NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
439292 | 2k6a | 15863 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k6a save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 61 _Stereo_assign_list.Swap_count 6 _Stereo_assign_list.Swap_percentage 9.8 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 6.6 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 3.914 _Stereo_assign_list.Total_e_high_states 12.310 _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 1 SER QB 55 no 90.0 89.3 0.030 0.034 0.004 4 0 no 0.596 0 1 1 5 ILE QG 32 no 55.0 75.3 0.441 0.585 0.145 9 1 no 0.801 0 6 1 6 GLY QA 19 no 35.0 79.3 0.022 0.028 0.006 12 6 no 0.341 0 0 1 7 PRO QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 7 PRO QD 10 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 8 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 8 ASN QD 52 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0 1 10 CYS QB 12 no 15.0 100.0 0.010 0.010 0.000 14 3 no 0.000 0 0 1 11 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 12 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 15 TYR QB 5 yes 95.0 85.7 0.114 0.133 0.019 17 5 no 0.459 0 0 1 16 LYS QB 14 no 85.0 40.9 0.065 0.159 0.094 14 6 no 0.310 0 0 1 16 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 17 PRO QB 11 no 100.0 93.8 1.331 1.418 0.087 15 7 no 0.025 0 0 1 17 PRO QD 2 yes 95.0 69.5 0.111 0.160 0.049 23 14 no 0.459 0 0 1 17 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 18 TYR QB 8 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.000 0 0 1 19 CYS QB 24 no 100.0 100.0 0.004 0.004 0.000 10 1 no 0.270 0 0 1 20 CYS QB 16 no 95.0 59.3 1.665 2.809 1.144 13 2 yes 1.397 1 1 1 21 GLN QB 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 21 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 21 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 MET QB 20 no 100.0 91.5 0.004 0.004 0.000 11 0 no 0.280 0 0 1 23 MET QG 59 no 100.0 98.9 0.001 0.001 0.000 1 1 no 0.155 0 0 1 25 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 SER QB 37 no 90.0 68.7 0.096 0.140 0.044 8 2 yes 1.013 1 3 1 28 SER QB 34 no 100.0 99.3 0.021 0.021 0.000 9 3 no 0.459 0 0 1 29 LEU QB 33 yes 90.0 93.3 1.506 1.614 0.108 9 2 no 0.546 0 1 1 30 GLY QA 36 yes 100.0 98.9 0.105 0.106 0.001 8 1 no 0.155 0 0 1 31 CYS QB 23 no 5.0 100.0 0.000 0.000 0.000 11 5 no 0.000 0 0 1 34 GLY QA 21 yes 100.0 99.9 0.174 0.174 0.000 11 4 no 0.037 0 0 1 36 ILE QG 31 no 90.0 87.7 0.014 0.016 0.002 9 0 no 0.440 0 0 1 37 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0 1 38 SER QB 27 no 10.0 99.9 0.006 0.006 0.000 10 2 no 0.012 0 0 1 39 GLN QB 38 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.010 0 0 1 39 GLN QE 51 no 30.0 96.4 0.167 0.174 0.006 5 3 no 0.347 0 0 1 39 GLN QG 13 no 95.0 30.6 0.000 0.001 0.001 14 6 no 0.126 0 0 1 40 CYS QB 15 no 35.0 93.0 0.082 0.089 0.006 13 1 no 0.264 0 0 1 41 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 LYS QE 58 no 95.0 65.3 0.002 0.002 0.001 1 1 no 0.127 0 0 1 46 CYS QB 17 no 95.0 48.5 0.043 0.090 0.046 13 7 no 0.127 0 0 1 47 CYS QB 9 no 100.0 100.0 0.012 0.012 0.000 16 8 no 0.410 0 0 1 48 LYS QB 3 yes 95.0 99.9 1.733 1.735 0.002 19 9 no 0.118 0 0 1 48 LYS QE 50 no 80.0 7.5 0.010 0.138 0.127 5 3 no 0.000 0 0 1 48 LYS QG 56 no 35.0 98.3 0.031 0.031 0.001 3 3 no 0.088 0 0 1 49 ASP QB 6 no 80.0 60.3 0.053 0.087 0.035 17 10 yes 1.299 1 1 1 50 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0 1 53 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0 1 53 ASN QD 41 no 100.0 100.0 0.033 0.033 0.000 7 4 no 0.383 0 0 1 55 GLY QA 49 no 15.0 25.9 0.042 0.164 0.121 5 1 no 0.538 0 1 1 56 ASN QB 28 no 15.0 100.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 56 ASN QD 47 no 100.0 100.0 0.010 0.010 0.000 6 3 no 0.364 0 0 1 59 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 60 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 61 ILE QG 26 no 95.0 85.8 0.075 0.087 0.012 10 2 no 0.000 0 0 1 62 ASN QB 4 no 100.0 97.9 0.050 0.051 0.001 18 10 no 0.706 0 2 1 62 ASN QD 35 no 100.0 100.0 0.061 0.061 0.000 9 4 no 0.657 0 2 1 65 ASN QB 7 no 55.0 60.0 0.227 0.379 0.152 16 6 yes 1.684 3 5 1 65 ASN QD 1 no 40.0 2.0 0.034 1.732 1.698 27 16 no 0.151 0 0 1 66 CYS QB 25 no 10.0 76.7 0.010 0.013 0.003 10 2 no 0.127 0 0 stop_ save_
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