NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
378435 | 1ha8 | 4979 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ha8 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 52 _Stereo_assign_list.Swap_count 10 _Stereo_assign_list.Swap_percentage 19.2 _Stereo_assign_list.Deassign_count 5 _Stereo_assign_list.Deassign_percentage 9.6 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 9.197 _Stereo_assign_list.Total_e_high_states 98.703 _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 42 no 65.0 0.2 0.000 0.057 0.057 3 0 no 0.785 0 1 1 2 GLU QG 25 yes 100.0 96.8 0.322 0.332 0.011 7 1 no 0.096 0 0 1 3 CYS QB 41 no 95.0 92.1 0.546 0.593 0.047 4 1 no 0.893 0 1 1 4 GLU QB 37 no 100.0 100.0 0.071 0.071 0.000 5 2 no 0.282 0 0 1 4 GLU QG 19 yes 100.0 97.9 0.622 0.635 0.013 9 2 no 0.128 0 0 1 5 GLN QB 24 no 95.0 97.1 0.310 0.319 0.009 7 0 no 0.269 0 0 1 5 GLN QE 40 no 90.0 94.0 0.017 0.018 0.001 4 0 no 0.080 0 0 1 6 CYS QB 5 no 100.0 99.8 2.690 2.696 0.006 15 7 no 0.091 0 0 1 7 PHE QB 33 no 100.0 100.0 0.222 0.222 0.000 5 0 no 0.000 0 0 1 9 ASP QB 29 no 55.0 27.4 0.033 0.121 0.088 6 0 no 0.884 0 2 1 10 GLY QA 51 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.079 0 0 1 11 GLY QA 28 yes 100.0 99.8 0.454 0.454 0.001 6 0 no 0.076 0 0 1 12 ASP QB 27 yes 90.0 86.3 0.842 0.976 0.134 6 0 yes 1.252 2 2 1 13 CYS QB 31 no 50.0 26.3 0.505 1.920 1.415 6 2 no 0.888 0 11 1 16 CYS QB 6 no 100.0 99.9 2.773 2.777 0.004 14 3 no 0.100 0 0 1 18 ASN QB 15 no 100.0 99.4 1.740 1.751 0.010 10 5 no 0.101 0 0 1 18 ASN QD 48 no 100.0 99.8 0.356 0.357 0.001 2 2 no 0.091 0 0 1 19 ASN QB 30 yes 100.0 99.5 1.560 1.568 0.008 6 1 no 0.100 0 0 1 19 ASN QD 52 no 35.0 100.0 0.051 0.051 0.000 1 1 no 0.000 0 0 1 20 GLY QA 20 yes 100.0 98.7 0.885 0.897 0.012 8 0 no 0.096 0 0 1 22 GLY QA 16 yes 100.0 99.5 0.319 0.320 0.001 10 8 no 0.073 0 0 1 23 PRO QB 14 no 100.0 97.1 4.707 4.848 0.141 10 5 no 0.092 0 0 1 23 PRO QD 23 no 100.0 98.5 0.669 0.679 0.010 8 4 no 0.089 0 0 1 23 PRO QG 10 no 90.0 92.6 0.262 0.283 0.021 12 8 no 0.077 0 0 1 26 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 CYS QB 8 no 100.0 99.2 1.132 1.141 0.010 14 7 no 0.093 0 0 1 28 LEU QB 3 no 100.0 99.8 3.511 3.518 0.006 19 5 no 0.121 0 0 1 28 LEU QD 2 no 60.0 24.7 0.486 1.967 1.481 33 10 yes 1.074 5 50 1 30 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 TYR QB 13 no 100.0 99.2 2.063 2.080 0.017 10 4 no 0.110 0 0 1 32 PRO QB 50 no 100.0 100.0 0.654 0.654 0.000 1 0 no 0.000 0 0 1 32 PRO QG 45 no 100.0 97.7 0.246 0.252 0.006 2 0 no 0.098 0 0 1 34 GLY QA 26 yes 100.0 99.6 1.369 1.374 0.005 7 5 no 0.082 0 0 1 35 CYS QB 22 yes 100.0 76.6 3.047 3.975 0.929 8 1 yes 1.557 9 10 1 36 SER QB 36 no 55.0 43.8 0.421 0.961 0.540 5 1 yes 1.199 8 10 1 37 ASN QB 11 no 100.0 44.2 1.062 2.402 1.340 11 7 no 0.099 0 0 1 37 ASN QD 38 no 100.0 99.1 0.665 0.671 0.006 5 3 no 0.087 0 0 1 38 SER QB 32 no 90.0 71.6 0.029 0.041 0.012 5 0 no 0.401 0 0 1 39 ASP QB 35 no 85.0 99.5 0.588 0.592 0.003 5 1 no 0.087 0 0 1 40 CYS QB 7 no 100.0 99.7 5.783 5.799 0.016 14 6 no 0.102 0 0 1 43 PHE QB 9 no 100.0 99.6 3.591 3.604 0.014 12 0 no 0.107 0 0 1 44 LEU QB 4 no 100.0 99.6 3.685 3.701 0.016 15 5 no 0.096 0 0 1 44 LEU QD 1 no 100.0 99.9 34.387 34.433 0.046 40 17 no 0.120 0 0 1 45 SER QB 17 no 80.0 61.1 0.050 0.082 0.032 9 0 no 0.397 0 0 1 46 GLN QB 21 no 100.0 99.7 1.797 1.802 0.005 8 1 no 0.084 0 0 1 46 GLN QE 44 no 85.0 73.0 0.065 0.089 0.024 2 0 no 0.562 0 6 1 46 GLN QG 34 no 50.0 74.7 0.028 0.038 0.010 5 1 no 0.473 0 0 1 47 CYS QB 12 no 50.0 18.8 0.620 3.301 2.681 10 2 yes 2.259 22 31 1 48 TYR QB 18 no 100.0 99.8 1.537 1.540 0.003 9 2 no 0.085 0 0 1 49 GLY QA 49 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.129 0 0 1 50 GLY QA 39 yes 100.0 99.9 2.695 2.699 0.003 4 0 no 0.084 0 0 1 51 CYS QB 43 no 95.0 95.9 0.030 0.032 0.001 2 0 no 0.268 0 0 stop_ save_
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