NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
398932 | 1ttv | 6248 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ttv save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 176 _Stereo_assign_list.Swap_count 6 _Stereo_assign_list.Swap_percentage 3.4 _Stereo_assign_list.Deassign_count 9 _Stereo_assign_list.Deassign_percentage 5.1 _Stereo_assign_list.Model_count 18 _Stereo_assign_list.Total_e_low_states 33.194 _Stereo_assign_list.Total_e_high_states 420.640 _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 HIS QB 172 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 3 ILE QG 144 no 11.1 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 ASP QB 92 no 50.0 92.0 0.092 0.100 0.008 4 0 no 0.377 0 0 1 8 GLN QB 113 no 11.1 98.3 0.001 0.001 0.000 3 0 no 0.019 0 0 1 8 GLN QG 95 no 83.3 86.9 0.179 0.205 0.027 4 1 no 0.533 0 2 1 9 GLU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 GLU QG 91 no 5.6 99.9 0.004 0.004 0.000 4 0 no 0.005 0 0 1 10 LYS QB 171 no 88.9 99.6 0.374 0.375 0.002 1 0 no 0.101 0 0 1 10 LYS QD 170 no 83.3 99.9 0.875 0.876 0.001 1 0 no 0.066 0 0 1 10 LYS QG 169 no 44.4 87.3 0.001 0.001 0.000 1 0 no 0.040 0 0 1 11 LEU QB 90 no 33.3 99.5 0.072 0.073 0.000 4 0 no 0.054 0 0 1 11 LEU QD 23 no 33.3 24.3 0.125 0.516 0.391 8 1 yes 0.593 0 12 1 12 VAL QG 26 no 100.0 100.0 6.175 6.178 0.003 8 2 no 0.164 0 0 1 13 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 GLN QG 94 no 100.0 99.9 0.419 0.420 0.000 4 1 no 0.034 0 0 1 14 PRO QB 149 no 88.9 27.0 0.008 0.029 0.021 2 1 no 0.375 0 0 1 14 PRO QD 75 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.025 0 0 1 14 PRO QG 121 no 38.9 65.7 0.004 0.007 0.002 3 3 no 0.081 0 0 1 16 PRO QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 PRO QD 117 no 16.7 100.0 0.012 0.012 0.000 3 1 no 0.000 0 0 1 16 PRO QG 168 no 100.0 95.9 0.004 0.004 0.000 1 0 no 0.023 0 0 1 17 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 17 LEU QD 19 no 100.0 99.2 5.238 5.279 0.041 9 1 no 0.495 0 0 1 18 LEU QB 66 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.003 0 0 1 18 LEU QD 32 no 100.0 100.0 4.244 4.244 0.000 7 1 no 0.000 0 0 1 19 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 LEU QD 5 no 100.0 97.8 3.075 3.145 0.069 13 3 no 0.378 0 0 1 20 SER QB 141 no 44.4 99.8 0.015 0.015 0.000 2 0 no 0.024 0 0 1 21 LEU QB 69 yes 100.0 99.7 0.224 0.224 0.001 5 1 no 0.000 0 0 1 21 LEU QD 18 no 100.0 93.5 2.144 2.292 0.149 10 6 no 0.399 0 0 1 22 LEU QB 25 no 77.8 93.1 0.025 0.027 0.002 8 2 no 0.046 0 0 1 22 LEU QD 3 no 100.0 98.9 3.260 3.295 0.035 15 6 no 0.375 0 0 1 23 LYS QB 111 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.057 0 0 1 23 LYS QD 88 no 66.7 98.8 0.086 0.087 0.001 4 0 no 0.125 0 0 1 23 LYS QE 150 no 88.9 100.0 0.869 0.869 0.000 2 2 no 0.007 0 0 1 23 LYS QG 65 no 38.9 95.5 0.032 0.033 0.001 5 0 no 0.085 0 0 1 24 SER QB 52 no 100.0 0.0 0.000 3.427 3.427 6 2 no 0.000 0 0 1 26 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 GLN QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 GLN QE 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 GLN QG 138 no 16.7 100.0 0.004 0.004 0.000 2 0 no 0.003 0 0 1 29 LYS QB 30 no 100.0 99.9 0.243 0.243 0.000 7 0 no 0.019 0 0 1 29 LYS QD 167 no 22.2 98.4 0.000 0.000 0.000 1 0 no 0.008 0 0 1 29 LYS QE 74 no 100.0 100.0 0.395 0.395 0.000 5 2 no 0.009 0 0 1 29 LYS QG 86 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.006 0 0 1 30 GLU QB 64 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.002 0 0 1 30 GLU QG 166 no 5.6 99.6 0.000 0.000 0.000 1 0 no 0.002 0 0 1 32 PHE QB 28 no 100.0 100.0 0.225 0.225 0.000 8 4 no 0.029 0 0 1 32 PHE QD 2 no 100.0 100.0 74.501 74.502 0.001 17 11 no 0.036 0 0 1 32 PHE QE 27 no 100.0 99.7 18.795 18.854 0.059 8 4 no 0.378 0 0 1 34 MET QB 165 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 34 MET QG 55 no 77.8 99.6 0.394 0.396 0.002 6 3 no 0.078 0 0 1 35 LYS QB 34 no 94.4 99.9 0.407 0.407 0.000 7 2 no 0.031 0 0 1 35 LYS QD 137 no 50.0 88.8 0.007 0.008 0.001 2 0 no 0.062 0 0 1 35 LYS QE 120 no 94.4 99.9 0.678 0.679 0.001 3 2 no 0.089 0 0 1 36 GLU QB 16 no 88.9 98.5 0.050 0.050 0.001 10 3 no 0.047 0 0 1 36 GLU QG 110 no 94.4 99.9 0.108 0.108 0.000 3 0 no 0.015 0 0 1 37 VAL QG 15 no 100.0 99.8 3.810 3.816 0.006 10 3 no 0.208 0 0 1 38 LEU QB 63 no 100.0 99.4 0.229 0.230 0.001 5 0 no 0.052 0 0 1 38 LEU QD 8 no 66.7 20.8 0.630 3.037 2.406 11 3 yes 2.498 7 18 1 39 TYR QB 14 no 100.0 100.0 0.000 0.000 0.000 10 2 no 0.025 0 0 1 39 TYR QD 51 no 61.1 42.2 0.878 2.079 1.201 6 2 yes 1.736 7 10 1 39 TYR QE 176 no 61.1 31.7 0.054 0.169 0.115 1 1 no 0.975 0 4 1 40 HIS QB 13 no 100.0 100.0 0.714 0.714 0.000 10 1 no 0.000 0 0 1 41 LEU QB 43 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 41 LEU QD 54 no 100.0 96.8 5.829 6.019 0.190 6 3 no 0.435 0 0 1 42 GLY QA 22 no 11.1 75.2 0.010 0.013 0.003 8 0 no 0.170 0 0 1 43 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 43 GLN QG 46 no 100.0 86.1 1.049 1.218 0.169 6 1 no 0.975 0 4 1 44 TYR QB 7 no 100.0 99.9 0.592 0.592 0.000 11 2 no 0.032 0 0 1 44 TYR QD 10 no 88.9 85.7 17.151 20.020 2.868 11 5 yes 3.332 11 14 1 44 TYR QE 11 no 88.9 89.2 52.940 59.338 6.398 11 6 yes 4.194 14 14 1 45 ILE QG 116 yes 94.4 23.1 0.367 1.588 1.221 3 1 no 0.017 0 0 1 46 MET QB 108 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 46 MET QG 164 no 100.0 100.0 0.135 0.135 0.000 1 0 no 0.011 0 0 1 48 LYS QB 42 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.016 0 0 1 48 LYS QD 68 no 100.0 33.1 0.209 0.631 0.422 5 1 no 0.012 0 0 1 48 LYS QE 148 no 33.3 94.5 0.366 0.388 0.021 2 1 no 0.000 0 0 1 48 LYS QG 136 no 100.0 99.2 0.227 0.229 0.002 2 0 no 0.085 0 0 1 49 GLN QB 175 no 100.0 100.0 1.198 1.198 0.000 1 1 no 0.015 0 0 1 49 GLN QE 107 no 100.0 100.0 0.800 0.800 0.000 3 0 no 0.004 0 0 1 49 GLN QG 147 no 100.0 100.0 1.342 1.342 0.000 2 1 no 0.000 0 0 1 50 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 LEU QD 53 no 100.0 100.0 0.689 0.689 0.000 6 3 no 0.000 0 0 1 51 TYR QB 24 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.002 0 0 1 51 TYR QD 20 no 100.0 100.0 35.483 35.484 0.001 9 2 no 0.133 0 0 1 51 TYR QE 36 no 100.0 100.0 49.832 49.832 0.000 7 3 no 0.015 0 0 1 52 ASP QB 6 no 100.0 98.3 0.008 0.008 0.000 11 0 no 0.202 0 0 1 53 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.006 0 0 1 53 GLU QG 115 no 88.9 100.0 0.654 0.654 0.000 3 1 no 0.000 0 0 1 54 LYS QB 163 no 5.6 95.7 0.008 0.008 0.000 1 0 no 0.069 0 0 1 54 LYS QD 162 no 83.3 100.0 0.148 0.148 0.000 1 0 no 0.019 0 0 1 54 LYS QG 84 no 38.9 93.4 0.025 0.027 0.002 4 0 no 0.107 0 0 1 55 GLN QB 73 no 44.4 97.3 0.030 0.031 0.001 5 2 no 0.048 0 0 1 55 GLN QG 83 no 77.8 99.4 0.060 0.061 0.000 4 0 no 0.036 0 0 1 56 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 56 GLN QE 38 no 100.0 100.0 0.164 0.164 0.000 7 4 no 0.008 0 0 1 56 GLN QG 29 no 100.0 100.0 3.395 3.395 0.000 8 5 no 0.019 0 0 1 57 HIS QB 41 no 5.6 35.4 0.052 0.146 0.094 6 0 yes 1.301 1 1 1 58 ILE QG 50 no 94.4 99.6 0.252 0.253 0.001 6 2 no 0.056 0 0 1 59 VAL QG 4 no 100.0 91.0 5.329 5.854 0.525 13 3 no 0.312 0 0 1 60 HIS QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 CYS QB 76 no 100.0 100.0 0.428 0.428 0.000 5 3 no 0.000 0 0 1 62 SER QB 134 no 33.3 100.0 0.002 0.002 0.000 2 0 no 0.001 0 0 1 63 ASN QB 100 no 50.0 100.0 0.024 0.024 0.000 4 4 no 0.002 0 0 1 63 ASN QD 99 no 77.8 100.0 0.054 0.054 0.000 4 4 no 0.002 0 0 1 64 ASP QB 31 no 44.4 99.8 0.002 0.002 0.000 7 1 no 0.007 0 0 1 65 PRO QB 21 no 66.7 7.9 0.003 0.035 0.033 9 6 no 0.241 0 0 1 65 PRO QD 35 no 100.0 75.7 0.025 0.033 0.008 7 3 no 0.105 0 0 1 65 PRO QG 146 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 66 LEU QB 45 no 38.9 62.9 0.901 1.432 0.531 6 1 no 0.008 0 0 1 66 LEU QD 106 no 100.0 100.0 0.770 0.770 0.000 3 0 no 0.010 0 0 1 67 GLY QA 40 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.006 0 0 1 68 GLU QB 161 no 94.4 99.9 0.839 0.840 0.000 1 0 no 0.041 0 0 1 68 GLU QG 60 no 100.0 99.9 0.448 0.448 0.000 5 0 no 0.028 0 0 1 69 LEU QB 133 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.026 0 0 1 69 LEU QD 17 no 100.0 100.0 2.425 2.426 0.000 10 4 no 0.056 0 0 1 70 PHE QB 9 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.013 0 0 1 70 PHE QD 72 no 100.0 100.0 9.125 9.125 0.000 5 2 no 0.008 0 0 1 70 PHE QE 145 no 100.0 100.0 6.371 6.371 0.000 2 1 no 0.008 0 0 1 71 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 VAL QG 33 no 100.0 100.0 0.687 0.687 0.000 7 2 no 0.000 0 0 1 73 GLN QB 160 no 77.8 100.0 0.141 0.141 0.000 1 0 no 0.000 0 0 1 73 GLN QG 81 no 100.0 99.9 0.420 0.420 0.000 4 0 no 0.033 0 0 1 74 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 74 GLU QG 132 no 16.7 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0 1 75 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 75 PHE QD 97 yes 88.9 85.9 3.260 3.794 0.534 4 2 yes 2.209 2 2 1 75 PHE QE 71 yes 88.9 87.3 22.463 25.724 3.262 5 2 yes 3.507 7 16 1 76 SER QB 79 no 27.8 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 77 VAL QG 1 no 100.0 75.2 16.719 22.219 5.499 18 1 yes 2.653 2 2 1 78 LYS QB 105 no 50.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0 1 78 LYS QD 159 no 16.7 100.0 0.006 0.006 0.000 1 0 no 0.002 0 0 1 78 LYS QG 158 no 44.4 100.0 0.061 0.061 0.000 1 0 no 0.000 0 0 1 79 GLU QB 131 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 79 GLU QG 130 no 11.1 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0 1 80 HIS QB 157 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 81 ARG QG 156 no 11.1 99.9 0.013 0.013 0.000 1 0 no 0.017 0 0 1 82 ARG QB 59 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.001 0 0 1 82 ARG QD 129 no 16.7 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0 1 82 ARG QG 155 no 38.9 100.0 0.033 0.033 0.000 1 0 no 0.000 0 0 1 83 ILE QG 128 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 84 TYR QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 84 TYR QD 93 no 44.4 10.6 0.219 2.064 1.845 4 1 no 0.809 0 8 1 84 TYR QE 174 no 44.4 55.0 0.156 0.284 0.128 1 1 no 0.713 0 5 1 86 MET QB 58 no 61.1 99.9 0.543 0.544 0.000 5 0 no 0.036 0 0 1 86 MET QG 78 no 77.8 92.0 0.035 0.038 0.003 4 0 no 0.129 0 0 1 87 ILE QG 154 no 94.4 100.0 0.032 0.032 0.000 1 0 no 0.000 0 0 1 89 ARG QB 114 no 100.0 99.8 0.554 0.555 0.001 3 1 no 0.110 0 0 1 89 ARG QD 48 no 100.0 100.0 1.457 1.457 0.000 6 2 no 0.047 0 0 1 89 ARG QG 126 no 100.0 99.9 1.153 1.155 0.002 2 0 no 0.115 0 0 1 90 ASN QB 39 no 94.4 0.7 0.000 0.001 0.001 7 5 no 0.087 0 0 1 90 ASN QD 12 no 94.4 99.9 0.934 0.935 0.001 11 7 no 0.087 0 0 1 91 LEU QB 57 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.004 0 0 1 91 LEU QD 56 no 100.0 100.0 2.108 2.108 0.000 5 0 no 0.042 0 0 1 92 VAL QG 47 no 100.0 100.0 3.476 3.476 0.000 6 2 no 0.000 0 0 1 95 ASN QB 119 no 5.6 99.9 0.002 0.002 0.000 3 2 no 0.006 0 0 1 95 ASN QD 118 no 100.0 100.0 0.852 0.852 0.000 3 2 no 0.029 0 0 1 96 VAL QG 125 no 100.0 100.0 0.298 0.298 0.000 2 0 no 0.000 0 0 1 97 LYS QB 77 no 11.1 23.8 0.000 0.000 0.000 4 0 no 0.027 0 0 1 97 LYS QG 104 no 50.0 99.7 0.050 0.051 0.000 3 0 no 0.031 0 0 1 98 GLU QB 103 no 38.9 100.0 0.022 0.022 0.000 3 0 no 0.002 0 0 1 98 GLU QG 124 no 50.0 100.0 0.124 0.124 0.000 2 0 no 0.001 0 0 1 99 SER QB 123 no 16.7 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0 1 100 SER QB 153 no 5.6 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 101 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 101 GLU QG 152 no 27.8 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0 1 102 ASP QB 67 no 61.1 3.2 0.048 1.487 1.439 5 1 no 0.003 0 0 1 103 ILE QG 102 no 16.7 90.7 0.014 0.016 0.001 3 0 no 0.096 0 0 1 104 PHE QB 70 no 83.3 81.1 0.033 0.041 0.008 5 2 no 0.000 0 0 1 104 PHE QD 96 yes 100.0 100.0 0.458 0.458 0.000 4 2 no 0.028 0 0 1 104 PHE QE 173 yes 100.0 100.0 1.487 1.487 0.000 1 1 no 0.000 0 0 1 105 GLY QA 101 no 5.6 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 106 ASN QB 37 no 55.6 100.0 0.011 0.011 0.000 7 4 no 0.000 0 0 1 106 ASN QD 98 no 100.0 100.0 0.102 0.102 0.000 4 4 no 0.000 0 0 1 107 VAL QG 151 no 44.4 93.8 0.005 0.005 0.000 1 0 no 0.068 0 0 stop_ save_
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