NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
418070 | 2dt7 | 11365 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dt7 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 174 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 0.6 _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 19.655 _Stereo_assign_list.Total_e_high_states 470.111 _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 2 GLU QG 173 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0 1 4 ASN QB 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 ILE QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0 1 7 SER QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 GLY QA 136 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.072 0 0 1 9 PRO QD 107 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.072 0 0 1 10 ASN QB 127 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0 1 11 GLU QB 44 no 100.0 99.9 1.531 1.533 0.002 12 2 no 0.082 0 0 1 11 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0 1 12 PHE QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0 1 14 GLU QB 40 no 100.0 98.9 0.484 0.490 0.005 12 0 no 0.091 0 0 1 14 GLU QG 43 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.068 0 0 1 15 PHE QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 TYR QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0 1 17 ASN QB 57 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.082 0 0 1 17 ASN QD 56 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.067 0 0 1 18 ARG QB 36 no 100.0 100.0 1.195 1.195 0.000 13 4 no 0.000 0 0 1 18 ARG QD 106 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.069 0 0 1 18 ARG QG 17 no 100.0 99.4 0.294 0.296 0.002 18 5 no 0.084 0 0 1 19 LEU QB 21 no 100.0 99.9 0.581 0.581 0.000 16 5 no 0.053 0 0 1 19 LEU QD 10 no 100.0 87.6 41.022 46.854 5.832 39 10 no 0.105 0 0 1 20 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 LYS QD 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LYS QE 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0 1 20 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.050 0 0 1 21 GLN QB 98 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.083 0 0 1 21 GLN QG 97 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.082 0 0 1 22 ILE QG 50 no 100.0 100.0 1.295 1.296 0.001 10 0 no 0.057 0 0 1 23 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 23 LYS QD 96 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.077 0 0 1 23 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.063 0 0 1 23 LYS QG 46 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.071 0 0 1 24 GLU QB 108 no 100.0 100.0 0.915 0.915 0.000 5 0 no 0.000 0 0 1 24 GLU QG 42 no 100.0 99.2 1.140 1.149 0.009 12 2 no 0.085 0 0 1 25 PHE QB 39 no 100.0 99.9 2.002 2.004 0.002 12 0 no 0.066 0 0 1 26 HIS QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0 1 27 ARG QB 65 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.081 0 0 1 27 ARG QD 95 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.071 0 0 1 27 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0 1 28 LYS QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 LYS QD 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 LYS QE 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0 1 28 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0 1 30 PRO QD 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 PRO QG 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 GLU QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 32 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 33 ILE QG 92 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0 1 35 VAL QG 55 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.084 0 0 1 36 PRO QD 104 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.084 0 0 2 5 ILE QG 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 6 GLN QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 9 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0 2 11 PRO QB 160 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0 2 11 PRO QD 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 12 LYS QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 12 LYS QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 13 GLU QB 156 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0 2 13 GLU QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 14 PRO QD 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0 2 16 PRO QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 16 PRO QD 152 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0 2 17 GLU QB 151 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0 2 18 PHE QB 119 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0 2 19 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0 2 19 GLU QG 117 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.075 0 0 2 20 PHE QB 116 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0 2 21 ILE QG 91 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.076 0 0 2 23 ASP QB 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 2 24 PRO QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 24 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0 2 25 PRO QB 149 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0 2 25 PRO QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 25 PRO QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 27 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.039 0 0 2 28 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0 2 30 PHE QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 30 PHE QE 22 yes 100.0 100.0 19.783 19.791 0.008 16 7 no 0.087 0 0 2 31 ASP QB 16 no 100.0 99.0 0.920 0.929 0.009 18 5 no 0.093 0 0 2 32 LEU QB 60 no 100.0 99.7 0.592 0.593 0.002 9 3 no 0.077 0 0 2 32 LEU QD 12 no 100.0 99.9 14.907 14.924 0.017 25 8 no 0.104 0 0 2 33 ASP QB 27 no 100.0 99.6 3.374 3.387 0.013 15 3 no 0.092 0 0 2 34 VAL QG 9 no 100.0 68.4 29.073 42.478 13.405 42 10 no 0.112 0 0 2 35 VAL QG 5 no 100.0 99.9 26.473 26.491 0.018 46 11 no 0.104 0 0 2 36 LYS QB 59 no 100.0 100.0 0.613 0.614 0.000 9 2 no 0.072 0 0 2 36 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.044 0 0 2 36 LYS QE 145 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0 2 36 LYS QG 33 no 100.0 99.5 1.593 1.602 0.009 14 5 no 0.094 0 0 2 37 LEU QB 18 no 100.0 99.9 1.793 1.795 0.002 17 6 no 0.069 0 0 2 37 LEU QD 3 no 100.0 100.0 28.440 28.448 0.008 52 20 no 0.096 0 0 2 40 GLN QB 29 no 100.0 99.8 3.116 3.122 0.006 14 2 no 0.077 0 0 2 40 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.065 0 0 2 41 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 42 VAL QG 7 no 100.0 99.9 33.961 33.981 0.021 45 11 no 0.108 0 0 2 44 ARG QB 88 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.059 0 0 2 44 ARG QD 63 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.087 0 0 2 44 ARG QG 87 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.061 0 0 2 45 ASN QB 32 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.070 0 0 2 45 ASN QD 101 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.066 0 0 2 46 GLY QA 76 no 100.0 99.8 1.406 1.408 0.002 8 5 no 0.083 0 0 2 47 ARG QB 37 no 100.0 99.7 1.165 1.169 0.003 13 5 no 0.068 0 0 2 47 ARG QD 73 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.070 0 0 2 47 ARG QG 86 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.080 0 0 2 48 GLN QB 115 no 100.0 99.9 0.902 0.903 0.001 4 0 no 0.068 0 0 2 48 GLN QG 72 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.061 0 0 2 49 PHE QB 20 no 100.0 99.7 0.775 0.777 0.002 16 5 no 0.066 0 0 2 50 LEU QB 24 no 100.0 99.9 2.872 2.875 0.003 16 8 no 0.070 0 0 2 50 LEU QD 6 no 100.0 99.9 42.255 42.296 0.041 46 19 no 0.115 0 0 2 52 GLN QB 38 no 100.0 99.8 0.966 0.968 0.002 12 0 no 0.061 0 0 2 52 GLN QE 134 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.061 0 0 2 52 GLN QG 26 no 100.0 98.8 0.671 0.679 0.008 15 0 no 0.075 0 0 2 53 LEU QB 15 no 100.0 99.9 3.841 3.845 0.004 19 8 no 0.071 0 0 2 53 LEU QD 1 no 100.0 99.9 34.020 34.044 0.023 53 18 no 0.115 0 0 2 54 MET QB 28 no 100.0 99.8 1.213 1.216 0.003 15 6 no 0.071 0 0 2 54 MET QG 14 no 100.0 0.0 0.000 0.003 0.003 20 10 no 0.070 0 0 2 55 GLN QB 49 no 100.0 99.9 4.182 4.186 0.004 10 0 no 0.074 0 0 2 55 GLN QE 133 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.092 0 0 2 55 GLN QG 85 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0 2 56 LYS QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 56 LYS QD 41 no 100.0 0.0 0.000 0.003 0.003 12 2 no 0.089 0 0 2 56 LYS QE 67 no 0.0 0.0 0.000 0.001 0.001 8 2 no 0.065 0 0 2 56 LYS QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0 2 57 GLU QB 58 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.095 0 0 2 57 GLU QG 132 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.058 0 0 2 58 GLN QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 58 GLN QE 131 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.077 0 0 2 58 GLN QG 19 no 100.0 99.9 1.524 1.526 0.002 17 8 no 0.077 0 0 2 59 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 59 ARG QD 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 2 59 ARG QG 71 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.078 0 0 2 60 ASN QB 45 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.065 0 0 2 60 ASN QD 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0 2 61 TYR QB 83 no 100.0 100.0 0.754 0.754 0.000 6 0 no 0.000 0 0 2 62 GLN QB 51 no 100.0 99.8 1.377 1.379 0.002 10 1 no 0.087 0 0 2 62 GLN QE 129 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.081 0 0 2 62 GLN QG 62 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.084 0 0 2 63 PHE QB 100 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.062 0 0 2 64 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 65 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.066 0 0 2 66 LEU QB 23 no 100.0 100.0 1.862 1.862 0.000 16 8 no 0.047 0 0 2 66 LEU QD 2 no 100.0 100.0 32.505 32.515 0.010 53 21 no 0.089 0 0 2 67 ARG QB 48 no 100.0 100.0 1.664 1.664 0.000 11 3 no 0.063 0 0 2 67 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0 2 67 ARG QG 47 no 100.0 99.9 1.277 1.279 0.002 11 2 no 0.059 0 0 2 68 PRO QB 61 no 100.0 99.8 1.973 1.977 0.004 8 0 no 0.065 0 0 2 68 PRO QD 31 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.059 0 0 2 68 PRO QG 78 no 100.0 99.7 1.593 1.597 0.004 7 0 no 0.069 0 0 2 69 GLN QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 69 GLN QG 81 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0 2 70 HIS QB 30 no 100.0 100.0 4.002 4.004 0.002 14 3 no 0.068 0 0 2 71 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0 2 72 LEU QB 13 no 100.0 99.9 2.931 2.933 0.002 21 8 no 0.066 0 0 2 72 LEU QD 11 no 100.0 100.0 17.839 17.846 0.007 30 11 no 0.096 0 0 2 73 PHE QB 53 no 100.0 99.9 0.425 0.425 0.000 10 2 no 0.046 0 0 2 74 ASN QB 112 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.070 0 0 2 74 ASN QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0 2 75 TYR QB 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.051 0 0 2 76 PHE QB 35 no 100.0 99.7 1.730 1.734 0.005 13 3 no 0.087 0 0 2 78 LYS QB 70 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.085 0 0 2 78 LYS QD 80 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.075 0 0 2 78 LYS QE 103 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.079 0 0 2 78 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 2 79 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 2 79 LEU QD 4 no 100.0 100.0 39.341 39.359 0.018 50 17 no 0.119 0 0 2 80 VAL QG 8 no 100.0 99.9 25.549 25.565 0.016 43 5 no 0.108 0 0 2 81 GLU QB 110 no 100.0 100.0 2.515 2.515 0.000 4 0 no 0.018 0 0 2 81 GLU QG 34 no 100.0 99.5 1.088 1.094 0.006 13 1 no 0.081 0 0 2 82 GLN QB 52 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.088 0 0 2 82 GLN QE 174 no 0.0 0.0 0.000 0.001 0.001 2 2 no 0.082 0 0 2 82 GLN QG 79 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.077 0 0 2 83 TYR QB 25 no 100.0 100.0 1.145 1.145 0.000 15 0 no 0.041 0 0 2 85 LYS QB 138 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0 2 85 LYS QD 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 85 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.074 0 0 stop_ save_
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