NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
441440 | 2kb3 | 16038 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kb3 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 101 _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 30 _Stereo_assign_list.Total_e_low_states 0.052 _Stereo_assign_list.Total_e_high_states 0.081 _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 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0 1 10 PRO QD 98 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0 1 11 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0 1 13 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0 1 16 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0 1 23 LEU QB 94 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.092 0 0 1 23 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 MET QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0 1 27 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 GLU QG 84 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.197 0 0 1 41 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 PRO QB 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.143 0 0 1 43 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.100 0 0 1 43 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0 1 46 SER QB 27 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0 1 48 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0 1 48 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 52 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0 1 53 ARG QG 76 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0 1 55 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 60 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0 1 63 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 GLN QB 21 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.124 0 0 1 65 GLN QG 20 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.238 0 0 1 72 ARG QB 71 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0 1 72 ARG QG 19 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.087 0 0 1 75 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0 1 75 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0 1 76 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 77 ASP QB 3 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0 1 78 ILE QG 69 no 46.7 99.5 0.029 0.029 0.000 2 0 no 0.064 0 0 1 80 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 ARG QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0 1 88 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 HIS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 91 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 93 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 95 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0 1 98 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 98 GLU QG 60 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.118 0 0 1 99 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 100 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 101 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 102 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 103 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0 1 104 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0 1 107 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 107 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0 1 108 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 111 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 112 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 114 ARG QG 51 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.251 0 0 1 115 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0 1 116 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0 1 117 ARG QD 10 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.140 0 0 1 117 ARG QG 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0 1 118 ASN QB 9 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0 1 120 GLN QE 47 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.235 0 0 1 121 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 122 MET QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 122 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 123 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0 1 123 GLN QG 43 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.096 0 0 1 126 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0 1 127 GLU QB 1 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.149 0 0 1 127 GLU QG 7 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.141 0 0 1 128 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 132 LYS QB 6 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 132 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0 1 133 PHE QB 5 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0 1 134 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 135 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 137 PHE QB 4 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 138 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 141 PRO QB 37 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0 1 141 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0 1 143 GLU QB 35 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.158 0 0 1 143 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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