NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
449369 | 2osq | 7383 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2osq save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 90 _Stereo_assign_list.Swap_count 29 _Stereo_assign_list.Swap_percentage 32.2 _Stereo_assign_list.Deassign_count 14 _Stereo_assign_list.Deassign_percentage 15.6 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 24.771 _Stereo_assign_list.Total_e_high_states 297.978 _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 GLU QB 78 no 55.0 50.0 0.043 0.086 0.043 4 0 no 0.301 0 0 1 1 GLU QG 77 no 90.0 82.7 0.044 0.053 0.009 4 0 no 0.426 0 0 1 2 LEU QB 35 no 100.0 100.0 1.120 1.120 0.000 10 3 no 0.004 0 0 1 2 LEU QD 31 no 100.0 100.0 8.175 8.175 0.000 10 1 no 0.034 0 0 1 3 SER QB 18 no 100.0 100.0 2.272 2.272 0.001 12 0 no 0.036 0 0 1 4 ASN QB 34 no 65.0 32.1 0.406 1.265 0.859 10 3 yes 1.418 13 13 1 4 ASN QD 13 yes 100.0 99.5 0.850 0.855 0.005 15 3 no 0.112 0 0 1 6 ARG QB 39 no 100.0 100.0 0.721 0.721 0.000 9 0 no 0.023 0 0 1 7 LEU QB 11 no 100.0 100.0 3.791 3.793 0.001 16 4 no 0.057 0 0 1 7 LEU QD 1 yes 100.0 100.0 25.023 25.024 0.001 35 4 no 0.060 0 0 1 8 PHE QB 12 no 100.0 100.0 1.525 1.526 0.001 15 0 no 0.068 0 0 1 9 VAL QG 9 no 100.0 100.0 12.604 12.604 0.000 17 0 no 0.021 0 0 1 11 PRO QB 88 no 100.0 100.0 0.149 0.149 0.000 2 0 no 0.000 0 0 1 12 PHE QB 41 yes 100.0 99.6 4.578 4.599 0.020 9 2 no 0.185 0 0 1 13 PRO QB 76 yes 100.0 100.0 1.268 1.268 0.000 4 0 no 0.000 0 0 1 13 PRO QG 30 no 100.0 100.0 2.641 2.641 0.000 10 1 no 0.000 0 0 1 14 LEU QB 82 no 100.0 100.0 0.468 0.468 0.000 3 0 no 0.000 0 0 1 14 LEU QD 68 yes 75.0 83.2 0.195 0.235 0.040 5 0 no 0.360 0 0 1 15 ASP QB 69 no 75.0 84.1 0.261 0.310 0.049 5 1 no 0.460 0 0 1 16 VAL QG 4 no 100.0 98.4 15.012 15.250 0.238 24 4 no 0.204 0 0 1 17 GLN QB 71 no 100.0 100.0 2.299 2.299 0.000 5 2 no 0.020 0 0 1 17 GLN QE 36 no 100.0 99.8 2.237 2.241 0.004 10 6 no 0.191 0 0 1 17 GLN QG 33 no 100.0 96.6 0.206 0.214 0.007 10 3 no 0.262 0 0 1 18 GLU QB 47 yes 100.0 100.0 3.255 3.255 0.000 8 5 no 0.028 0 0 1 18 GLU QG 32 yes 100.0 100.0 2.873 2.874 0.001 10 3 no 0.067 0 0 1 19 SER QB 46 no 100.0 100.0 1.838 1.838 0.000 8 1 no 0.043 0 0 1 20 GLU QB 60 yes 100.0 66.8 0.590 0.883 0.293 6 1 no 0.217 0 0 1 20 GLU QG 21 yes 100.0 98.4 2.175 2.211 0.035 12 2 no 0.026 0 0 1 21 LEU QB 15 yes 100.0 100.0 8.031 8.034 0.003 14 2 no 0.093 0 0 1 21 LEU QD 2 no 90.0 91.3 21.159 23.176 2.017 26 4 yes 1.765 12 20 1 22 ASN QB 25 no 100.0 84.2 11.739 13.947 2.208 11 3 no 0.028 0 0 1 22 ASN QD 6 no 100.0 53.9 1.720 3.189 1.469 21 12 no 0.030 0 0 1 23 GLU QB 67 yes 80.0 72.8 1.214 1.668 0.453 5 0 yes 1.233 4 8 1 23 GLU QG 66 no 55.0 29.7 0.036 0.122 0.086 5 0 no 0.463 0 0 1 24 ILE QG 45 yes 100.0 100.0 3.258 3.258 0.000 8 0 no 0.000 0 0 1 25 PHE QB 22 yes 100.0 100.0 1.909 1.909 0.000 12 3 no 0.000 0 0 1 26 GLY QA 59 no 100.0 99.9 4.669 4.675 0.006 6 1 no 0.135 0 0 1 27 PRO QD 65 yes 100.0 100.0 0.718 0.718 0.000 5 0 no 0.000 0 0 1 28 PHE QB 28 no 100.0 99.9 2.319 2.322 0.003 10 0 no 0.080 0 0 1 29 GLY QA 75 no 100.0 100.0 0.065 0.065 0.000 4 0 no 0.000 0 0 1 30 PRO QB 87 yes 100.0 100.0 1.774 1.774 0.000 2 0 no 0.032 0 0 1 30 PRO QD 86 no 100.0 100.0 0.013 0.013 0.000 2 0 no 0.139 0 0 1 31 MET QB 27 no 70.0 61.3 2.912 4.752 1.840 10 0 yes 1.689 28 75 1 31 MET QG 29 no 80.0 60.1 1.551 2.580 1.029 10 1 no 0.704 0 8 1 32 LYS QB 49 no 100.0 99.4 1.193 1.200 0.007 7 0 no 0.261 0 0 1 33 GLU QB 64 yes 100.0 100.0 3.457 3.458 0.001 5 0 no 0.056 0 0 1 34 VAL QG 16 yes 100.0 100.0 4.480 4.482 0.002 14 4 no 0.083 0 0 1 35 LYS QE 85 no 45.0 9.5 0.066 0.699 0.633 2 0 yes 1.447 6 9 1 35 LYS QG 63 no 40.0 82.1 0.362 0.441 0.079 5 0 yes 1.154 1 11 1 36 ILE QG 57 yes 85.0 58.3 0.164 0.281 0.117 6 0 no 0.755 0 3 1 37 LEU QB 14 no 100.0 100.0 0.820 0.820 0.000 14 0 no 0.000 0 0 1 38 ASN QB 61 yes 100.0 95.4 0.186 0.195 0.009 6 2 no 0.152 0 0 1 38 ASN QD 50 yes 100.0 98.1 0.293 0.298 0.006 7 4 no 0.204 0 0 1 39 GLY QA 62 no 100.0 100.0 2.957 2.957 0.000 5 0 no 0.033 0 0 1 40 PHE QB 56 no 100.0 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0 1 42 PHE QB 44 yes 100.0 99.9 1.529 1.530 0.001 8 0 no 0.074 0 0 1 43 VAL QG 5 no 55.0 33.3 3.884 11.678 7.794 23 3 yes 2.266 48 74 1 44 GLU QB 55 no 100.0 100.0 1.946 1.946 0.000 6 0 no 0.000 0 0 1 44 GLU QG 43 no 100.0 100.0 5.119 5.122 0.002 8 0 no 0.091 0 0 1 45 PHE QB 19 yes 100.0 97.1 3.680 3.788 0.108 12 1 no 0.021 0 0 1 46 GLU QB 81 no 100.0 61.8 0.016 0.026 0.010 3 0 no 0.619 0 1 1 47 GLU QB 40 yes 100.0 100.0 3.322 3.322 0.000 9 1 no 0.019 0 0 1 49 GLU QB 48 no 100.0 94.4 0.517 0.547 0.031 7 0 no 0.234 0 0 1 49 GLU QG 74 yes 80.0 38.6 0.172 0.446 0.274 4 0 yes 1.394 2 4 1 50 SER QB 17 yes 100.0 86.4 2.380 2.754 0.374 12 0 yes 0.931 0 12 1 55 ILE QG 10 yes 100.0 100.0 8.100 8.101 0.000 16 2 no 0.038 0 0 1 56 GLU QG 90 no 60.0 67.2 0.160 0.238 0.078 1 0 no 0.858 0 6 1 57 GLU QB 26 no 100.0 100.0 2.328 2.328 0.000 10 0 no 0.028 0 0 1 57 GLU QG 42 no 100.0 100.0 0.829 0.829 0.000 8 0 no 0.000 0 0 1 58 VAL QG 8 no 100.0 99.7 22.133 22.192 0.059 18 0 no 0.324 0 0 1 59 HIS QB 54 yes 100.0 95.9 0.449 0.468 0.019 6 0 no 0.189 0 0 1 60 GLY QA 84 no 100.0 100.0 0.960 0.960 0.000 2 0 no 0.000 0 0 1 61 LYS QB 53 no 100.0 100.0 2.060 2.060 0.000 6 0 no 0.000 0 0 1 61 LYS QG 73 no 75.0 53.8 0.282 0.525 0.242 4 0 no 0.975 0 7 1 62 SER QB 38 no 80.0 72.9 4.225 5.799 1.574 9 0 yes 1.665 12 16 1 63 PHE QB 20 no 100.0 100.0 1.844 1.844 0.000 12 2 no 0.000 0 0 1 65 ASN QB 79 no 100.0 92.0 0.396 0.430 0.034 4 1 no 0.267 0 0 1 65 ASN QD 58 no 100.0 86.8 0.075 0.086 0.011 6 1 no 0.507 0 1 1 66 GLN QE 89 no 60.0 38.4 0.025 0.065 0.040 2 2 no 0.000 0 0 1 66 GLN QG 70 yes 75.0 64.0 1.270 1.985 0.715 5 2 yes 1.402 8 11 1 67 PRO QD 72 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.109 0 0 1 68 LEU QB 24 no 100.0 99.9 2.497 2.500 0.002 11 2 no 0.063 0 0 1 68 LEU QD 3 no 100.0 100.0 11.895 11.898 0.002 25 4 no 0.089 0 0 1 69 GLU QG 52 no 50.0 34.6 0.592 1.713 1.121 6 0 yes 1.442 20 26 1 70 VAL QG 7 no 100.0 99.3 13.645 13.741 0.096 20 0 no 0.469 0 0 1 71 VAL QG 51 yes 80.0 42.0 0.209 0.498 0.289 6 0 yes 1.037 4 4 1 72 TYR QB 23 no 100.0 100.0 2.104 2.104 0.000 12 4 no 0.041 0 0 1 73 SER QB 37 no 70.0 83.1 0.828 0.996 0.168 9 0 yes 1.015 1 4 1 74 LYS QB 83 no 50.0 2.9 0.003 0.102 0.099 2 0 no 0.505 0 1 1 74 LYS QG 80 no 65.0 50.6 0.044 0.087 0.043 3 0 no 0.552 0 3 stop_ save_
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