NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
490216 | 2l3b | 17176 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l3b save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 82 _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 0.049 _Stereo_assign_list.Total_e_high_states 95.205 _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 11 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0 1 12 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0 1 12 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0 1 13 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 MET QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 VAL QG 8 no 100.0 100.0 4.588 4.589 0.001 26 6 no 0.068 0 0 1 21 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0 1 21 PRO QG 82 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 22 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 24 LEU QD 5 no 95.0 99.8 3.998 4.005 0.006 29 2 no 0.214 0 0 1 26 VAL QG 13 no 100.0 100.0 8.359 8.360 0.001 18 0 no 0.059 0 0 1 28 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.045 0 0 1 28 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 31 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0 1 34 CYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0 1 35 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0 1 36 LEU QD 4 no 100.0 99.9 10.761 10.768 0.007 31 5 no 0.237 0 0 1 38 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0 1 44 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0 1 46 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.022 0 0 1 48 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0 1 53 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 PRO QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0 1 58 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0 1 60 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 60 LEU QD 9 no 100.0 100.0 9.959 9.959 0.000 26 9 no 0.044 0 0 1 61 LYS QB 80 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.063 0 0 1 61 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.006 0 0 1 62 MET QB 17 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.068 0 0 1 62 MET QG 15 no 95.0 100.0 0.711 0.711 0.000 14 6 no 0.055 0 0 1 65 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0 1 67 VAL QG 14 no 100.0 99.9 3.432 3.434 0.002 16 4 no 0.082 0 0 1 68 LEU QD 3 no 100.0 100.0 5.896 5.899 0.003 32 10 no 0.141 0 0 1 69 LEU QD 16 no 70.0 100.0 0.412 0.412 0.000 12 0 no 0.034 0 0 1 70 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 73 LEU QD 7 no 85.0 99.7 1.125 1.128 0.003 26 4 no 0.118 0 0 1 74 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 75 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 76 LEU QD 1 no 100.0 100.0 7.639 7.640 0.001 39 11 no 0.066 0 0 1 77 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0 1 77 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 78 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 79 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 79 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.071 0 0 1 83 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0 1 83 LEU QD 2 no 100.0 100.0 18.200 18.201 0.000 32 10 no 0.049 0 0 1 85 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.029 0 0 1 89 SER QB 36 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.187 0 0 1 92 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0 1 92 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 95 VAL QG 12 no 100.0 100.0 3.933 3.934 0.001 21 1 no 0.050 0 0 1 97 VAL QG 6 no 100.0 100.0 6.831 6.831 0.000 26 3 no 0.036 0 0 1 98 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 99 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 100 GLN QE 28 no 40.0 99.0 0.088 0.089 0.001 7 5 no 0.062 0 0 1 100 GLN QG 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0 1 103 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 105 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 105 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0 1 106 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.062 0 0 1 106 LEU QD 11 no 100.0 99.7 1.517 1.521 0.004 23 5 no 0.124 0 0 1 107 GLN QE 47 no 90.0 100.0 0.208 0.208 0.000 2 0 no 0.000 0 0 1 108 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0 1 108 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0 1 108 GLN QG 21 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.108 0 0 1 109 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 109 LEU QD 10 no 100.0 99.9 7.499 7.505 0.006 25 3 no 0.161 0 0 1 111 PHE QB 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.162 0 0 1 112 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0 stop_ save_
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