NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
400817 | 1v5q | 10109 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1v5q save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 111 _Stereo_assign_list.Swap_count 35 _Stereo_assign_list.Swap_percentage 31.5 _Stereo_assign_list.Deassign_count 25 _Stereo_assign_list.Deassign_percentage 22.5 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 83.934 _Stereo_assign_list.Total_e_high_states 292.397 _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 10 GLN QB 91 no 35.0 76.0 0.014 0.018 0.004 5 0 no 0.149 0 0 1 11 VAL QG 79 no 75.0 55.4 2.985 5.393 2.407 6 0 yes 2.194 16 25 1 12 VAL QG 11 yes 100.0 99.1 8.137 8.213 0.076 17 6 no 0.325 0 0 1 13 HIS QB 90 yes 100.0 100.0 0.267 0.267 0.000 5 0 no 0.025 0 0 1 15 GLU QB 50 yes 100.0 30.8 0.304 0.987 0.683 9 2 no 0.027 0 0 1 15 GLU QG 45 no 80.0 88.0 0.615 0.698 0.083 9 1 no 0.704 0 4 1 18 GLU QB 96 yes 75.0 65.2 0.296 0.454 0.158 4 0 no 0.960 0 3 1 18 GLU QG 69 no 35.0 96.1 0.002 0.002 0.000 7 0 no 0.036 0 0 1 19 VAL QG 29 yes 75.0 50.6 2.538 5.015 2.477 12 3 yes 2.207 10 16 1 20 VAL QG 17 no 45.0 26.9 1.023 3.796 2.773 14 0 yes 1.383 24 49 1 21 LEU QB 20 no 100.0 100.0 4.048 4.048 0.000 14 9 no 0.031 0 0 1 21 LEU QD 2 yes 85.0 74.5 13.729 18.422 4.693 28 13 yes 2.611 23 32 1 24 ASP QB 5 yes 100.0 29.0 1.654 5.698 4.043 20 11 no 0.293 0 0 1 25 PRO QB 98 yes 100.0 17.2 1.306 7.616 6.309 4 2 no 0.140 0 0 1 25 PRO QD 66 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.024 0 0 1 26 VAL QG 33 no 70.0 84.7 11.647 13.750 2.103 11 2 yes 2.480 83 84 1 28 GLY QA 60 yes 100.0 100.0 0.804 0.804 0.000 8 1 no 0.000 0 0 1 29 PHE QB 34 no 100.0 35.8 0.421 1.175 0.755 11 3 no 0.020 0 0 1 30 GLY QA 71 yes 100.0 100.0 0.493 0.493 0.000 7 2 no 0.000 0 0 1 31 ILE QG 44 no 100.0 100.0 0.224 0.224 0.000 9 1 no 0.017 0 0 1 32 GLN QB 30 yes 100.0 100.0 1.471 1.471 0.000 12 6 no 0.135 0 0 1 32 GLN QE 97 no 5.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 33 LEU QB 31 no 85.0 8.2 0.573 6.976 6.402 12 7 yes 3.083 8 8 1 33 LEU QD 4 no 60.0 48.1 9.008 18.727 9.719 21 9 yes 2.651 87 122 1 34 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0 1 34 GLN QG 75 no 90.0 44.9 0.065 0.144 0.079 7 4 no 0.625 0 4 1 35 GLY QA 95 no 5.0 35.2 0.001 0.004 0.002 4 0 no 0.216 0 0 1 36 SER QB 57 no 60.0 82.4 0.052 0.063 0.011 8 0 no 0.521 0 1 1 37 VAL QG 56 no 80.0 76.0 1.885 2.481 0.596 8 0 yes 1.957 5 11 1 38 PHE QB 94 no 20.0 48.2 0.006 0.012 0.006 4 0 no 0.238 0 0 1 41 GLU QB 78 no 40.0 97.6 0.026 0.027 0.001 6 0 no 0.065 0 0 1 43 LEU QB 65 no 55.0 36.0 0.054 0.150 0.096 8 3 no 0.484 0 0 1 43 LEU QD 9 no 55.0 21.9 1.527 6.985 5.458 18 9 yes 2.488 31 57 1 46 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 46 PRO QD 110 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.016 0 0 1 46 PRO QG 109 no 100.0 100.0 0.073 0.073 0.000 2 0 no 0.000 0 0 1 47 PRO QB 72 yes 90.0 92.1 0.427 0.464 0.036 7 3 no 0.248 0 0 1 47 PRO QD 39 no 100.0 59.6 3.628 6.084 2.456 10 5 no 0.022 0 0 1 47 PRO QG 35 no 100.0 52.1 2.967 5.697 2.730 10 2 no 0.008 0 0 1 48 LEU QB 22 no 100.0 96.6 2.175 2.251 0.076 13 8 no 0.074 0 0 1 48 LEU QD 6 yes 90.0 89.9 11.374 12.656 1.282 19 13 yes 1.656 4 5 1 49 ILE QG 64 no 40.0 18.2 0.501 2.761 2.260 8 3 no 0.357 0 0 1 50 SER QB 62 yes 100.0 95.5 2.865 3.000 0.135 8 2 no 0.625 0 4 1 51 TYR QB 54 yes 100.0 99.6 0.803 0.806 0.003 9 4 no 0.135 0 0 1 52 ILE QG 42 yes 100.0 100.0 0.112 0.112 0.000 9 0 no 0.000 0 0 1 53 GLU QG 25 no 70.0 35.8 0.284 0.794 0.510 12 0 yes 1.100 8 14 1 55 ASP QB 93 no 100.0 100.0 0.020 0.020 0.000 4 0 no 0.389 0 0 1 56 SER QB 16 no 100.0 48.8 0.505 1.035 0.530 15 5 no 0.044 0 0 1 57 PRO QB 38 yes 100.0 63.6 1.266 1.989 0.723 10 5 no 0.056 0 0 1 57 PRO QD 18 yes 100.0 99.8 2.034 2.038 0.004 14 6 no 0.068 0 0 1 57 PRO QG 51 yes 100.0 100.0 1.641 1.642 0.001 9 3 no 0.073 0 0 1 59 GLU QB 24 yes 100.0 100.0 0.345 0.345 0.000 12 0 no 0.010 0 0 1 60 ARG QB 49 yes 100.0 100.0 0.894 0.894 0.000 9 2 no 0.000 0 0 1 60 ARG QD 83 yes 95.0 98.8 0.484 0.490 0.006 6 2 no 0.336 0 0 1 60 ARG QG 68 no 85.0 99.9 0.008 0.008 0.000 7 0 no 0.012 0 0 1 61 CYS QB 53 no 75.0 48.4 0.657 1.359 0.702 9 4 no 0.991 0 4 1 62 GLY QA 108 no 100.0 99.0 0.071 0.072 0.001 2 0 no 0.317 0 0 1 63 VAL QG 28 no 100.0 97.8 2.715 2.777 0.062 12 3 no 0.991 0 1 1 64 LEU QB 27 no 100.0 99.9 0.028 0.028 0.000 12 3 no 0.000 0 0 1 64 LEU QD 12 no 95.0 93.4 17.889 19.163 1.274 16 5 yes 2.522 6 8 1 65 GLN QB 89 no 100.0 96.5 0.015 0.016 0.001 5 0 no 0.168 0 0 1 65 GLN QE 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 66 ILE QG 32 no 100.0 99.4 1.329 1.337 0.008 11 0 no 0.131 0 0 1 67 GLY QA 40 yes 100.0 94.0 0.331 0.352 0.021 10 7 no 0.109 0 0 1 68 ASP QB 14 no 75.0 10.9 0.124 1.140 1.016 15 2 yes 1.466 7 20 1 69 ARG QB 61 no 35.0 41.2 0.164 0.397 0.233 8 2 yes 0.568 0 11 1 69 ARG QD 48 yes 100.0 66.8 1.179 1.765 0.586 9 2 yes 0.554 0 16 1 69 ARG QG 67 no 100.0 63.8 0.009 0.014 0.005 7 0 no 0.188 0 0 1 70 VAL QG 8 yes 95.0 97.0 13.536 13.954 0.418 18 4 yes 1.447 3 8 1 71 MET QB 82 yes 100.0 100.0 1.619 1.619 0.000 6 2 no 0.041 0 0 1 71 MET QG 47 no 70.0 93.4 0.503 0.538 0.035 9 2 yes 1.082 2 11 1 73 ILE QG 63 yes 100.0 100.0 0.100 0.100 0.000 8 3 no 0.000 0 0 1 74 ASN QB 85 no 80.0 57.5 0.038 0.065 0.028 6 4 no 0.510 0 1 1 74 ASN QD 76 no 85.0 98.6 0.911 0.924 0.013 7 5 no 0.300 0 0 1 75 GLY QA 107 no 100.0 93.2 0.008 0.009 0.001 2 0 no 0.170 0 0 1 76 ILE QG 80 no 80.0 69.5 0.026 0.037 0.011 6 1 no 0.345 0 0 1 77 PRO QD 70 no 85.0 89.5 0.237 0.264 0.028 7 1 no 0.345 0 0 1 77 PRO QG 102 no 100.0 100.0 0.022 0.022 0.000 3 0 no 0.000 0 0 1 80 ASP QB 106 no 65.0 86.7 0.100 0.115 0.015 2 0 no 0.607 0 6 1 81 SER QB 52 no 55.0 85.5 0.870 1.018 0.147 9 4 no 0.895 0 2 1 83 PHE QB 74 no 95.0 88.3 0.065 0.074 0.009 7 4 no 0.079 0 0 1 83 PHE QE 103 yes 80.0 76.4 9.052 11.853 2.801 3 2 yes 2.944 9 9 1 84 GLU QB 92 no 95.0 100.0 0.142 0.142 0.000 4 0 no 0.000 0 0 1 84 GLU QG 88 no 40.0 75.6 0.140 0.185 0.045 5 0 no 0.772 0 1 1 85 GLU QB 21 no 95.0 89.9 0.966 1.075 0.108 13 5 no 0.792 0 1 1 87 ASN QB 37 yes 95.0 24.3 1.860 7.653 5.792 10 4 no 0.623 0 1 1 87 ASN QD 84 no 100.0 100.0 0.689 0.689 0.000 6 3 no 0.000 0 0 1 88 GLN QB 43 no 90.0 85.2 0.009 0.011 0.002 9 1 no 0.199 0 0 1 88 GLN QE 105 no 30.0 27.8 0.045 0.161 0.116 2 0 no 0.943 0 3 1 89 LEU QB 10 no 100.0 99.9 0.021 0.021 0.000 17 5 no 0.202 0 0 1 89 LEU QD 3 yes 100.0 99.2 16.780 16.920 0.139 24 10 yes 1.154 1 3 1 90 LEU QD 15 no 95.0 97.6 6.027 6.177 0.150 15 5 yes 1.251 2 2 1 91 ARG QG 55 no 100.0 95.5 0.087 0.091 0.004 8 0 no 0.403 0 0 1 92 ASP QB 59 no 25.0 99.6 0.008 0.008 0.000 8 1 no 0.000 0 0 1 95 ILE QG 77 no 100.0 100.0 0.052 0.052 0.000 6 0 no 0.265 0 0 1 97 SER QB 41 no 95.0 99.9 0.157 0.157 0.000 9 0 no 0.031 0 0 1 99 VAL QG 1 no 100.0 79.3 12.891 16.261 3.370 31 15 yes 1.246 3 3 1 101 LEU QB 13 yes 100.0 46.4 1.436 3.093 1.656 16 9 yes 2.068 5 10 1 101 LEU QD 19 no 60.0 60.2 2.954 4.905 1.951 14 7 yes 2.153 36 60 1 102 GLU QB 58 no 55.0 91.6 0.271 0.296 0.025 8 1 yes 1.108 1 5 1 102 GLU QG 26 no 85.0 6.6 0.110 1.663 1.554 12 2 no 0.153 0 0 1 103 ILE QG 36 yes 100.0 62.8 0.805 1.283 0.478 10 4 no 0.031 0 0 1 104 GLU QB 46 yes 100.0 99.9 0.512 0.513 0.000 9 2 no 0.043 0 0 1 104 GLU QG 23 no 100.0 99.9 0.821 0.822 0.001 12 0 no 0.091 0 0 1 105 PHE QB 101 no 100.0 100.0 0.941 0.941 0.000 3 0 no 0.000 0 0 1 106 ASP QB 73 yes 80.0 89.1 0.119 0.133 0.014 7 4 no 0.325 0 0 1 107 VAL QG 7 no 90.0 89.5 11.188 12.502 1.315 18 3 yes 2.336 8 12 1 109 GLU QB 81 yes 75.0 54.4 0.117 0.215 0.098 6 2 no 0.518 0 1 1 111 VAL QG 100 no 70.0 89.4 0.047 0.052 0.006 3 0 no 0.262 0 0 1 112 ILE QG 87 no 50.0 77.5 0.018 0.023 0.005 5 0 no 0.266 0 0 1 113 PRO QD 86 no 100.0 99.8 0.069 0.069 0.000 5 0 no 0.431 0 0 stop_ save_
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