NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
581489 | 2mrf | 25071 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mrf save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 36 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 15 _Stereo_assign_list.Deassign_percentage 41.7 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 22.776 _Stereo_assign_list.Total_e_high_states 242.655 _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 VAL QG 29 no 100.0 97.8 3.740 3.824 0.084 9 4 no 0.694 0 1 1 7 LYS QB 4 no 100.0 92.9 7.773 8.370 0.597 28 13 yes 0.645 0 13 1 7 LYS QD 30 no 100.0 87.8 4.723 5.377 0.654 9 5 no 0.353 0 0 1 7 LYS QE 31 no 100.0 0.0 0.000 0.284 0.284 8 8 no 0.000 0 0 1 7 LYS QG 18 no 100.0 99.3 4.248 4.277 0.029 17 4 no 0.439 0 0 1 8 VAL QG 7 no 100.0 91.1 26.823 29.432 2.609 23 3 yes 0.990 0 71 1 9 ASP QB 22 no 100.0 97.7 8.489 8.691 0.202 15 3 no 0.358 0 0 1 10 CYS QB 1 no 100.0 87.4 5.501 6.295 0.793 36 14 yes 0.848 0 20 1 11 PRO QB 36 no 100.0 97.8 1.277 1.305 0.028 4 2 no 0.146 0 0 1 11 PRO QD 10 no 100.0 96.6 6.489 6.719 0.229 23 14 no 0.571 0 1 1 11 PRO QG 28 no 100.0 98.5 1.237 1.256 0.019 10 4 no 0.355 0 0 1 12 VAL QG 8 no 100.0 98.9 39.578 40.030 0.452 23 9 no 0.930 0 9 1 13 CYS QB 24 no 100.0 64.4 1.323 2.055 0.732 13 4 no 0.580 0 4 1 14 GLY QA 16 no 100.0 87.2 3.302 3.787 0.486 18 10 yes 0.727 0 18 1 15 VAL QG 3 no 100.0 93.6 19.289 20.616 1.327 28 13 yes 0.896 0 40 1 16 ASN QB 20 no 100.0 69.5 3.125 4.499 1.374 16 7 yes 0.718 0 32 1 16 ASN QD 17 no 100.0 86.5 2.521 2.915 0.394 17 4 yes 0.645 0 11 1 17 ILE QG 6 no 100.0 94.0 6.199 6.592 0.393 24 10 no 0.555 0 2 1 18 PRO QB 19 no 100.0 88.8 3.072 3.459 0.386 16 4 yes 0.632 0 15 1 18 PRO QD 5 no 100.0 87.4 4.013 4.589 0.576 26 12 no 0.563 0 7 1 18 PRO QG 14 no 100.0 59.1 0.446 0.754 0.308 20 9 yes 0.598 0 16 1 19 GLU QB 21 no 100.0 76.7 4.317 5.625 1.308 15 2 yes 0.694 0 19 1 19 GLU QG 34 no 0.0 0.0 0.000 0.027 0.027 6 0 no 0.210 0 0 1 20 SER QB 32 no 100.0 99.3 1.752 1.764 0.012 7 1 no 0.349 0 0 1 21 HIS QB 27 no 0.0 0.0 0.000 0.012 0.012 10 4 no 0.237 0 0 1 22 ILE QG 13 no 100.0 95.2 8.311 8.727 0.416 21 9 no 0.567 0 4 1 23 ASN QB 26 no 100.0 86.7 2.099 2.422 0.323 11 1 no 0.595 0 9 1 24 LYS QB 23 no 100.0 94.1 5.649 6.007 0.357 14 5 no 0.455 0 0 1 25 HIS QB 2 no 100.0 75.1 3.834 5.104 1.270 29 10 yes 0.810 0 41 1 26 LEU QB 9 no 100.0 85.8 10.909 12.711 1.802 23 13 yes 1.052 5 60 1 26 LEU QD 12 no 100.0 91.2 11.147 12.220 1.073 22 14 yes 1.015 1 20 1 27 ASP QB 11 no 100.0 67.7 2.822 4.167 1.345 22 6 yes 0.802 0 43 1 28 SER QB 33 no 100.0 88.1 2.783 3.161 0.378 7 4 no 0.199 0 0 1 29 CYS QB 15 no 100.0 82.2 10.296 12.523 2.227 19 9 yes 0.678 0 38 1 30 LEU QB 25 no 100.0 92.5 2.791 3.017 0.226 12 4 no 0.930 0 8 1 31 SER QB 35 no 100.0 0.0 0.000 0.043 0.043 6 2 no 0.827 0 1 stop_ save_
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