NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
414876 | 2d7l | 11134 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d7l save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 78 _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 0.000 _Stereo_assign_list.Total_e_high_states 204.683 _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 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 9 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 PRO QD 62 no 100.0 100.0 0.809 0.809 0.000 8 2 no 0.000 0 0 1 9 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 12 GLY QA 10 no 100.0 100.0 2.469 2.469 0.000 27 8 no 0.000 0 0 1 13 PHE QB 58 no 100.0 100.0 1.546 1.546 0.000 9 2 no 0.000 0 0 1 14 GLN QB 19 no 100.0 100.0 1.049 1.049 0.000 20 2 no 0.000 0 0 1 14 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 14 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 15 MET QB 6 no 100.0 100.0 2.318 2.318 0.000 29 11 no 0.000 0 0 1 16 TRP QB 5 no 100.0 100.0 2.266 2.266 0.000 29 10 no 0.001 0 0 1 17 LEU QB 25 no 100.0 100.0 1.051 1.051 0.000 18 3 no 0.000 0 0 1 17 LEU QD 2 no 100.0 100.0 19.892 19.892 0.000 39 12 no 0.000 0 0 1 18 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 19 GLU QB 31 no 100.0 100.0 1.907 1.907 0.000 16 4 no 0.000 0 0 1 19 GLU QG 56 no 100.0 100.0 0.481 0.481 0.000 9 1 no 0.000 0 0 1 20 ASN QB 24 no 100.0 100.0 1.905 1.905 0.000 18 3 no 0.000 0 0 1 20 ASN QD 12 no 100.0 100.0 2.271 2.271 0.000 23 6 no 0.000 0 0 1 21 ARG QB 23 no 100.0 100.0 2.218 2.218 0.000 19 7 no 0.001 0 0 1 21 ARG QD 38 no 100.0 100.0 1.911 1.911 0.000 14 4 no 0.001 0 0 1 21 ARG QG 36 no 100.0 100.0 1.964 1.964 0.000 14 1 no 0.001 0 0 1 23 ASN QB 49 no 100.0 100.0 1.815 1.815 0.000 12 5 no 0.000 0 0 1 23 ASN QD 63 no 100.0 100.0 0.811 0.811 0.000 7 3 no 0.000 0 0 1 24 ILE QG 20 no 100.0 100.0 3.359 3.359 0.000 20 6 no 0.000 0 0 1 25 LEU QB 48 no 100.0 100.0 4.199 4.199 0.000 12 4 no 0.000 0 0 1 25 LEU QD 9 no 100.0 100.0 33.614 33.614 0.000 28 10 no 0.000 0 0 1 27 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 28 ASN QB 18 no 100.0 100.0 2.763 2.763 0.000 20 2 no 0.000 0 0 1 29 PRO QB 72 no 100.0 100.0 0.407 0.407 0.000 3 0 no 0.000 0 0 1 29 PRO QD 54 no 100.0 100.0 1.891 1.891 0.000 10 2 no 0.000 0 0 1 29 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 31 PHE QB 14 no 100.0 100.0 4.995 4.995 0.000 23 9 no 0.000 0 0 1 32 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 33 ASP QB 33 no 100.0 100.0 3.299 3.299 0.000 15 0 no 0.000 0 0 1 34 GLU QB 35 no 100.0 100.0 1.721 1.721 0.000 14 0 no 0.000 0 0 1 36 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 37 ILE QG 17 no 100.0 100.0 2.007 2.007 0.000 21 7 no 0.000 0 0 1 38 ILE QG 16 no 100.0 100.0 2.759 2.759 0.000 21 4 no 0.000 0 0 1 39 LYS QG 43 no 100.0 100.0 0.899 0.899 0.000 13 0 no 0.003 0 0 1 40 GLU QB 22 no 100.0 100.0 2.052 2.052 0.000 19 2 no 0.000 0 0 1 40 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 41 GLY QA 7 no 100.0 100.0 2.540 2.540 0.000 28 7 no 0.001 0 0 1 42 MET QB 51 no 100.0 100.0 1.832 1.832 0.000 10 0 no 0.000 0 0 1 42 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 43 ILE QG 42 no 100.0 100.0 3.698 3.698 0.000 13 0 no 0.000 0 0 1 44 ARG QB 21 no 100.0 100.0 2.268 2.268 0.000 20 8 no 0.000 0 0 1 44 ARG QD 32 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 44 ARG QG 44 no 100.0 100.0 2.600 2.600 0.000 12 0 no 0.000 0 0 1 45 PHE QB 29 no 100.0 100.0 0.850 0.850 0.000 16 3 no 0.000 0 0 1 46 ARG QB 57 no 100.0 100.0 1.378 1.378 0.000 9 2 no 0.001 0 0 1 47 VAL QG 15 no 100.0 100.0 7.981 7.981 0.000 22 4 no 0.000 0 0 1 48 LEU QB 3 no 100.0 100.0 9.188 9.188 0.000 30 16 no 0.010 0 0 1 48 LEU QD 1 no 100.0 100.0 11.903 11.903 0.000 47 18 no 0.001 0 0 1 49 SER QB 47 no 100.0 100.0 2.266 2.266 0.000 12 2 no 0.000 0 0 1 51 GLU QB 50 no 100.0 100.0 0.361 0.361 0.000 11 3 no 0.000 0 0 1 51 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 52 GLU QB 13 no 100.0 100.0 0.481 0.481 0.000 23 8 no 0.000 0 0 1 52 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.003 0 0 1 53 ARG QD 30 no 100.0 100.0 0.332 0.332 0.000 16 4 no 0.001 0 0 1 53 ARG QG 37 no 100.0 100.0 0.625 0.625 0.000 14 4 no 0.000 0 0 1 54 LYS QG 28 no 100.0 100.0 1.935 1.935 0.000 16 3 no 0.001 0 0 1 55 VAL QG 4 no 100.0 100.0 32.690 32.690 0.000 29 8 no 0.000 0 0 1 56 TRP QB 11 no 100.0 100.0 4.106 4.106 0.000 24 8 no 0.000 0 0 1 58 ASN QB 34 no 100.0 100.0 4.460 4.460 0.000 14 0 no 0.000 0 0 1 58 ASN QD 27 no 100.0 100.0 1.076 1.076 0.000 16 2 no 0.000 0 0 1 59 LYS QB 8 no 100.0 100.0 1.467 1.467 0.000 28 10 no 0.005 0 0 1 59 LYS QD 26 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.004 0 0 1 59 LYS QE 41 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0 1 59 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0 1 61 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 63 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 63 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 stop_ save_
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