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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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559562 |
2rsj ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rsj save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 86 _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 0.009 _Stereo_assign_list.Total_e_high_states 49.415 _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 9 ILE QG 41 no 100.0 100.0 0.786 0.786 0.000 8 0 no 0.000 0 0 1 10 PHE QB 4 no 100.0 100.0 3.369 3.369 0.000 24 10 no 0.031 0 0 1 12 CYS QB 2 no 100.0 100.0 4.823 4.823 0.000 31 7 no 0.026 0 0 1 13 GLU QG 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.122 0 0 1 14 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0 1 15 CYS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 LYS QB 13 no 100.0 100.0 0.513 0.513 0.000 16 4 no 0.000 0 0 1 17 LYS QD 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 17 LYS QG 29 no 100.0 100.0 0.830 0.830 0.000 10 1 no 0.011 0 0 1 18 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.098 0 0 1 19 PHE QB 3 no 100.0 100.0 2.296 2.296 0.000 28 14 no 0.029 0 0 1 20 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0 1 20 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0 1 22 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 23 HIS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 24 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0 1 25 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.001 0 0 1 25 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.008 0 0 1 26 GLN QB 11 no 100.0 100.0 3.314 3.315 0.000 17 2 no 0.076 0 0 1 26 GLN QG 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 28 HIS QB 14 no 100.0 100.0 0.549 0.549 0.000 15 0 no 0.021 0 0 1 29 LEU QB 18 no 100.0 100.0 1.109 1.109 0.000 14 4 no 0.013 0 0 1 29 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0 1 30 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 ARG QG 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.070 0 0 1 31 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 PRO QB 56 no 100.0 99.9 0.991 0.992 0.001 6 0 no 0.067 0 0 1 37 PRO QD 19 no 100.0 100.0 1.754 1.754 0.000 13 0 no 0.078 0 0 1 37 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 39 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0 1 39 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0 1 39 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0 1 40 CYS QB 6 no 100.0 100.0 0.603 0.603 0.000 21 5 no 0.011 0 0 1 41 PRO QB 82 no 100.0 99.9 0.343 0.343 0.000 2 0 no 0.062 0 0 1 41 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0 1 42 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 42 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 43 CYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 45 TYR QB 25 no 100.0 100.0 2.034 2.034 0.000 12 4 no 0.038 0 0 1 47 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0 1 49 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0 1 50 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0 1 52 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 53 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.004 0 0 1 53 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.006 0 0 1 54 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0 1 55 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0 1 56 HIS QB 17 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.036 0 0 1 57 LEU QB 16 no 100.0 100.0 3.262 3.262 0.000 15 4 no 0.012 0 0 1 57 LEU QD 1 no 100.0 100.0 17.285 17.285 0.000 32 11 no 0.032 0 0 1 58 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 58 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 HIS QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.012 0 0 1 63 GLU QG 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.164 0 0 1 64 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0 1 65 PHE QB 23 no 100.0 100.0 0.877 0.877 0.000 12 4 no 0.028 0 0 1 67 CYS QB 5 no 100.0 100.0 1.533 1.533 0.000 23 4 no 0.003 0 0 1 68 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 70 CYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 PHE QB 22 no 100.0 100.0 0.581 0.581 0.000 12 4 no 0.003 0 0 1 74 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 75 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 75 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 76 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 GLY QA 63 no 100.0 100.0 0.706 0.706 0.000 4 0 no 0.000 0 0 1 80 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 80 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 81 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 81 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 82 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.030 0 0 1 83 HIS QB 15 no 100.0 100.0 1.135 1.135 0.000 15 1 no 0.000 0 0 1 84 ILE QG 10 no 100.0 100.0 0.712 0.712 0.000 17 1 no 0.000 0 0 1 85 GLU QB 20 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.073 0 0 1 85 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 86 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 86 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 88 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 89 LYS QG 42 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0 1 91 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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