NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
400831 | 1v63 | 10111 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1v63 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 138 _Stereo_assign_list.Swap_count 33 _Stereo_assign_list.Swap_percentage 23.9 _Stereo_assign_list.Deassign_count 22 _Stereo_assign_list.Deassign_percentage 15.9 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 47.869 _Stereo_assign_list.Total_e_high_states 275.328 _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 6 SER QB 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 8 PRO QB 62 yes 100.0 99.7 0.797 0.799 0.002 12 5 no 0.064 0 0 1 8 PRO QD 80 no 50.0 20.7 0.321 1.548 1.227 10 6 no 0.000 0 0 1 8 PRO QG 81 no 95.0 98.6 0.645 0.654 0.009 10 7 no 0.011 0 0 1 10 LYS QB 116 no 100.0 86.8 0.098 0.113 0.015 6 0 no 0.704 0 3 1 10 LYS QG 127 no 85.0 94.5 1.338 1.415 0.078 4 0 no 0.754 0 3 1 11 PRO QB 46 no 75.0 22.3 0.011 0.051 0.039 14 11 no 0.369 0 0 1 11 PRO QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 PRO QG 54 yes 100.0 99.6 0.144 0.145 0.001 13 6 no 0.096 0 0 1 12 PRO QB 97 no 100.0 100.0 0.453 0.453 0.000 8 1 no 0.000 0 0 1 12 PRO QD 31 yes 100.0 99.8 0.331 0.332 0.001 18 15 no 0.109 0 0 1 12 PRO QG 69 yes 100.0 71.2 1.692 2.377 0.686 11 4 yes 1.083 1 1 1 13 MET QB 104 no 75.0 59.1 0.245 0.415 0.170 8 5 yes 1.257 2 7 1 13 MET QG 78 no 15.0 2.1 0.000 0.006 0.006 10 3 no 0.190 0 0 1 14 ASN QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 ASN QD 112 yes 100.0 82.0 0.690 0.841 0.152 7 2 no 0.004 0 0 1 16 TYR QB 84 yes 100.0 100.0 0.173 0.173 0.000 9 0 no 0.018 0 0 1 17 GLN QB 66 no 20.0 21.4 0.021 0.098 0.077 11 3 no 0.945 0 2 1 17 GLN QE 25 no 100.0 99.9 3.829 3.832 0.003 19 13 no 0.120 0 0 1 17 GLN QG 49 yes 100.0 95.8 2.233 2.330 0.097 13 3 no 0.023 0 0 1 18 LYS QB 41 yes 100.0 100.0 2.953 2.954 0.001 15 2 no 0.094 0 0 1 18 LYS QD 137 no 65.0 94.6 0.173 0.182 0.010 1 0 no 0.744 0 8 1 18 LYS QE 101 no 65.0 39.7 0.580 1.460 0.880 8 2 yes 1.663 13 19 1 18 LYS QG 59 yes 85.0 89.7 1.047 1.167 0.121 12 2 no 0.183 0 0 1 19 PHE QB 47 yes 100.0 99.9 0.128 0.128 0.000 13 0 no 0.048 0 0 1 20 SER QB 14 no 95.0 93.6 1.930 2.062 0.132 22 2 yes 1.249 1 3 1 21 GLN QE 131 no 5.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 21 GLN QG 118 no 85.0 66.6 0.011 0.017 0.006 6 2 no 0.367 0 0 1 22 GLU QB 51 no 100.0 99.8 1.734 1.737 0.003 13 4 no 0.126 0 0 1 22 GLU QG 100 no 85.0 80.7 0.309 0.383 0.074 8 2 no 0.601 0 3 1 23 LEU QB 12 no 100.0 89.6 1.293 1.444 0.150 23 11 no 0.057 0 0 1 23 LEU QD 1 yes 100.0 96.1 15.879 16.519 0.640 57 27 no 0.191 0 0 1 24 LEU QB 77 no 100.0 100.0 0.263 0.263 0.000 10 3 no 0.000 0 0 1 24 LEU QD 8 no 100.0 100.0 16.329 16.329 0.000 27 11 no 0.018 0 0 1 26 ASN QB 40 no 100.0 96.1 0.393 0.409 0.016 15 2 no 0.138 0 0 1 26 ASN QD 22 no 100.0 98.8 2.113 2.138 0.026 20 11 no 0.210 0 0 1 27 GLY QA 50 no 100.0 99.9 2.091 2.093 0.003 13 4 no 0.108 0 0 1 28 GLU QB 53 no 95.0 73.2 0.060 0.082 0.022 13 5 no 0.256 0 0 1 29 LEU QD 3 yes 100.0 99.4 15.491 15.578 0.087 45 22 no 0.514 0 1 1 30 ASN QD 91 no 65.0 89.8 0.146 0.162 0.017 9 4 yes 1.166 2 3 1 31 HIS QB 125 no 100.0 100.0 0.647 0.647 0.000 4 0 no 0.000 0 0 1 32 LEU QB 26 yes 100.0 87.6 6.917 7.894 0.977 19 14 yes 1.478 10 12 1 32 LEU QD 5 no 100.0 90.5 7.599 8.399 0.801 33 17 no 0.835 0 2 1 33 PRO QB 124 no 40.0 100.0 0.007 0.007 0.000 4 0 no 0.000 0 0 1 33 PRO QD 37 yes 100.0 99.8 2.056 2.061 0.005 16 10 no 0.095 0 0 1 34 LEU QB 99 no 100.0 99.4 1.324 1.333 0.008 8 2 no 0.076 0 0 1 34 LEU QD 16 no 85.0 21.1 0.517 2.453 1.935 22 7 yes 1.606 6 24 1 35 LYS QB 102 no 100.0 87.5 3.296 3.766 0.470 8 3 no 0.031 0 0 1 35 LYS QG 58 yes 95.0 80.0 0.873 1.092 0.219 12 2 no 0.744 0 3 1 36 GLU QB 30 no 15.0 16.0 0.189 1.178 0.989 18 11 no 0.309 0 0 1 36 GLU QG 29 no 90.0 62.4 1.854 2.973 1.119 18 11 no 0.744 0 3 1 37 ARG QB 23 no 85.0 7.9 0.063 0.802 0.738 19 7 yes 0.745 0 10 1 37 ARG QD 11 no 100.0 58.8 1.584 2.695 1.111 23 11 yes 2.627 3 6 1 37 ARG QG 42 no 60.0 64.2 1.163 1.810 0.647 15 3 yes 1.258 16 26 1 38 MET QB 115 no 100.0 99.9 0.795 0.796 0.001 6 0 no 0.069 0 0 1 39 VAL QG 15 no 85.0 78.0 16.311 20.921 4.610 22 5 yes 1.846 34 46 1 40 GLU QB 64 yes 100.0 99.9 0.249 0.249 0.000 11 2 no 0.045 0 0 1 40 GLU QG 45 no 95.0 94.0 1.609 1.712 0.102 14 7 no 0.835 0 4 1 41 ILE QG 24 yes 100.0 100.0 1.117 1.117 0.000 19 9 no 0.079 0 0 1 42 GLY QA 76 no 100.0 100.0 2.119 2.119 0.000 10 2 no 0.000 0 0 1 44 ARG QB 33 no 100.0 97.7 0.581 0.595 0.014 17 5 no 0.331 0 0 1 44 ARG QD 17 no 90.0 98.9 2.107 2.129 0.023 21 12 no 0.447 0 0 1 44 ARG QG 68 yes 95.0 90.8 0.713 0.785 0.073 11 4 yes 1.160 1 1 1 45 TRP QB 13 yes 100.0 99.9 1.556 1.557 0.002 22 2 no 0.075 0 0 1 46 GLN QG 93 yes 100.0 100.0 0.237 0.237 0.000 8 0 no 0.010 0 0 1 47 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0 1 47 ARG QD 90 no 5.0 24.7 0.017 0.067 0.051 9 4 no 0.029 0 0 1 47 ARG QG 96 yes 100.0 100.0 1.336 1.337 0.000 8 1 no 0.038 0 0 1 48 ILE QG 92 no 100.0 100.0 0.021 0.021 0.000 8 0 no 0.499 0 0 1 49 SER QB 107 no 5.0 71.3 0.011 0.016 0.005 7 0 no 0.192 0 0 1 50 GLN QB 110 no 100.0 99.8 0.148 0.149 0.000 7 2 no 0.075 0 0 1 50 GLN QE 71 no 100.0 100.0 1.452 1.452 0.000 11 5 no 0.019 0 0 1 52 GLN QB 39 yes 100.0 99.9 0.619 0.620 0.001 15 0 no 0.047 0 0 1 52 GLN QE 121 no 60.0 98.8 0.243 0.246 0.003 5 0 no 0.147 0 0 1 52 GLN QG 38 no 60.0 75.4 0.536 0.711 0.175 15 0 yes 1.142 1 4 1 53 LYS QB 32 no 85.0 97.5 0.425 0.435 0.011 17 4 no 0.297 0 0 1 53 LYS QE 56 no 45.0 30.5 0.181 0.592 0.411 12 1 yes 0.979 0 12 1 53 LYS QG 55 no 90.0 97.8 0.010 0.010 0.000 12 0 no 0.452 0 0 1 54 GLU QB 114 no 100.0 100.0 1.796 1.797 0.001 6 0 no 0.099 0 0 1 54 GLU QG 103 no 100.0 99.9 2.008 2.010 0.002 8 4 no 0.111 0 0 1 55 HIS QB 72 no 100.0 98.8 0.005 0.005 0.000 10 0 no 0.152 0 0 1 56 TYR QB 35 no 100.0 100.0 0.566 0.566 0.000 16 0 no 0.025 0 0 1 57 LYS QB 83 no 100.0 98.5 0.154 0.156 0.002 9 0 no 0.153 0 0 1 57 LYS QG 75 no 25.0 29.7 0.036 0.121 0.085 10 2 no 0.117 0 0 1 58 LYS QB 120 no 100.0 97.1 0.089 0.091 0.003 5 0 no 0.117 0 0 1 58 LYS QD 95 no 60.0 30.2 1.103 3.653 2.550 8 1 yes 0.994 0 31 1 58 LYS QG 82 no 85.0 87.3 0.594 0.681 0.087 9 0 no 0.567 0 3 1 59 LEU QB 61 no 100.0 99.9 2.393 2.396 0.003 12 5 no 0.237 0 0 1 59 LEU QD 7 yes 80.0 85.6 12.482 14.579 2.097 28 9 yes 1.763 12 28 1 61 GLU QB 122 no 90.0 78.7 0.407 0.517 0.110 5 1 no 0.867 0 2 1 61 GLU QG 44 no 60.0 40.4 1.200 2.972 1.772 14 4 yes 2.534 12 16 1 62 GLU QB 60 no 90.0 68.0 0.883 1.299 0.416 12 3 no 0.303 0 0 1 63 GLN QB 52 no 100.0 99.9 1.136 1.136 0.001 13 5 no 0.109 0 0 1 63 GLN QE 105 yes 85.0 90.5 0.613 0.677 0.064 8 8 no 0.406 0 0 1 63 GLN QG 89 no 100.0 96.2 0.085 0.088 0.003 9 3 no 0.230 0 0 1 64 GLN QB 109 no 100.0 100.0 2.043 2.043 0.000 7 2 no 0.024 0 0 1 64 GLN QE 98 no 100.0 100.0 0.019 0.019 0.000 8 2 no 0.618 0 1 1 64 GLN QG 21 yes 100.0 85.9 1.929 2.246 0.318 20 10 no 0.369 0 0 1 65 ARG QB 74 no 100.0 100.0 0.254 0.254 0.000 10 2 no 0.016 0 0 1 65 ARG QG 67 no 95.0 39.9 0.361 0.904 0.543 11 4 no 0.100 0 0 1 66 GLN QE 88 no 100.0 100.0 0.238 0.238 0.000 9 2 no 0.032 0 0 1 66 GLN QG 43 no 75.0 56.3 0.343 0.609 0.266 15 6 yes 1.324 1 1 1 68 LYS QG 86 no 20.0 15.9 0.189 1.189 1.001 9 1 no 0.493 0 0 1 69 VAL QG 6 no 80.0 50.2 5.257 10.469 5.212 30 12 yes 2.685 38 59 1 70 HIS QB 28 no 100.0 36.7 0.582 1.587 1.004 18 10 no 0.051 0 0 1 71 LEU QB 117 yes 100.0 100.0 0.174 0.174 0.000 6 1 no 0.003 0 0 1 71 LEU QD 10 no 65.0 43.9 6.183 14.094 7.911 25 7 yes 2.423 47 68 1 72 ASP QB 34 no 100.0 100.0 0.904 0.904 0.000 17 6 no 0.023 0 0 1 73 LEU QB 63 no 100.0 100.0 0.565 0.565 0.000 11 2 no 0.016 0 0 1 73 LEU QD 27 no 100.0 100.0 5.492 5.492 0.000 18 5 no 0.000 0 0 1 74 TRP QB 20 yes 100.0 30.5 1.108 3.630 2.522 20 9 no 0.016 0 0 1 75 VAL QG 4 yes 100.0 97.8 17.765 18.173 0.407 39 9 no 0.101 0 0 1 76 LYS QG 73 yes 100.0 100.0 0.407 0.407 0.000 10 1 no 0.019 0 0 1 78 LEU QB 9 no 100.0 96.1 2.587 2.691 0.104 26 11 no 0.039 0 0 1 78 LEU QD 2 yes 100.0 99.5 11.298 11.353 0.054 47 15 no 0.090 0 0 1 79 SER QB 70 no 35.0 15.2 0.186 1.224 1.038 11 5 yes 1.072 2 3 1 80 PRO QB 129 yes 100.0 100.0 0.797 0.797 0.000 3 0 no 0.034 0 0 1 80 PRO QD 79 no 100.0 70.9 0.024 0.034 0.010 10 4 no 0.056 0 0 1 80 PRO QG 136 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 81 GLN QB 94 yes 75.0 78.9 1.343 1.703 0.360 8 1 no 0.862 0 5 1 81 GLN QG 106 no 90.0 99.7 0.169 0.169 0.001 7 0 no 0.078 0 0 1 82 ASP QB 19 no 100.0 100.0 0.670 0.670 0.000 20 9 no 0.030 0 0 1 83 ARG QB 36 yes 100.0 99.9 1.085 1.086 0.001 16 7 no 0.119 0 0 1 86 TYR QB 57 no 100.0 100.0 1.233 1.233 0.000 12 2 no 0.028 0 0 1 87 LYS QD 119 no 65.0 52.2 0.368 0.704 0.337 5 0 yes 1.294 7 13 1 87 LYS QG 85 no 95.0 89.7 0.215 0.239 0.025 9 1 no 0.491 0 0 1 88 GLU QG 48 no 75.0 20.2 0.009 0.043 0.035 13 3 no 0.285 0 0 1 90 ILE QG 18 no 100.0 99.9 1.144 1.145 0.001 20 1 no 0.060 0 0 1 92 ASN QD 65 no 45.0 98.6 0.037 0.037 0.001 11 3 no 0.085 0 0 1 93 LYS QB 108 no 80.0 96.8 0.251 0.259 0.008 7 1 no 0.277 0 0 1 93 LYS QE 130 no 75.0 59.6 0.067 0.112 0.045 3 1 no 0.776 0 5 1 94 ARG QB 113 no 85.0 64.5 0.090 0.140 0.050 7 4 no 0.562 0 5 1 94 ARG QD 128 no 65.0 13.6 0.023 0.167 0.144 4 2 no 0.981 0 2 1 94 ARG QG 87 no 20.0 77.7 0.068 0.087 0.019 9 2 no 0.197 0 0 1 95 LYS QB 123 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.255 0 0 1 95 LYS QG 133 no 25.0 2.2 0.000 0.007 0.007 2 0 no 0.332 0 0 1 96 SER QB 132 no 65.0 21.7 0.000 0.002 0.002 2 0 no 0.092 0 0 1 98 PRO QD 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 stop_ save_
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