NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
467577 | 2kw9 | 16816 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kw9 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 98 _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 0.048 _Stereo_assign_list.Total_e_high_states 122.892 _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 12 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0 1 15 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 15 LEU QD 54 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.096 0 0 1 18 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 18 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 19 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 20 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 22 LEU QB 32 no 80.0 100.0 0.053 0.053 0.000 15 9 no 0.000 0 0 1 22 LEU QD 8 no 100.0 100.0 11.095 11.096 0.001 36 17 no 0.048 0 0 1 23 PRO QB 53 no 95.0 100.0 0.955 0.955 0.000 10 4 no 0.035 0 0 1 23 PRO QD 31 no 35.0 99.9 0.015 0.015 0.000 15 9 no 0.012 0 0 1 23 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.071 0 0 1 25 ASN QB 43 no 100.0 100.0 0.191 0.191 0.000 12 3 no 0.036 0 0 1 25 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0 1 26 LEU QB 30 no 100.0 100.0 0.005 0.005 0.000 15 5 no 0.000 0 0 1 26 LEU QD 9 no 100.0 100.0 10.851 10.852 0.001 32 14 no 0.071 0 0 1 27 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 ASP QB 48 no 60.0 99.7 0.032 0.032 0.000 11 3 no 0.036 0 0 1 29 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.014 0 0 1 29 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 30 LYS QB 17 no 100.0 99.9 0.534 0.534 0.001 23 7 no 0.088 0 0 1 30 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 LYS QE 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 30 LYS QG 26 no 100.0 100.0 0.196 0.196 0.000 16 4 no 0.000 0 0 1 31 VAL QG 7 no 100.0 100.0 18.762 18.763 0.000 43 19 no 0.050 0 0 1 33 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 33 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.033 0 0 1 34 LEU QB 14 no 100.0 100.0 0.119 0.119 0.000 25 16 no 0.000 0 0 1 34 LEU QD 4 no 100.0 100.0 16.241 16.244 0.002 52 18 no 0.109 0 0 1 35 LYS QB 19 no 100.0 100.0 0.178 0.178 0.000 21 10 no 0.000 0 0 1 35 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0 1 35 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.045 0 0 1 35 LYS QG 12 no 100.0 100.0 0.298 0.298 0.000 27 14 no 0.000 0 0 1 36 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.033 0 0 1 36 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.061 0 0 1 36 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 37 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 37 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.014 0 0 1 38 LEU QB 13 no 50.0 88.2 0.013 0.015 0.002 25 13 no 0.113 0 0 1 38 LEU QD 2 no 100.0 99.9 18.004 18.019 0.015 53 28 no 0.178 0 0 1 39 LYS QB 39 no 100.0 99.8 0.730 0.732 0.001 13 4 no 0.097 0 0 1 39 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 39 LYS QE 35 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.081 0 0 1 39 LYS QG 29 no 70.0 100.0 0.164 0.164 0.000 15 2 no 0.000 0 0 1 40 LEU QB 38 no 100.0 100.0 2.547 2.547 0.000 13 3 no 0.024 0 0 1 40 LEU QD 11 no 100.0 100.0 2.102 2.102 0.000 28 10 no 0.039 0 0 1 41 ARG QB 40 no 95.0 100.0 0.181 0.181 0.000 12 2 no 0.000 0 0 1 41 ARG QD 59 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.040 0 0 1 41 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.009 0 0 1 42 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 LEU QB 16 no 90.0 100.0 0.128 0.128 0.000 24 17 no 0.000 0 0 1 43 LEU QD 3 no 100.0 99.6 3.823 3.837 0.014 53 31 no 0.178 0 0 1 44 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 44 PRO QD 28 no 75.0 99.9 0.069 0.069 0.000 16 9 no 0.036 0 0 1 45 VAL QG 6 no 100.0 100.0 12.261 12.262 0.001 43 17 no 0.081 0 0 1 46 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 47 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 1 49 LYS QB 15 no 100.0 100.0 0.353 0.353 0.000 24 12 no 0.040 0 0 1 49 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 49 LYS QE 36 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.029 0 0 1 49 LYS QG 56 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.109 0 0 1 51 GLU QB 22 no 50.0 100.0 0.006 0.006 0.000 18 7 no 0.000 0 0 1 51 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 52 LEU QB 10 no 85.0 100.0 0.151 0.151 0.000 29 18 no 0.000 0 0 1 52 LEU QD 1 no 100.0 100.0 9.223 9.223 0.000 74 35 no 0.057 0 0 1 53 ILE QG 18 no 45.0 99.7 0.029 0.029 0.000 21 10 no 0.029 0 0 1 54 GLU QB 75 no 95.0 100.0 0.604 0.604 0.000 6 0 no 0.000 0 0 1 54 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0 1 55 ARG QB 47 no 90.0 100.0 0.077 0.077 0.000 11 2 no 0.000 0 0 1 55 ARG QD 23 no 100.0 0.0 0.000 0.000 0.000 18 14 no 0.085 0 0 1 55 ARG QG 27 no 60.0 100.0 0.232 0.232 0.000 16 6 no 0.027 0 0 1 56 LEU QB 45 no 100.0 100.0 0.088 0.088 0.000 12 5 no 0.000 0 0 1 56 LEU QD 5 no 100.0 100.0 10.386 10.388 0.001 49 18 no 0.079 0 0 1 57 ARG QB 37 no 100.0 100.0 0.187 0.187 0.000 13 2 no 0.000 0 0 1 57 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0 1 57 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0 1 59 TYR QB 21 no 75.0 100.0 0.187 0.188 0.000 19 9 no 0.027 0 0 1 60 GLN QB 25 no 85.0 99.9 0.326 0.327 0.000 17 6 no 0.044 0 0 1 60 GLN QE 20 no 45.0 98.4 0.044 0.045 0.001 20 4 no 0.054 0 0 1 60 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 ASP QB 42 no 100.0 100.0 0.702 0.702 0.000 12 3 no 0.000 0 0 1 62 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.017 0 0 1 62 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.044 0 0 1 62 GLN QG 24 no 100.0 99.9 0.700 0.701 0.001 17 1 no 0.076 0 0 1 63 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 64 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 65 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 67 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0 1 70 PRO QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 71 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 71 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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