001 1 0 no 0.091 0 0 1 24 LYS QE 41 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0 1 24 LYS QG 32 no 100.0 98.5 2.425 2.461 0.036 6 1 no 0.337 0 0 1 25 CYS QB 22 no 100.0 98.3 1.251 1.272 0.021 9 5 no 0.199 0 0 1 26 ASP QB 13 no 65.0 96.5 0.778 0.805 0.028 13 2 no 0.279 0 0 1 27 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0 1 28 ASP QB 28 no 10.0 100.0 0.003 0.003 0.000 7 1 no 0.000 0 0 1 29 ASN QB 17 no 65.0 83.1 0.390 0.469 0.079 11 1 no 0.306 0 0 1 30 ASP QB 25 no 95.0 98.8 3.203 3.243 0.039 8 2 no 0.334 0 0 1 31 CYS QB 15 no 100.0 98.7 1.548 1.568 0.020 12 2 no 0.223 0 0 1 32 LEU QB 18 no 100.0 99.6 1.782 1.790 0.007 11 2 no 0.110 0 0 1 33 ASP QB 38 no 100.0 99.2 0.303 0.306 0.002 4 0 no 0.138 0 0 1 34 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 SER QB 33 no 60.0 77.2 0.029 0.038 0.009 5 0 no 0.298 0 0 1 36 ASP QB 12 no 100.0 98.8 2.073 2.098 0.025 13 2 no 0.297 0 0 1 37 GLU QB 36 no 100.0 96.0 0.463 0.482 0.020 4 0 no 0.185 0 0 1 37 GLU QG 20 no 100.0 96.4 4.023 4.172 0.149 10 1 no 0.397 0 0 1 39 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 41 LEU QB 7 no 100.0 0.0 0.000 0.012 0.012 19 8 no 0.136 0 0 1 41 LEU QD 2 no 100.0 100.0 1.221 1.221 0.000 31 14 no 0.000 0 0 1 42 CYS QB 19 no 60.0 80.9 0.011 0.013 0.003 11 5 no 0.110 0 0 1 43 HIS QB 46 no 100.0 98.9 0.630 0.637 0.007 1 0 no 0.208 0 0 1 44 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 stop_ save_
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