NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
591882 | 2mqk | 25037 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqk save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 67 _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 0.207 _Stereo_assign_list.Total_e_high_states 137.159 _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 3 MET QB 31 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.074 0 0 1 5 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 ASP QB 38 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.064 0 0 1 8 ILE QG 36 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.076 0 0 1 9 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 9 ARG QG 27 no 100.0 99.9 1.529 1.530 0.001 11 0 no 0.075 0 0 1 11 GLY QA 34 no 100.0 99.8 0.776 0.777 0.002 8 0 no 0.085 0 0 1 12 LEU QB 9 no 100.0 99.7 3.166 3.176 0.010 20 4 no 0.088 0 0 1 12 LEU QD 2 no 100.0 100.0 28.882 28.896 0.013 35 13 no 0.164 0 0 1 13 ARG QG 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0 1 15 LEU QB 21 no 100.0 99.9 3.202 3.205 0.003 15 2 no 0.086 0 0 1 15 LEU QD 16 no 0.0 0.0 0.000 0.013 0.013 16 4 no 0.127 0 0 1 16 VAL QG 29 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.102 0 0 1 17 GLU QB 58 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.084 0 0 1 17 GLU QG 44 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.083 0 0 1 18 ASN QB 23 no 100.0 100.0 1.795 1.795 0.000 14 4 no 0.058 0 0 1 18 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0 1 20 GLU QG 10 no 100.0 99.1 1.368 1.382 0.013 20 6 no 0.107 0 0 1 23 PHE QB 26 no 95.0 99.9 3.801 3.806 0.005 11 0 no 0.110 0 0 1 24 LYS QB 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0 1 24 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.059 0 0 1 25 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 GLN QG 32 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.065 0 0 1 26 ILE QG 12 no 100.0 100.0 1.585 1.586 0.001 19 0 no 0.074 0 0 1 28 LEU QB 24 no 100.0 99.9 2.905 2.907 0.002 12 3 no 0.080 0 0 1 28 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 29 GLU QB 20 no 100.0 99.8 2.476 2.481 0.005 15 1 no 0.095 0 0 1 29 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 30 SER QB 11 no 100.0 99.7 2.662 2.670 0.008 20 7 no 0.095 0 0 1 32 LEU QB 18 no 100.0 99.8 2.524 2.531 0.006 16 6 no 0.097 0 0 1 32 LEU QD 3 no 100.0 100.0 17.008 17.015 0.006 31 10 no 0.098 0 0 1 33 SER QB 55 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0 1 35 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0 1 37 ILE QG 7 no 100.0 99.9 5.498 5.505 0.007 22 4 no 0.099 0 0 1 38 SER QB 43 no 0.0 0.0 0.000 0.006 0.006 6 0 no 0.096 0 0 1 39 SER QB 30 no 0.0 0.0 0.000 0.006 0.006 10 2 no 0.116 0 0 1 40 PHE QB 6 no 100.0 100.0 4.297 4.298 0.001 23 9 no 0.085 0 0 1 41 ILE QG 13 no 100.0 99.8 2.958 2.964 0.006 19 2 no 0.085 0 0 1 42 ASN QB 37 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.080 0 0 1 43 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0 1 44 LYS QB 28 no 100.0 100.0 2.494 2.494 0.001 10 0 no 0.067 0 0 1 44 LYS QG 46 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.078 0 0 1 45 TYR QB 22 no 100.0 100.0 2.660 2.661 0.001 15 4 no 0.077 0 0 1 49 ASN QB 54 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0 1 49 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 51 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 VAL QG 4 no 100.0 0.0 0.000 0.004 0.004 24 4 no 0.096 0 0 1 53 SER QB 42 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0 1 54 GLN QB 41 no 100.0 99.7 0.777 0.780 0.002 7 2 no 0.084 0 0 1 54 GLN QE 40 no 100.0 0.0 0.000 0.002 0.002 8 8 no 0.082 0 0 1 54 GLN QG 47 no 100.0 100.0 0.427 0.427 0.000 5 0 no 0.000 0 0 1 56 LEU QB 17 no 100.0 99.9 4.121 4.125 0.003 16 6 no 0.098 0 0 1 56 LEU QD 1 no 100.0 99.9 32.850 32.869 0.019 46 16 no 0.102 0 0 1 57 GLN QB 25 no 100.0 99.9 1.547 1.549 0.002 12 4 no 0.073 0 0 1 57 GLN QE 39 no 100.0 0.0 0.000 0.002 0.002 8 6 no 0.083 0 0 1 57 GLN QG 5 no 100.0 99.6 2.073 2.082 0.009 23 6 no 0.088 0 0 1 58 ARG QB 53 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.089 0 0 1 58 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0 1 59 TRP QB 19 no 100.0 99.8 1.570 1.574 0.004 15 1 no 0.075 0 0 1 60 LEU QB 15 no 100.0 99.7 1.583 1.588 0.004 16 4 no 0.100 0 0 1 60 LEU QD 8 no 95.0 0.0 0.000 0.007 0.007 20 4 no 0.107 0 0 1 61 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0 1 61 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 TYR QB 14 no 100.0 98.8 0.417 0.422 0.005 17 0 no 0.083 0 0 1 64 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0 stop_ save_
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