NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
473634 | 2kco | 16089 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kco save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 87 _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 0.438 _Stereo_assign_list.Total_e_high_states 43.945 _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 5 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 LYS QB 84 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.260 0 0 1 18 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0 1 22 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0 1 23 LYS QB 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0 1 23 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0 1 26 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 ASN QB 71 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.109 0 0 1 31 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.016 0 0 1 31 PRO QD 58 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.109 0 0 1 32 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0 1 34 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 LEU QD 42 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.144 0 0 1 38 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 42 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0 1 44 ILE QG 41 no 95.0 99.3 0.274 0.276 0.002 8 0 no 0.172 0 0 1 45 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0 1 46 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 ARG QB 35 no 90.0 98.0 0.381 0.389 0.008 9 0 no 0.257 0 0 1 49 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 49 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 56 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 ASN QB 13 no 65.0 91.2 0.339 0.372 0.033 21 3 no 0.265 0 0 1 64 ASN QD 22 no 100.0 98.8 0.740 0.749 0.009 15 1 no 0.191 0 0 1 65 VAL QG 5 no 90.0 0.0 0.000 0.063 0.063 24 4 no 0.302 0 0 1 66 LEU QB 10 no 100.0 100.0 0.453 0.453 0.000 22 5 no 0.000 0 0 1 66 LEU QD 12 no 100.0 0.0 0.000 0.006 0.006 22 8 no 0.126 0 0 1 67 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 68 PRO QD 3 no 100.0 98.1 0.500 0.509 0.010 33 18 no 0.145 0 0 1 68 PRO QG 29 no 100.0 100.0 1.979 1.979 0.001 11 4 no 0.094 0 0 1 71 ASN QB 37 no 80.0 100.0 0.008 0.008 0.000 9 2 no 0.000 0 0 1 71 ASN QD 45 no 100.0 99.9 0.597 0.598 0.000 7 2 no 0.100 0 0 1 74 LYS QB 21 no 0.0 0.0 0.000 0.010 0.010 16 8 no 0.189 0 0 1 74 LYS QG 27 no 100.0 93.3 0.985 1.055 0.070 13 1 no 0.404 0 0 1 75 LYS QB 28 no 35.0 98.1 0.092 0.094 0.002 12 0 no 0.153 0 0 1 75 LYS QG 30 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.092 0 0 1 76 VAL QG 1 no 100.0 99.4 5.589 5.621 0.032 40 10 no 0.286 0 0 1 77 LYS QB 17 no 100.0 90.8 0.329 0.362 0.033 17 5 no 0.286 0 0 1 79 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 79 LEU QD 7 no 100.0 0.0 0.000 0.002 0.002 24 10 no 0.146 0 0 1 80 GLU QB 40 no 45.0 100.0 0.015 0.015 0.000 8 0 no 0.000 0 0 1 80 GLU QG 33 no 100.0 0.0 0.000 0.003 0.003 10 6 no 0.141 0 0 1 82 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 16 6 no 0.061 0 0 1 83 GLU QB 54 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.085 0 0 1 85 PRO QD 59 no 100.0 99.9 3.093 3.096 0.002 5 0 no 0.113 0 0 1 85 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 87 ASN QB 24 no 100.0 92.9 0.335 0.361 0.026 15 5 no 0.235 0 0 1 87 ASN QD 16 no 100.0 99.2 1.651 1.664 0.013 17 4 no 0.230 0 0 1 88 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0 1 90 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 90 LEU QD 14 no 100.0 98.3 1.364 1.387 0.023 21 10 no 0.230 0 0 1 93 ARG QB 25 no 100.0 100.0 0.279 0.279 0.000 14 1 no 0.000 0 0 1 93 ARG QG 36 no 100.0 100.0 0.148 0.148 0.000 9 1 no 0.000 0 0 1 94 GLY QA 48 no 100.0 99.5 1.044 1.050 0.006 6 0 no 0.164 0 0 1 95 ILE QG 38 no 100.0 100.0 0.910 0.910 0.000 9 3 no 0.034 0 0 1 99 GLY QA 34 no 100.0 100.0 0.596 0.596 0.000 9 0 no 0.067 0 0 1 101 LYS QB 9 no 100.0 99.5 0.921 0.926 0.005 22 2 no 0.195 0 0 1 101 LYS QG 31 no 95.0 0.0 0.000 0.002 0.002 10 4 no 0.140 0 0 1 103 ARG QB 18 no 100.0 99.2 1.070 1.078 0.008 16 2 no 0.173 0 0 1 103 ARG QG 23 no 100.0 99.5 2.923 2.938 0.015 15 4 no 0.200 0 0 1 105 GLU QB 20 no 45.0 90.6 0.011 0.012 0.001 16 7 no 0.113 0 0 1 105 GLU QG 8 no 100.0 99.7 1.209 1.213 0.004 23 7 no 0.146 0 0 1 107 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 108 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 108 LEU QD 32 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.081 0 0 1 110 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 111 VAL QG 4 no 100.0 0.0 0.000 0.001 0.001 32 0 no 0.086 0 0 1 117 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 117 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 119 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 121 ILE QG 47 no 20.0 100.0 0.009 0.009 0.000 6 0 no 0.000 0 0 1 122 ASN QB 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0 1 122 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.021 0 0 1 124 VAL QG 6 no 100.0 0.0 0.000 0.006 0.006 24 8 no 0.145 0 0 1 125 LEU QB 11 no 100.0 99.7 0.739 0.741 0.002 22 8 no 0.092 0 0 1 125 LEU QD 2 no 100.0 100.0 14.925 14.929 0.003 39 11 no 0.122 0 0 1 126 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 126 LEU QD 15 no 100.0 0.0 0.000 0.008 0.008 20 8 no 0.187 0 0 1 127 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 127 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0 1 128 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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