NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
424878 | 2g9j | 7080 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2g9j save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 122 _Stereo_assign_list.Swap_count 4 _Stereo_assign_list.Swap_percentage 3.3 _Stereo_assign_list.Deassign_count 24 _Stereo_assign_list.Deassign_percentage 19.7 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 26253.074 _Stereo_assign_list.Total_e_high_states 26438.834 _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 8 ASP QB 63 no 0.0 0.0 0.000 475.355 475.355 8 0 yes 16.925 20 21 1 12 GLU QG 72 yes 90.0 3.1 46.605 1525.796 1479.191 7 0 yes 40.752 10 10 1 13 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 14 TYR QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 TYR QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 GLN QE 95 no 0.0 0.0 0.000 0.798 0.798 5 0 yes 1.421 4 7 1 16 GLN QG 15 no 90.0 0.0 0.000 4.165 4.165 17 0 yes 1.927 18 25 1 17 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 18 LEU QB 24 no 100.0 0.0 0.000 538.433 538.433 16 0 yes 17.458 24 26 1 18 LEU QD 71 yes 100.0 3.8 52.476 1395.090 1342.615 7 0 yes 24.077 30 30 1 19 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 24 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 25 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 26 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 1 26 GLU QG 11 no 100.0 0.0 0.000 389.352 389.352 18 0 yes 15.896 20 20 1 27 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 27 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 28 ASP QB 52 no 100.0 0.0 0.000 0.086 0.086 10 0 no 0.678 0 2 1 31 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0 1 32 LYS QB 6 yes 100.0 3.0 14.862 494.317 479.456 21 0 yes 23.704 10 10 1 32 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 34 MET QB 119 no 100.0 0.0 0.000 0.131 0.131 2 0 no 0.488 0 0 2 2 MET QB 90 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.202 0 0 2 5 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.000 0 0 2 6 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 2 7 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.023 0 0 2 7 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 7 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 8 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 8 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 8 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 9 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0 2 10 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 10 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 2 10 GLN QG 8 no 100.0 0.0 0.000 0.000 0.000 19 0 no 0.020 0 0 2 11 MET QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 12 LEU QB 22 no 100.0 0.0 0.000 526.079 526.079 16 0 yes 17.354 20 20 2 12 LEU QD 69 no 50.0 0.0 0.205 906.039 905.834 7 0 yes 23.899 20 20 2 13 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 15 ASP QB 25 no 100.0 100.0 0.003 0.003 0.000 16 2 no 0.000 0 0 2 16 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 2 16 ASN QD 16 no 100.0 0.0 0.003 784.932 784.929 17 2 yes 21.640 20 20 2 18 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 2 19 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 2 19 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 2 20 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 2 20 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 2 21 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 2 21 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 2 22 GLU QB 51 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.264 0 0 2 23 VAL QG 13 no 70.0 0.4 6.752 1728.986 1722.234 17 0 yes 22.483 40 40 2 25 ARG QB 4 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.025 0 0 2 25 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 2 25 ARG QG 7 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0 2 26 LEU QB 5 no 70.0 1.7 4.738 275.940 271.201 21 0 yes 19.940 10 10 2 26 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 2 27 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 2 27 LYS QG 9 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0 2 28 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 29 LEU QB 1 no 100.0 0.5 17.464 3301.227 3283.763 27 0 yes 25.131 70 70 2 29 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 30 VAL QG 93 no 90.0 0.8 11.746 1511.718 1499.971 5 0 yes 22.898 40 40 2 31 GLY QA 37 no 100.0 70.8 0.389 0.550 0.161 12 0 no 0.565 0 1 2 32 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 2 33 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 2 33 ARG QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 3 2 CYS QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 3 3 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 3 4 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 3 4 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 3 5 SER QB 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0 3 6 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 3 8 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 3 9 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 3 9 LEU QD 49 no 100.0 0.0 0.000 950.294 950.294 10 0 yes 23.243 20 20 3 10 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 3 10 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 3 11 ASP QB 30 no 60.0 97.8 1.104 1.130 0.025 14 2 no 0.222 0 0 3 12 GLU QB 12 no 60.0 96.9 1.104 1.140 0.035 18 2 no 0.222 0 0 3 13 LEU QB 3 no 100.0 0.0 0.000 1005.479 1005.479 22 0 yes 25.773 20 20 3 16 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 3 16 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 3 17 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 3 17 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 3 17 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0 3 18 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 3 19 LYS QG 17 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 3 20 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 3 21 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.058 0 0 3 23 ILE QG 2 no 100.0 0.0 0.000 1439.605 1439.605 26 0 yes 28.453 20 20 3 25 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 3 25 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 3 26 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 3 26 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 3 27 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 3 27 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 3 28 ASP QB 34 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.068 0 0 3 31 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 3 32 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 3 32 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 3 33 ASP QB 76 no 20.0 100.0 0.007 0.007 0.000 6 0 no 0.000 0 0 3 34 MET QB 54 yes 80.0 4.1 28.302 683.608 655.306 10 2 yes 27.966 13 14 3 34 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.043 0 0 3 37 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0 4 2 MET QB 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 4 2 MET QG 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 4 3 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 4 6 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 4 7 LYS QB 75 no 0.0 0.0 0.000 2077.434 2077.434 6 0 yes 30.226 40 40 4 7 LYS QD 97 no 100.0 0.0 0.000 1411.310 1411.310 4 0 yes 30.917 20 20 4 8 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 4 8 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 4 9 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 4 10 GLN QB 33 no 100.0 0.0 0.000 752.877 752.877 12 0 yes 21.317 20 31 4 11 MET QB 32 no 80.0 0.0 0.000 2082.580 2082.580 12 0 yes 26.102 46 47 4 15 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 4 16 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 4 18 HIS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 4 25 ARG QD 109 no 100.0 0.0 0.000 2174.353 2174.353 2 0 yes 35.059 20 20 4 26 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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