NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
381847 | 1j5n | 4869 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1j5n save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 149 _Stereo_assign_list.Swap_count 55 _Stereo_assign_list.Swap_percentage 36.9 _Stereo_assign_list.Deassign_count 3 _Stereo_assign_list.Deassign_percentage 2.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 21.175 _Stereo_assign_list.Total_e_high_states 229.254 _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 1 DG Q2' 53 no 100.0 99.8 4.554 4.562 0.008 10 2 no 0.100 0 0 1 1 DG Q5' 128 no 100.0 99.1 0.016 0.017 0.000 2 2 no 0.026 0 0 1 2 DG Q2' 88 no 100.0 55.4 0.369 0.666 0.297 6 0 no 0.406 0 0 1 2 DG Q5' 143 yes 100.0 100.0 2.231 2.231 0.000 1 0 no 0.007 0 0 1 3 DG Q2' 87 no 100.0 84.7 1.157 1.366 0.208 6 0 no 0.286 0 0 1 3 DG Q2 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 DG Q5' 142 yes 100.0 85.7 0.884 1.032 0.148 1 0 no 0.397 0 0 1 4 DG Q2' 86 no 100.0 75.6 1.110 1.469 0.359 6 0 no 0.434 0 0 1 4 DG Q2 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 DG Q5' 123 yes 100.0 100.0 2.103 2.104 0.001 2 0 no 0.126 0 0 1 5 DT Q2' 122 no 100.0 99.2 1.484 1.497 0.013 2 0 no 0.131 0 0 1 6 DG Q2' 85 no 100.0 87.5 1.440 1.645 0.206 6 0 no 0.415 0 0 1 6 DG Q2 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 DG Q5' 141 yes 100.0 100.0 1.349 1.349 0.000 1 0 no 0.037 0 0 1 7 DA Q2' 93 no 100.0 84.8 1.611 1.898 0.288 5 0 no 0.433 0 0 1 7 DA Q6 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0 1 8 DT Q2' 84 no 100.0 98.6 1.315 1.333 0.018 6 0 no 0.214 0 0 1 8 DT Q5' 140 yes 100.0 100.0 1.442 1.442 0.000 1 0 no 0.000 0 0 1 9 DT Q2' 102 no 100.0 99.5 1.768 1.776 0.009 4 0 no 0.203 0 0 1 9 DT Q5' 149 no 20.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 10 DG Q2' 83 no 100.0 95.5 1.512 1.584 0.072 6 0 no 0.297 0 0 1 10 DG Q2 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 DG Q5' 148 no 40.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0 1 11 DT Q2' 94 no 100.0 99.3 1.409 1.418 0.009 5 1 no 0.228 0 0 1 12 DT Q2' 71 no 100.0 97.1 1.978 2.038 0.059 8 1 no 0.273 0 0 1 13 DC Q2' 49 no 100.0 89.3 7.865 8.807 0.943 10 0 yes 0.681 0 40 1 13 DC Q4 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 14 DA Q2' 69 no 100.0 94.3 2.730 2.894 0.165 8 0 no 0.353 0 0 1 14 DA Q6 101 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.056 0 0 1 15 DG Q2' 100 yes 100.0 59.5 0.337 0.565 0.229 4 0 no 0.411 0 0 2 1 DC Q2' 68 no 100.0 97.5 3.674 3.768 0.094 8 0 no 0.292 0 0 2 1 DC Q4 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 1 DC Q5' 119 yes 100.0 98.7 1.385 1.404 0.019 2 0 no 0.339 0 0 2 2 DT Q2' 81 no 100.0 98.7 1.276 1.292 0.016 6 0 no 0.145 0 0 2 2 DT Q5' 139 yes 100.0 98.3 3.251 3.306 0.056 1 0 no 0.307 0 0 2 3 DG Q2' 98 no 100.0 42.7 0.323 0.757 0.434 4 0 yes 0.611 0 20 2 3 DG Q2 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 3 DG Q5' 138 yes 100.0 98.8 3.280 3.322 0.041 1 0 no 0.232 0 0 2 4 DA Q2' 67 no 100.0 98.1 2.587 2.636 0.049 8 0 no 0.253 0 0 2 4 DA Q5' 137 yes 100.0 99.5 3.582 3.600 0.018 1 0 no 0.151 0 0 2 4 DA Q6 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 5 DA Q2' 80 no 100.0 90.3 1.496 1.657 0.161 6 0 no 0.405 0 0 2 5 DA Q6 107 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 2 6 DC Q2' 116 no 100.0 100.0 2.108 2.108 0.000 2 0 no 0.000 0 0 2 6 DC Q4 92 no 100.0 98.6 0.138 0.139 0.002 5 0 no 0.075 0 0 2 6 DC Q5' 136 yes 100.0 99.8 2.103 2.107 0.004 1 0 no 0.198 0 0 2 7 DA Q2' 115 no 100.0 100.0 1.312 1.312 0.000 2 0 no 0.000 0 0 2 7 DA Q5' 135 yes 100.0 99.3 3.644 3.671 0.027 1 0 no 0.215 0 0 2 7 DA Q6 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 2 8 DA Q2' 79 no 100.0 93.0 2.346 2.523 0.177 6 0 no 0.375 0 0 2 8 DA Q5' 134 yes 100.0 100.0 1.719 1.719 0.000 1 0 no 0.047 0 0 2 8 DA Q6 106 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 2 9 DT Q2' 72 no 100.0 99.8 1.308 1.310 0.002 8 2 no 0.098 0 0 2 9 DT Q5' 113 yes 100.0 99.2 0.168 0.169 0.001 2 0 no 0.094 0 0 2 10 DC Q2' 89 no 100.0 97.8 1.268 1.297 0.029 6 2 no 0.313 0 0 2 10 DC Q4 105 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.028 0 0 2 10 DC Q5' 133 yes 100.0 98.8 1.193 1.207 0.014 1 0 no 0.156 0 0 2 11 DA Q2' 66 no 100.0 94.4 3.185 3.375 0.190 8 0 no 0.409 0 0 2 11 DA Q5' 147 no 85.0 18.6 0.000 0.001 0.001 1 1 no 0.074 0 0 2 12 DC Q2' 48 no 100.0 95.4 5.282 5.538 0.256 10 0 no 0.370 0 0 2 12 DC Q4 112 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.039 0 0 2 12 DC Q5' 146 yes 100.0 99.9 1.288 1.289 0.001 1 1 no 0.074 0 0 2 13 DC Q2' 58 no 100.0 97.8 7.640 7.813 0.173 9 1 no 0.395 0 0 2 13 DC Q4 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 14 DC Q2' 45 no 100.0 98.4 5.014 5.098 0.084 11 1 no 0.258 0 0 2 14 DC Q4 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0 2 14 DC Q5' 132 yes 100.0 100.0 2.772 2.772 0.000 1 0 no 0.027 0 0 2 15 DC Q2' 78 no 100.0 84.0 2.265 2.696 0.432 6 0 yes 0.580 0 20 2 15 DC Q5' 110 yes 100.0 94.7 0.951 1.004 0.053 2 0 no 0.237 0 0 3 7 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 3 7 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 3 10 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 3 17 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 3 18 PRO QB 35 yes 100.0 99.5 1.981 1.992 0.011 14 3 no 0.140 0 0 3 18 PRO QG 126 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 3 19 ASN QD 52 no 85.0 98.0 0.125 0.128 0.003 10 2 no 0.079 0 0 3 21 PRO QB 11 yes 100.0 61.6 3.451 5.603 2.152 31 14 no 0.244 0 0 3 21 PRO QD 39 no 15.0 100.0 0.000 0.000 0.000 13 2 no 0.000 0 0 3 21 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0 3 23 ARG QG 51 yes 100.0 98.4 1.880 1.910 0.030 10 2 no 0.189 0 0 3 25 LEU QB 8 no 10.0 22.9 0.003 0.013 0.010 34 15 no 0.123 0 0 3 25 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 18 9 no 0.054 0 0 3 26 SER QB 46 yes 100.0 98.6 2.038 2.066 0.028 11 3 no 0.279 0 0 3 28 TYR QB 14 yes 100.0 80.3 1.667 2.075 0.408 28 16 no 0.000 0 0 3 29 MET QB 25 yes 100.0 96.9 3.067 3.164 0.097 20 15 no 0.374 0 0 3 29 MET QG 24 yes 100.0 99.9 1.430 1.431 0.001 20 15 no 0.085 0 0 3 31 PHE QB 10 yes 100.0 93.6 0.954 1.020 0.065 32 10 no 0.288 0 0 3 33 ASN QB 75 no 100.0 67.7 0.005 0.007 0.002 7 0 no 0.301 0 0 3 33 ASN QD 44 no 100.0 0.0 0.000 0.011 0.011 11 0 no 0.204 0 0 3 34 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0 3 35 ASN QB 9 no 60.0 31.6 0.019 0.060 0.041 32 9 no 0.458 0 0 3 35 ASN QD 23 no 100.0 94.2 1.623 1.723 0.100 21 4 no 0.423 0 0 3 37 ASP QB 76 yes 80.0 100.0 0.581 0.581 0.000 7 1 no 0.060 0 0 3 38 ILE QG 30 yes 90.0 49.3 0.201 0.408 0.206 17 2 no 0.224 0 0 3 42 GLU QG 57 yes 100.0 100.0 1.261 1.262 0.000 9 1 no 0.036 0 0 3 43 ASN QB 6 yes 100.0 81.6 2.731 3.346 0.615 36 14 no 0.416 0 0 3 43 ASN QD 31 no 100.0 1.7 0.001 0.091 0.089 17 6 no 0.719 0 3 3 44 PRO QB 32 yes 100.0 93.5 0.456 0.488 0.032 16 4 no 0.287 0 0 3 44 PRO QD 27 no 100.0 52.6 0.062 0.117 0.056 19 7 no 0.416 0 0 3 45 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 3 46 ILE QG 61 no 55.0 91.9 0.122 0.133 0.011 9 2 no 0.719 0 5 3 48 PHE QB 38 no 100.0 0.0 0.000 0.055 0.055 13 1 no 0.332 0 0 3 49 GLY QA 73 yes 100.0 88.9 0.866 0.974 0.108 8 3 no 0.414 0 0 3 50 GLN QE 43 no 100.0 97.0 1.841 1.898 0.057 12 4 no 0.360 0 0 3 50 GLN QG 63 yes 95.0 98.3 1.477 1.502 0.025 9 4 no 0.311 0 0 3 51 VAL QG 2 yes 100.0 88.6 7.936 8.954 1.018 62 16 no 0.431 0 0 3 52 GLY QA 16 yes 100.0 99.6 3.675 3.689 0.014 26 13 no 0.169 0 0 3 54 LYS QG 145 no 90.0 62.1 0.030 0.049 0.019 1 1 no 0.614 0 2 3 55 LEU QB 17 no 75.0 95.3 0.057 0.060 0.003 25 11 no 0.614 0 2 3 55 LEU QD 1 no 90.0 57.7 4.460 7.726 3.266 65 23 no 0.169 0 0 3 56 GLY QA 40 yes 100.0 100.0 2.294 2.294 0.000 12 1 no 0.012 0 0 3 57 GLU QB 77 no 70.0 23.6 0.254 1.075 0.821 7 2 no 0.933 0 6 3 57 GLU QG 104 yes 100.0 62.1 0.480 0.773 0.293 4 2 no 0.933 0 6 3 59 TRP QB 22 yes 100.0 100.0 0.806 0.806 0.000 21 3 no 0.016 0 0 3 60 LYS QG 50 yes 100.0 99.3 1.168 1.176 0.008 10 1 no 0.102 0 0 3 62 LEU QB 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 3 62 LEU QD 3 no 100.0 99.9 22.787 22.799 0.012 56 9 no 0.137 0 0 3 64 PRO QB 144 yes 100.0 97.8 0.136 0.139 0.003 1 1 no 0.124 0 0 3 65 GLU QB 56 no 30.0 84.3 0.006 0.007 0.001 9 0 no 0.323 0 0 3 65 GLU QG 54 yes 100.0 99.7 3.302 3.312 0.011 10 3 no 0.114 0 0 3 67 LYS QB 13 yes 100.0 99.9 0.734 0.735 0.001 30 12 no 0.052 0 0 3 67 LYS QD 20 no 90.0 67.2 0.004 0.006 0.002 22 10 no 0.234 0 0 3 67 LYS QG 12 yes 100.0 76.9 3.604 4.686 1.082 31 16 no 0.227 0 0 3 68 GLN QE 62 no 100.0 99.5 1.389 1.396 0.007 9 4 no 0.173 0 0 3 68 GLN QG 18 yes 95.0 64.6 1.238 1.915 0.678 22 8 no 0.253 0 0 3 69 PRO QB 19 yes 100.0 99.1 2.523 2.547 0.024 22 10 no 0.230 0 0 3 69 PRO QD 47 no 100.0 100.0 0.005 0.005 0.000 11 8 no 0.241 0 0 3 69 PRO QG 96 yes 100.0 99.8 0.813 0.814 0.001 5 4 no 0.083 0 0 3 70 TYR QB 5 yes 100.0 32.4 1.756 5.416 3.660 42 9 no 0.471 0 0 3 71 GLU QB 33 yes 100.0 98.0 3.757 3.833 0.077 15 4 no 0.271 0 0 3 73 LYS QB 7 no 35.0 100.0 0.000 0.000 0.000 34 10 no 0.000 0 0 3 73 LYS QD 36 no 90.0 75.7 0.155 0.204 0.050 14 6 no 0.464 0 0 3 73 LYS QG 28 no 90.0 76.8 0.157 0.204 0.047 19 8 no 0.464 0 0 3 75 GLN QE 60 no 95.0 99.1 0.161 0.162 0.001 9 2 no 0.095 0 0 3 78 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0 3 80 ARG QD 42 yes 90.0 81.4 0.508 0.625 0.116 12 4 no 0.145 0 0 3 80 ARG QG 55 no 30.0 42.6 0.000 0.001 0.000 10 4 no 0.083 0 0 3 82 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 3 82 GLU QG 37 yes 100.0 98.9 2.689 2.721 0.031 14 9 no 0.244 0 0 3 83 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 3 84 GLU QB 41 yes 100.0 99.2 0.804 0.811 0.007 12 3 no 0.213 0 0 3 84 GLU QG 59 yes 100.0 94.6 0.981 1.037 0.056 9 2 no 0.371 0 0 3 85 LYS QB 15 no 25.0 77.5 0.019 0.025 0.006 26 12 no 0.545 0 1 3 86 GLU QG 91 yes 100.0 99.6 1.737 1.743 0.006 5 0 no 0.145 0 0 3 87 LEU QB 26 yes 100.0 86.7 0.631 0.727 0.097 19 5 no 0.378 0 0 3 88 TYR QB 4 yes 100.0 94.7 3.044 3.215 0.171 42 7 no 0.386 0 0 3 89 ASN QB 129 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.173 0 0 3 89 ASN QD 64 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.077 0 0 3 92 LEU QD 21 no 95.0 99.5 0.917 0.922 0.004 21 1 no 0.206 0 0 stop_ save_
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