NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
568014 | 2m05 | 18794 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m05 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 78 _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 0.415 _Stereo_assign_list.Total_e_high_states 444.381 _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 CYS QB 46 no 100.0 99.8 5.056 5.065 0.009 8 1 no 0.099 0 0 1 4 GLN QE 51 no 100.0 100.0 1.802 1.802 0.000 7 2 no 0.005 0 0 1 4 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 5 PHE QB 58 no 100.0 100.0 2.197 2.197 0.000 5 1 no 0.001 0 0 1 6 SER QB 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.022 0 0 1 7 HIS QB 10 no 100.0 99.9 4.846 4.851 0.005 16 4 no 0.074 0 0 1 8 VAL QG 6 no 100.0 100.0 32.454 32.462 0.007 19 7 no 0.068 0 0 1 9 ASN QB 38 no 100.0 100.0 4.929 4.930 0.001 10 4 no 0.042 0 0 1 9 ASN QD 59 no 100.0 100.0 3.329 3.330 0.001 5 3 no 0.029 0 0 1 10 SER QB 36 no 100.0 100.0 2.847 2.847 0.000 10 3 no 0.020 0 0 1 11 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0 1 13 GLN QE 13 no 100.0 99.8 9.741 9.761 0.020 14 8 no 0.087 0 0 1 13 GLN QG 25 no 100.0 100.0 3.435 3.436 0.001 12 4 no 0.033 0 0 1 15 ASN QB 20 no 100.0 100.0 5.177 5.178 0.001 13 6 no 0.031 0 0 1 15 ASN QD 14 no 100.0 100.0 2.439 2.440 0.000 13 2 no 0.018 0 0 1 16 ASP QB 34 no 100.0 100.0 7.055 7.056 0.001 10 1 no 0.050 0 0 1 17 TYR QB 43 no 100.0 100.0 6.504 6.505 0.000 9 2 no 0.017 0 0 1 18 GLN QB 47 no 100.0 99.9 2.707 2.708 0.001 8 3 no 0.032 0 0 1 18 GLN QE 60 no 100.0 99.7 3.908 3.921 0.013 5 4 no 0.096 0 0 1 18 GLN QG 31 no 100.0 99.6 2.739 2.750 0.011 11 7 no 0.096 0 0 1 19 HIS QB 37 no 100.0 99.9 2.582 2.586 0.004 10 4 no 0.058 0 0 1 20 TRP QB 8 no 100.0 99.9 9.519 9.526 0.007 17 4 no 0.071 0 0 1 21 LYS QB 16 no 100.0 99.8 3.901 3.907 0.006 13 4 no 0.074 0 0 1 21 LYS QD 35 no 100.0 99.8 2.592 2.596 0.004 10 2 no 0.077 0 0 1 21 LYS QG 19 no 100.0 99.8 6.410 6.423 0.013 13 6 no 0.108 0 0 1 22 ASP QB 50 no 100.0 100.0 3.880 3.881 0.000 7 0 no 0.023 0 0 1 23 GLU QB 42 no 100.0 99.8 5.511 5.521 0.009 9 2 no 0.102 0 0 1 23 GLU QG 29 no 100.0 99.9 4.796 4.801 0.006 11 5 no 0.081 0 0 1 25 GLY QA 44 no 100.0 99.7 6.924 6.942 0.018 9 4 no 0.133 0 0 1 26 LYS QG 21 no 100.0 99.9 4.579 4.584 0.005 12 0 no 0.099 0 0 1 27 GLN QB 11 no 100.0 99.8 3.650 3.658 0.007 14 2 no 0.078 0 0 1 27 GLN QE 39 no 100.0 100.0 1.564 1.564 0.001 10 9 no 0.030 0 0 1 27 GLN QG 55 no 100.0 100.0 2.464 2.464 0.000 6 4 no 0.000 0 0 1 28 CYS QB 66 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.090 0 0 1 31 LYS QB 33 no 100.0 100.0 5.354 5.356 0.002 10 0 no 0.061 0 0 1 32 LYS QB 49 no 100.0 100.0 0.956 0.956 0.000 7 0 no 0.010 0 0 1 32 LYS QG 74 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.088 0 0 1 33 SER QB 63 no 30.0 97.2 0.011 0.011 0.000 4 0 no 0.041 0 0 1 34 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0 1 35 GLY QA 78 no 100.0 100.0 0.287 0.287 0.000 1 0 no 0.011 0 0 1 36 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 ASN QD 56 no 100.0 99.9 0.899 0.900 0.001 5 0 no 0.086 0 0 1 37 LYS QB 32 no 100.0 99.9 1.933 1.934 0.001 10 0 no 0.055 0 0 1 37 LYS QG 73 no 5.0 76.5 0.005 0.007 0.002 2 0 no 0.067 0 0 1 38 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0 1 39 MET QB 52 no 100.0 100.0 1.833 1.833 0.000 7 3 no 0.000 0 0 1 39 MET QG 65 no 100.0 100.0 2.775 2.775 0.000 4 1 no 0.000 0 0 1 40 ILE QG 26 no 100.0 100.0 3.869 3.869 0.000 11 2 no 0.000 0 0 1 41 VAL QG 5 no 100.0 99.9 29.038 29.073 0.034 21 7 no 0.133 0 0 1 42 ARG QB 28 no 100.0 99.9 2.948 2.951 0.003 11 3 no 0.059 0 0 1 42 ARG QG 41 no 100.0 99.7 3.173 3.181 0.008 9 1 no 0.106 0 0 1 46 VAL QG 1 no 100.0 99.9 30.751 30.770 0.019 30 9 no 0.090 0 0 1 47 LEU QB 30 no 100.0 99.9 2.724 2.728 0.004 11 6 no 0.061 0 0 1 47 LEU QD 3 no 100.0 99.9 47.170 47.210 0.041 28 16 no 0.140 0 0 1 48 GLU QG 53 no 100.0 100.0 0.627 0.627 0.000 6 0 no 0.011 0 0 1 49 PRO QB 71 no 100.0 100.0 0.973 0.973 0.000 2 0 no 0.000 0 0 1 49 PRO QD 70 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.081 0 0 1 50 CYS QB 40 no 100.0 99.9 1.879 1.881 0.002 9 0 no 0.045 0 0 1 52 LEU QB 48 no 100.0 99.5 0.713 0.717 0.004 7 0 no 0.074 0 0 1 53 ASP QB 69 no 35.0 100.0 0.040 0.040 0.000 2 0 no 0.000 0 0 1 54 MET QB 27 no 100.0 100.0 5.955 5.957 0.002 11 3 no 0.051 0 0 1 54 MET QG 24 no 100.0 100.0 6.354 6.356 0.002 12 4 no 0.046 0 0 1 55 PHE QB 7 no 100.0 99.9 8.358 8.364 0.006 17 4 no 0.080 0 0 1 57 GLY QA 17 no 100.0 99.9 6.896 6.902 0.006 13 5 no 0.067 0 0 1 58 VAL QG 2 no 100.0 100.0 46.748 46.756 0.008 28 6 no 0.067 0 0 1 59 GLU QB 12 no 100.0 99.5 4.615 4.637 0.023 14 6 no 0.140 0 0 1 59 GLU QG 23 no 100.0 99.7 3.743 3.755 0.012 12 2 no 0.082 0 0 1 60 PHE QB 9 no 100.0 99.6 6.053 6.079 0.025 16 2 no 0.104 0 0 1 61 VAL QG 4 no 100.0 99.9 33.734 33.755 0.021 21 4 no 0.099 0 0 1 62 CYS QB 22 no 100.0 99.9 4.360 4.364 0.004 12 2 no 0.072 0 0 1 63 CYS QB 15 no 100.0 99.9 7.650 7.661 0.010 13 4 no 0.105 0 0 1 64 PRO QB 77 no 100.0 100.0 0.069 0.069 0.000 1 0 no 0.000 0 0 1 64 PRO QD 57 no 100.0 100.0 2.409 2.409 0.000 5 1 no 0.002 0 0 1 64 PRO QG 68 no 100.0 100.0 1.509 1.509 0.000 2 0 no 0.006 0 0 1 65 ASN QB 18 no 100.0 100.0 5.746 5.748 0.002 13 6 no 0.039 0 0 1 65 ASN QD 45 no 100.0 99.9 2.271 2.274 0.003 9 5 no 0.042 0 0 stop_ save_
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