NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
650667 | 6y6m | 34493 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6y6m save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 114 _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 0.226 _Stereo_assign_list.Total_e_high_states 38.724 _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 5 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.085 0 0 1 10 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0 1 11 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0 1 15 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 15 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.053 0 0 1 16 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 16 LEU QD 14 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.105 0 0 1 19 TYR QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0 1 23 GLN QB 40 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.107 0 0 1 23 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 CYS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 1 25 CYS QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 GLU QG 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.137 0 0 1 27 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 ARG QG 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0 1 28 GLN QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 LEU QD 13 no 0.0 0.0 0.000 0.003 0.003 10 4 no 0.158 0 0 1 35 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0 1 42 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 ASP QB 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.118 0 0 1 44 HIS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 45 LEU QD 5 no 0.0 0.0 0.000 0.003 0.003 20 4 no 0.186 0 0 1 47 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 48 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0 1 50 PRO QB 37 no 100.0 100.0 2.155 2.155 0.000 6 0 no 0.049 0 0 1 51 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 53 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 55 MET QB 19 no 100.0 96.7 0.578 0.598 0.019 8 0 no 0.222 0 0 1 55 MET QG 44 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.158 0 0 1 57 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0 1 60 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0 1 60 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 VAL QG 1 no 100.0 100.0 22.277 22.288 0.011 32 2 no 0.139 0 0 1 71 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0 1 71 LYS QG 95 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.183 0 0 1 72 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 VAL QG 33 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.144 0 0 1 77 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0 1 78 LEU QD 32 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.114 0 0 1 79 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 GLU QB 91 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.129 0 0 1 80 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 81 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 81 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.094 0 0 1 82 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 VAL QG 2 no 100.0 99.9 7.687 7.697 0.010 27 2 no 0.143 0 0 1 85 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 VAL QG 4 no 100.0 0.0 0.000 0.104 0.104 20 2 no 0.404 0 0 1 90 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 90 GLU QG 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.074 0 0 1 91 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 91 LEU QD 3 no 100.0 0.0 0.000 0.002 0.002 24 8 no 0.097 0 0 1 92 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0 1 92 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 95 SER QB 56 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.282 0 0 1 97 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 98 ASN QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 LEU QB 83 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.143 0 0 1 100 LEU QD 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0 1 103 SER QB 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.128 0 0 1 104 GLU QG 17 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.133 0 0 1 108 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0 1 108 ARG QD 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.097 0 0 1 108 ARG QG 55 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.279 0 0 1 109 ILE QG 7 no 100.0 99.6 0.450 0.452 0.002 12 2 no 0.082 0 0 1 111 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 112 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 112 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0 1 114 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0 1 116 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0 1 116 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.086 0 0 1 119 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 120 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 120 LEU QD 8 no 0.0 0.0 0.000 0.003 0.003 12 4 no 0.113 0 0 1 121 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0 1 121 PRO QD 41 no 100.0 100.0 2.638 2.639 0.000 6 2 no 0.047 0 0 1 122 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 124 LYS QB 11 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.132 0 0 1 125 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0 1 126 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 127 VAL QG 6 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.108 0 0 1 130 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 131 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 1 132 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 133 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0 1 133 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.067 0 0 1 134 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 136 GLY QA 74 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.095 0 0 1 137 ASP QB 23 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.123 0 0 1 138 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 139 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 142 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 143 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.091 0 0 1 146 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 149 GLY QA 47 no 100.0 99.9 2.712 2.716 0.004 4 0 no 0.122 0 0 1 150 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 151 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 151 LEU QD 22 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.077 0 0 1 152 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.014 0 0 1 154 CYS QB 26 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0 1 157 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 158 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 158 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.043 0 0 1 159 GLU QB 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.110 0 0 1 159 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0 1 160 ASN QB 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0 stop_ save_
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