NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
571556 | 2mj3 | 19703 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mj3 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 71 _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 9 _Stereo_assign_list.Total_e_low_states 0.034 _Stereo_assign_list.Total_e_high_states 132.936 _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 2 PRO QB 34 no 100.0 100.0 1.173 1.173 0.000 6 0 no 0.000 0 0 1 2 PRO QG 8 no 100.0 99.9 2.287 2.288 0.001 11 2 no 0.049 0 0 1 3 LEU QB 9 no 100.0 100.0 6.459 6.461 0.002 11 3 no 0.075 0 0 1 3 LEU QD 6 no 100.0 100.0 9.988 9.988 0.000 14 5 no 0.017 0 0 1 4 ILE QG 19 no 100.0 100.0 5.421 5.424 0.002 8 4 no 0.067 0 0 1 6 PHE QB 23 no 100.0 100.0 0.895 0.895 0.000 7 0 no 0.005 0 0 1 7 ILE QG 33 no 100.0 100.0 1.283 1.283 0.000 6 0 no 0.000 0 0 1 9 PRO QB 60 no 100.0 100.0 0.431 0.431 0.000 3 0 no 0.004 0 0 1 10 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 LYS QB 22 no 100.0 100.0 2.703 2.703 0.000 7 0 no 0.006 0 0 1 16 TYR QB 69 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.093 0 0 1 17 GLU QB 39 no 100.0 100.0 0.660 0.660 0.000 6 2 no 0.016 0 0 1 17 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 19 TYR QB 32 no 100.0 100.0 0.555 0.555 0.000 6 0 no 0.017 0 0 1 21 GLY QA 58 no 100.0 99.7 3.501 3.513 0.012 4 0 no 0.156 0 0 1 22 GLU QB 31 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0 1 22 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 27 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 27 LEU QD 3 no 100.0 100.0 8.429 8.430 0.000 18 2 no 0.046 0 0 1 29 HIS QB 68 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.127 0 0 1 30 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 31 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 33 VAL QG 12 no 100.0 100.0 13.867 13.867 0.000 9 0 no 0.014 0 0 1 34 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0 1 50 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0 1 51 ILE QG 21 no 100.0 99.9 1.878 1.878 0.001 7 0 no 0.055 0 0 1 52 ILE QG 41 no 100.0 100.0 0.959 0.959 0.000 5 0 no 0.004 0 0 1 54 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 TRP QB 14 no 100.0 100.0 1.490 1.490 0.000 9 1 no 0.000 0 0 1 57 TYR QB 5 no 100.0 100.0 2.407 2.408 0.001 15 2 no 0.057 0 0 1 58 ASP QB 43 no 100.0 100.0 0.653 0.653 0.000 5 3 no 0.000 0 0 1 60 VAL QG 2 no 100.0 100.0 7.383 7.384 0.000 21 3 no 0.031 0 0 1 61 GLU QB 42 no 100.0 100.0 2.722 2.722 0.000 5 2 no 0.008 0 0 1 62 GLN QB 24 no 100.0 100.0 3.181 3.181 0.000 7 4 no 0.005 0 0 1 62 GLN QE 16 no 100.0 100.0 3.485 3.485 0.000 9 5 no 0.002 0 0 1 62 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 ASN QB 29 no 100.0 100.0 2.287 2.287 0.000 6 0 no 0.007 0 0 1 65 GLU QB 64 no 100.0 100.0 0.510 0.510 0.000 2 0 no 0.002 0 0 1 67 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 GLU QB 40 no 100.0 100.0 0.286 0.286 0.000 5 0 no 0.002 0 0 1 69 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 72 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 74 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 74 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 75 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 LEU QB 26 no 100.0 100.0 1.668 1.668 0.000 6 0 no 0.012 0 0 1 76 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0 1 78 PHE QB 59 no 100.0 100.0 0.596 0.596 0.000 3 0 no 0.000 0 0 1 80 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 80 LEU QD 15 no 100.0 100.0 6.389 6.390 0.001 9 4 no 0.086 0 0 1 82 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 84 SER QB 10 no 100.0 100.0 0.697 0.698 0.000 10 0 no 0.029 0 0 1 90 ILE QG 11 no 100.0 100.0 1.552 1.552 0.000 10 2 no 0.000 0 0 1 91 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 94 LYS QB 25 no 100.0 100.0 0.548 0.548 0.000 6 0 no 0.021 0 0 1 94 LYS QG 35 no 100.0 99.8 1.642 1.645 0.003 6 1 no 0.056 0 0 1 95 GLU QB 13 no 100.0 100.0 2.457 2.457 0.000 9 1 no 0.013 0 0 1 95 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 96 LEU QB 7 no 100.0 99.9 3.768 3.770 0.002 13 4 no 0.053 0 0 1 96 LEU QD 4 no 100.0 100.0 14.083 14.084 0.001 17 5 no 0.074 0 0 1 97 ASP QB 18 no 100.0 100.0 2.707 2.707 0.000 8 0 no 0.021 0 0 1 101 VAL QG 1 no 100.0 100.0 7.393 7.393 0.000 23 1 no 0.033 0 0 1 102 ILE QG 20 no 100.0 100.0 0.567 0.567 0.000 7 0 no 0.006 0 0 1 104 PRO QG 17 no 100.0 100.0 3.149 3.150 0.001 8 0 no 0.049 0 0 1 115 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 115 ASN QD 44 no 100.0 100.0 0.791 0.791 0.000 4 0 no 0.003 0 0 stop_ save_
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