NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
469899 | 1aj3 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1aj3 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 90 _Stereo_assign_list.Swap_count 27 _Stereo_assign_list.Swap_percentage 30.0 _Stereo_assign_list.Deassign_count 16 _Stereo_assign_list.Deassign_percentage 17.8 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 4.716 _Stereo_assign_list.Total_e_high_states 22.018 _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 11 GLN QB 34 no 90.0 80.9 0.359 0.444 0.085 3 2 no 0.977 0 2 1 12 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 13 PHE QB 33 yes 95.0 100.0 0.586 0.586 0.000 3 2 no 0.059 0 0 1 14 ARG QB 86 no 20.0 92.8 0.006 0.007 0.000 1 0 no 0.094 0 0 1 15 ASP QB 9 yes 95.0 80.6 0.160 0.199 0.039 5 0 no 0.879 0 1 1 16 MET QB 15 no 100.0 100.0 0.050 0.050 0.000 4 0 no 0.827 0 1 1 17 ASP QB 17 yes 75.0 83.2 0.339 0.408 0.069 4 1 yes 1.169 1 1 1 18 ASP QB 16 no 90.0 98.4 0.078 0.079 0.001 4 1 no 0.826 0 2 1 19 GLU QB 50 no 65.0 21.7 0.075 0.347 0.272 2 1 yes 1.172 4 7 1 20 GLU QB 28 no 80.0 44.1 0.055 0.124 0.069 3 1 yes 1.099 1 3 1 21 SER QB 41 no 40.0 28.0 0.006 0.023 0.017 2 0 no 0.666 0 1 1 22 TRP QB 8 no 15.0 79.6 0.001 0.001 0.000 5 0 no 0.069 0 0 1 24 LYS QB 85 yes 80.0 96.5 0.565 0.585 0.020 1 0 no 0.573 0 1 1 25 GLU QB 23 no 65.0 69.0 0.047 0.068 0.021 3 0 no 0.493 0 0 1 26 LYS QB 1 no 90.0 97.8 1.842 1.884 0.042 14 0 no 0.468 0 0 1 27 LYS QB 84 no 20.0 32.4 0.030 0.092 0.062 1 0 no 0.868 0 2 1 28 LEU QB 27 no 20.0 99.9 0.004 0.004 0.000 3 1 no 0.008 0 0 1 28 LEU QD 22 no 50.0 99.7 0.006 0.006 0.000 3 0 no 0.017 0 0 1 29 LEU QB 49 no 100.0 99.7 0.100 0.100 0.000 2 1 yes 1.075 1 2 1 30 VAL QG 26 no 85.0 96.5 0.111 0.115 0.004 3 1 no 0.247 0 0 1 31 SER QB 48 yes 85.0 63.7 0.333 0.523 0.190 2 1 yes 1.465 1 3 1 32 SER QB 25 yes 80.0 82.2 0.500 0.608 0.108 3 1 yes 1.187 1 2 1 37 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 ARG QD 90 no 80.0 67.3 0.867 1.287 0.420 1 1 yes 1.285 3 3 1 38 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 39 LEU QB 47 no 70.0 81.9 1.905 2.326 0.420 2 1 yes 1.674 4 4 1 39 LEU QD 39 no 40.0 53.6 0.020 0.037 0.017 2 0 no 0.400 0 0 1 41 GLY QA 2 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 44 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 45 LEU QB 46 yes 95.0 100.0 0.348 0.349 0.000 2 1 no 0.025 0 0 1 45 LEU QD 12 no 15.0 97.9 0.014 0.014 0.000 5 3 no 0.077 0 0 1 46 ARG QB 81 yes 95.0 99.9 0.179 0.179 0.000 1 0 no 0.047 0 0 1 47 LYS QB 21 no 60.0 10.1 0.015 0.149 0.134 3 0 no 0.781 0 6 1 47 LYS QD 32 no 50.0 99.9 0.045 0.045 0.000 3 2 no 0.022 0 0 1 47 LYS QE 80 no 20.0 39.5 0.064 0.161 0.098 1 0 no 0.984 0 3 1 47 LYS QG 31 no 60.0 52.1 0.248 0.476 0.228 3 2 yes 1.111 1 6 1 48 LYS QB 79 yes 95.0 96.8 0.209 0.216 0.007 1 0 no 0.371 0 0 1 49 HIS QB 30 no 50.0 2.6 0.005 0.188 0.183 3 2 no 0.950 0 5 1 50 LYS QB 78 yes 95.0 100.0 0.573 0.573 0.000 1 0 no 0.019 0 0 1 50 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 50 LYS QG 18 no 35.0 13.8 0.018 0.134 0.116 4 2 no 0.950 0 3 1 51 ARG QB 77 no 15.0 34.3 0.005 0.015 0.010 1 0 no 0.357 0 0 1 51 ARG QG 88 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.048 0 0 1 52 LEU QB 11 no 95.0 95.6 0.092 0.096 0.004 5 2 no 0.787 0 4 1 53 GLU QB 7 yes 85.0 77.9 0.566 0.727 0.161 5 0 yes 1.524 1 2 1 55 GLU QB 45 no 65.0 20.0 0.020 0.100 0.080 2 1 no 0.822 0 2 1 56 LEU QB 76 no 70.0 49.2 0.102 0.207 0.105 1 0 yes 1.014 1 5 1 59 HIS QB 38 no 95.0 27.8 0.029 0.104 0.075 2 0 no 0.954 0 3 1 60 GLU QB 44 yes 85.0 90.8 0.610 0.672 0.062 2 1 no 0.737 0 3 1 61 PRO QB 75 yes 100.0 99.6 1.529 1.535 0.006 1 0 no 0.163 0 0 1 64 GLN QB 74 yes 90.0 99.7 0.187 0.187 0.001 1 0 no 0.086 0 0 1 65 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 67 LEU QB 73 no 20.0 25.1 0.014 0.055 0.041 1 0 no 0.826 0 1 1 68 ASP QB 6 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 70 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 LYS QB 72 no 60.0 80.4 0.024 0.030 0.006 1 0 no 0.640 0 1 1 72 LYS QB 71 yes 100.0 100.0 0.144 0.144 0.000 1 0 no 0.000 0 0 1 73 LEU QB 70 no 100.0 100.0 0.019 0.019 0.000 1 0 no 0.389 0 0 1 74 SER QB 69 yes 95.0 97.5 0.514 0.527 0.013 1 0 no 0.510 0 1 1 75 ASP QB 68 yes 85.0 65.9 0.546 0.828 0.282 1 0 yes 1.434 3 3 1 76 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 79 ILE QG 36 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 82 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 85 GLN QB 65 no 90.0 77.7 0.078 0.100 0.022 1 0 no 0.776 0 5 1 85 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 86 GLN QB 64 yes 90.0 72.4 0.178 0.246 0.068 1 0 yes 1.165 1 1 1 86 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 87 ARG QB 29 yes 95.0 100.0 0.145 0.145 0.000 3 2 no 0.004 0 0 1 88 LEU QB 63 no 95.0 78.9 0.014 0.017 0.004 1 0 no 0.589 0 1 1 88 LEU QD 62 no 45.0 8.7 0.024 0.273 0.249 1 0 yes 1.322 2 5 1 90 GLN QB 61 yes 95.0 96.5 0.438 0.454 0.016 1 0 no 0.561 0 1 1 91 PHE QB 5 no 20.0 100.0 0.006 0.006 0.000 5 0 no 0.000 0 0 1 92 VAL QG 20 yes 80.0 33.6 0.212 0.631 0.419 3 0 yes 1.823 3 4 1 93 ASP QB 4 no 90.0 100.0 0.286 0.286 0.000 5 0 no 0.000 0 0 1 94 HIS QB 60 yes 100.0 100.0 0.413 0.413 0.000 1 0 no 0.000 0 0 1 95 TRP QB 59 no 30.0 100.0 0.012 0.012 0.000 1 0 no 0.000 0 0 1 96 LYS QB 58 no 75.0 9.9 0.011 0.114 0.103 1 0 no 0.975 0 3 1 97 GLU QB 3 no 75.0 37.0 0.188 0.507 0.320 5 0 yes 1.384 4 4 1 98 LEU QB 35 yes 100.0 100.0 0.134 0.134 0.000 2 0 no 0.000 0 0 1 99 LYS QB 57 no 85.0 48.9 0.010 0.021 0.010 1 0 no 0.512 0 1 1 100 GLN QB 56 yes 95.0 89.6 0.249 0.279 0.029 1 0 no 0.763 0 1 1 100 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 101 LEU QB 10 yes 90.0 99.9 0.115 0.115 0.000 5 2 no 0.037 0 0 1 101 LEU QD 51 no 15.0 87.6 0.002 0.002 0.000 2 2 no 0.077 0 0 1 105 ARG QB 55 yes 90.0 95.6 0.137 0.144 0.006 1 0 no 0.355 0 0 1 105 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 106 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 107 GLN QB 53 yes 95.0 100.0 0.486 0.487 0.000 1 0 no 0.067 0 0 stop_ save_
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