NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
400102 | 1ujs | 10069 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ujs save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 112 _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 0.116 _Stereo_assign_list.Total_e_high_states 662.752 _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 ASN QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.089 0 0 1 11 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.024 0 0 1 11 ASN QD 103 no 100.0 100.0 0.633 0.633 0.000 5 2 no 0.003 0 0 1 12 TRP QB 73 no 100.0 100.0 2.563 2.563 0.000 14 0 no 0.011 0 0 1 14 MET QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 MET QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0 1 15 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0 1 15 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0 1 15 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 16 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 16 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0 1 17 TYR QB 74 no 100.0 100.0 3.519 3.519 0.000 14 1 no 0.009 0 0 1 18 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.021 0 0 1 18 LYS QG 70 no 100.0 99.9 1.540 1.541 0.001 15 0 no 0.098 0 0 1 19 ILE QG 71 no 100.0 100.0 6.379 6.381 0.002 15 2 no 0.073 0 0 1 20 TYR QB 28 no 100.0 100.0 11.390 11.392 0.002 29 20 no 0.057 0 0 1 21 PRO QB 75 no 100.0 99.9 5.854 5.858 0.003 14 3 no 0.053 0 0 1 21 PRO QD 52 no 100.0 100.0 5.692 5.693 0.000 19 8 no 0.022 0 0 1 21 PRO QG 51 no 100.0 100.0 5.169 5.169 0.000 20 6 no 0.021 0 0 1 22 TYR QB 21 no 100.0 99.8 7.913 7.929 0.016 31 13 no 0.098 0 0 1 23 GLU QB 77 no 100.0 100.0 2.539 2.539 0.000 13 1 no 0.009 0 0 1 24 LEU QD 5 no 100.0 99.8 12.838 12.864 0.026 46 22 no 0.176 0 0 1 25 LEU QB 44 no 100.0 100.0 2.685 2.685 0.001 22 6 no 0.050 0 0 1 25 LEU QD 2 no 100.0 100.0 66.967 66.969 0.002 64 29 no 0.046 0 0 1 26 LEU QB 38 no 100.0 100.0 6.702 6.702 0.000 23 8 no 0.019 0 0 1 26 LEU QD 12 no 95.0 0.0 0.000 0.023 0.023 34 10 no 0.148 0 0 1 27 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0 1 30 ARG QB 93 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.098 0 0 1 32 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.052 0 0 1 34 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.038 0 0 1 35 LEU QB 48 no 100.0 100.0 10.736 10.736 0.000 21 9 no 0.014 0 0 1 35 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 36 PRO QB 47 no 100.0 100.0 5.253 5.255 0.001 21 8 no 0.040 0 0 1 36 PRO QD 23 no 100.0 99.9 3.839 3.842 0.002 30 12 no 0.059 0 0 1 36 PRO QG 56 no 100.0 100.0 3.290 3.290 0.000 18 8 no 0.000 0 0 1 38 ASP QB 65 no 100.0 100.0 4.714 4.714 0.000 16 3 no 0.013 0 0 1 39 VAL QG 1 no 100.0 100.0 48.043 48.043 0.000 74 36 no 0.039 0 0 1 40 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.034 0 0 1 41 ARG QB 64 no 100.0 100.0 1.154 1.154 0.000 16 3 no 0.012 0 0 1 43 ARG QB 43 no 100.0 100.0 5.194 5.194 0.001 22 6 no 0.042 0 0 1 43 ARG QD 102 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0 1 43 ARG QG 83 no 100.0 100.0 2.851 2.851 0.000 11 0 no 0.012 0 0 1 44 LEU QB 40 no 100.0 100.0 6.747 6.747 0.000 23 10 no 0.017 0 0 1 44 LEU QD 4 no 100.0 100.0 60.730 60.730 0.000 47 14 no 0.039 0 0 1 45 GLU QB 80 no 100.0 100.0 3.486 3.486 0.000 12 1 no 0.008 0 0 1 45 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.004 0 0 1 46 ARG QB 45 no 100.0 100.0 2.882 2.882 0.000 21 0 no 0.018 0 0 1 46 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 46 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0 1 47 HIS QB 20 no 100.0 100.0 7.415 7.415 0.000 31 11 no 0.005 0 0 1 48 LEU QB 32 no 100.0 100.0 7.422 7.423 0.000 27 9 no 0.039 0 0 1 48 LEU QD 13 no 100.0 0.0 0.000 0.002 0.002 34 18 no 0.062 0 0 1 49 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.044 0 0 1 50 GLN QE 98 no 100.0 100.0 1.904 1.904 0.000 7 3 no 0.000 0 0 1 50 GLN QG 72 no 100.0 100.0 2.993 2.993 0.000 15 3 no 0.002 0 0 1 51 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0 1 51 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 52 GLU QB 22 no 100.0 100.0 1.470 1.470 0.000 30 10 no 0.023 0 0 1 52 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 53 PHE QB 25 no 100.0 100.0 8.511 8.511 0.000 29 7 no 0.025 0 0 1 54 TYR QB 54 no 100.0 100.0 11.355 11.356 0.000 18 3 no 0.026 0 0 1 55 GLN QB 46 no 100.0 100.0 6.442 6.442 0.000 21 7 no 0.013 0 0 1 55 GLN QE 89 no 100.0 100.0 0.931 0.931 0.000 10 6 no 0.000 0 0 1 55 GLN QG 39 no 100.0 100.0 3.968 3.968 0.000 23 9 no 0.007 0 0 1 56 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 24 6 no 0.026 0 0 1 57 PHE QB 18 no 100.0 100.0 5.888 5.888 0.000 32 4 no 0.038 0 0 1 58 GLY QA 63 no 100.0 100.0 2.417 2.417 0.000 16 3 no 0.016 0 0 1 59 MET QB 57 no 100.0 100.0 4.415 4.416 0.001 17 2 no 0.041 0 0 1 59 MET QG 9 no 100.0 100.0 15.819 15.819 0.000 39 11 no 0.026 0 0 1 63 GLU QB 53 no 100.0 100.0 8.511 8.511 0.000 18 3 no 0.004 0 0 1 64 PHE QB 10 no 100.0 100.0 13.474 13.475 0.001 36 8 no 0.042 0 0 1 65 ASP QB 92 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.144 0 0 1 66 ARG QB 78 no 100.0 100.0 3.919 3.919 0.000 13 3 no 0.004 0 0 1 66 ARG QG 84 no 100.0 100.0 2.973 2.973 0.000 10 0 no 0.000 0 0 1 67 LEU QB 29 no 100.0 100.0 6.295 6.295 0.000 28 12 no 0.019 0 0 1 67 LEU QD 3 no 100.0 100.0 42.545 42.545 0.000 53 27 no 0.025 0 0 1 69 LEU QB 42 no 100.0 99.9 5.002 5.006 0.003 22 4 no 0.061 0 0 1 69 LEU QD 69 no 100.0 0.0 0.000 0.002 0.002 16 10 no 0.076 0 0 1 70 TRP QB 60 no 100.0 100.0 7.041 7.041 0.000 16 1 no 0.004 0 0 1 71 LYS QB 8 no 100.0 100.0 16.861 16.861 0.000 40 11 no 0.027 0 0 1 71 LYS QD 7 no 100.0 100.0 8.418 8.418 0.000 41 12 no 0.013 0 0 1 71 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.014 0 0 1 71 LYS QG 34 no 100.0 100.0 6.762 6.762 0.000 26 10 no 0.016 0 0 1 72 ARG QB 50 no 100.0 100.0 9.980 9.980 0.000 20 2 no 0.021 0 0 1 72 ARG QD 26 no 100.0 100.0 9.018 9.018 0.000 29 10 no 0.020 0 0 1 72 ARG QG 11 no 100.0 100.0 6.291 6.291 0.000 35 9 no 0.011 0 0 1 73 ASN QB 30 no 100.0 100.0 14.390 14.391 0.001 28 15 no 0.060 0 0 1 73 ASN QD 49 no 100.0 100.0 3.215 3.215 0.000 21 10 no 0.035 0 0 1 74 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.013 0 0 1 75 LEU QB 15 no 100.0 100.0 6.427 6.427 0.000 33 6 no 0.009 0 0 1 75 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.007 0 0 1 76 LYS QB 27 no 100.0 100.0 7.906 7.906 0.000 29 12 no 0.005 0 0 1 76 LYS QD 61 no 100.0 100.0 2.659 2.659 0.000 16 2 no 0.008 0 0 1 76 LYS QE 17 no 100.0 100.0 4.681 4.681 0.000 33 15 no 0.009 0 0 1 76 LYS QG 24 no 100.0 100.0 8.325 8.325 0.000 29 7 no 0.008 0 0 1 77 LYS QB 35 no 100.0 100.0 3.976 3.977 0.000 25 15 no 0.037 0 0 1 77 LYS QD 41 no 100.0 100.0 2.781 2.782 0.000 23 11 no 0.037 0 0 1 77 LYS QE 31 no 100.0 100.0 4.251 4.251 0.000 28 17 no 0.000 0 0 1 77 LYS QG 33 no 100.0 100.0 3.873 3.873 0.000 27 13 no 0.004 0 0 1 78 GLN QE 62 no 100.0 100.0 0.884 0.884 0.000 16 3 no 0.005 0 0 1 78 GLN QG 55 no 100.0 100.0 3.217 3.217 0.000 18 6 no 0.019 0 0 1 80 ARG QB 16 no 100.0 99.9 1.488 1.489 0.001 33 12 no 0.051 0 0 1 80 ARG QD 68 no 0.0 0.0 0.000 0.000 0.000 16 10 no 0.048 0 0 1 80 ARG QG 37 no 100.0 100.0 1.407 1.407 0.000 23 3 no 0.009 0 0 1 81 LEU QB 19 no 100.0 100.0 7.673 7.673 0.000 32 12 no 0.026 0 0 1 81 LEU QD 6 no 100.0 100.0 55.477 55.481 0.004 45 16 no 0.086 0 0 1 82 PHE QB 14 no 100.0 100.0 0.665 0.665 0.000 34 20 no 0.010 0 0 1 83 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.065 0 0 1 85 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0 1 85 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0 stop_ save_
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