NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
382935 | 1jrm | 5104 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jrm save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 96 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 8 _Stereo_assign_list.Deassign_percentage 8.3 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 12.422 _Stereo_assign_list.Total_e_high_states 12.422 _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 2 ILE QG 96 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.090 0 0 1 4 MET QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 ASP QB 51 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.053 0 0 1 6 CYS QB 76 no 100.0 0.0 0.000 0.058 0.058 4 0 no 0.241 0 0 1 7 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 8 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 GLY QA 34 no 100.0 0.0 0.000 0.563 0.563 8 0 yes 0.529 0 1 1 12 ASP QB 23 no 100.0 0.0 0.000 0.499 0.499 10 4 no 0.343 0 0 1 13 ASP QB 2 no 100.0 0.0 0.000 0.254 0.254 18 4 no 0.475 0 0 1 14 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 LEU QB 74 no 100.0 0.0 0.000 0.349 0.349 4 0 yes 0.561 0 1 1 15 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 17 ASN QB 72 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.042 0 0 1 18 ILE QG 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.034 0 0 1 19 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 SER QB 10 no 100.0 0.0 0.000 0.215 0.215 14 8 no 0.396 0 0 1 22 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 24 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 GLY QA 33 no 100.0 0.0 0.000 0.098 0.098 8 0 no 0.313 0 0 1 27 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 GLY QA 50 no 100.0 0.0 0.000 0.239 0.239 6 0 no 0.489 0 0 1 30 PRO QD 4 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0 1 32 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 40 GLU QG 49 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.040 0 0 1 42 LYS QB 21 no 100.0 0.0 0.000 0.248 0.248 10 4 no 0.498 0 0 1 42 LYS QG 66 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.089 0 0 1 43 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 44 HIS QB 87 no 100.0 0.0 0.000 0.026 0.026 2 0 no 0.161 0 0 1 53 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 53 ASN QD 25 no 100.0 0.0 0.000 0.004 0.004 10 8 no 0.062 0 0 1 54 ARG QD 53 no 100.0 0.0 0.000 0.113 0.113 6 4 no 0.336 0 0 1 54 ARG QG 41 no 100.0 0.0 0.000 0.113 0.113 8 4 no 0.336 0 0 1 55 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 58 LYS QB 63 no 100.0 0.0 0.000 0.091 0.091 4 0 no 0.264 0 0 1 58 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 59 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 PHE QB 40 no 100.0 0.0 0.000 0.026 0.026 8 4 no 0.161 0 0 1 61 SER QB 19 no 100.0 0.0 0.000 0.089 0.089 10 0 no 0.292 0 0 1 62 GLU QB 20 no 100.0 0.0 0.000 0.188 0.188 10 4 no 0.323 0 0 1 62 GLU QG 39 no 100.0 0.0 0.000 0.028 0.028 8 4 no 0.153 0 0 1 64 PHE QB 18 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.057 0 0 1 65 GLY QA 62 no 100.0 0.0 0.000 0.251 0.251 4 0 no 0.397 0 0 1 66 ARG QB 47 no 100.0 0.0 0.000 0.111 0.111 6 0 no 0.254 0 0 1 66 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 66 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0 1 67 ASP QB 14 no 100.0 0.0 0.000 1.031 1.031 12 4 yes 0.898 0 1 1 68 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0 1 69 GLU QB 13 no 100.0 0.0 0.000 0.095 0.095 12 4 no 0.309 0 0 1 70 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 71 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0 1 72 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 74 GLN QB 15 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 74 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 74 GLN QG 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 75 LYS QB 44 no 100.0 0.0 0.000 0.174 0.174 6 0 no 0.298 0 0 1 77 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 GLN QB 84 no 100.0 0.0 0.000 0.073 0.073 2 0 no 0.270 0 0 1 79 LYS QB 43 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.113 0 0 1 79 LYS QG 61 no 100.0 0.0 0.000 0.054 0.054 4 0 no 0.233 0 0 1 81 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 ARG QB 37 no 100.0 0.0 0.000 0.149 0.149 8 4 no 0.386 0 0 1 82 ARG QG 52 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.025 0 0 1 84 GLN QB 6 no 100.0 0.0 0.000 1.101 1.101 14 4 yes 0.646 0 2 1 84 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 85 GLY QA 11 no 100.0 0.0 0.000 1.822 1.822 12 4 yes 0.878 0 2 1 86 MET QB 31 no 100.0 0.0 0.000 0.341 0.341 8 0 no 0.492 0 0 1 86 MET QG 5 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.031 0 0 1 87 GLY QA 42 no 100.0 0.0 0.000 0.065 0.065 6 0 no 0.253 0 0 1 88 ARG QB 30 no 100.0 0.0 0.000 0.279 0.279 8 0 no 0.458 0 0 1 90 LEU QB 29 no 100.0 0.0 0.000 1.721 1.721 8 0 yes 1.056 1 2 1 92 LEU QB 17 no 100.0 0.0 0.000 0.131 0.131 10 0 no 0.321 0 0 1 93 LYS QB 16 no 100.0 0.0 0.000 0.908 0.908 10 0 yes 0.644 0 1 1 94 LEU QB 28 no 100.0 0.0 0.000 0.093 0.093 8 0 no 0.281 0 0 1 95 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 97 GLU QB 27 no 100.0 0.0 0.000 0.617 0.617 8 0 yes 0.508 0 2 1 97 GLU QG 59 no 100.0 0.0 0.000 0.073 0.073 4 0 no 0.212 0 0 1 98 LYS QB 24 no 100.0 0.0 0.000 0.088 0.088 10 8 no 0.297 0 0 1 98 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 98 LYS QE 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 98 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 PHE QB 9 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 100 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 101 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 102 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 102 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 103 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 104 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 stop_ save_
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