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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
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565157 |
2lxo ![]() ![]() |
18684 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxo save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 40 _Stereo_assign_list.Swap_count 7 _Stereo_assign_list.Swap_percentage 17.5 _Stereo_assign_list.Deassign_count 37 _Stereo_assign_list.Deassign_percentage 92.5 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 1596.760 _Stereo_assign_list.Total_e_high_states 2859.918 _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 7 GLN QB 31 no 55.0 17.5 3.018 17.263 14.245 4 4 yes 4.325 40 40 1 7 GLN QG 30 no 45.0 0.0 0.013 35.846 35.833 4 0 yes 4.745 40 40 1 8 LYS QD 39 no 100.0 23.9 3.857 16.156 12.299 2 0 yes 4.286 20 20 1 8 LYS QE 13 no 65.0 6.7 8.877 132.243 123.366 10 8 yes 6.614 100 100 1 8 LYS QG 10 no 60.0 9.7 6.199 64.069 57.870 10 2 yes 5.894 80 100 1 9 TYR QD 3 no 100.0 74.5 225.325 302.353 77.028 18 6 yes 5.661 100 110 1 9 TYR QE 12 no 100.0 72.6 123.157 169.568 46.411 10 4 yes 5.646 60 60 1 10 TYR QB 38 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.097 0 0 1 10 TYR QD 2 no 100.0 78.2 272.733 348.621 75.888 22 8 yes 6.626 120 125 1 10 TYR QE 11 no 100.0 69.5 137.499 197.712 60.213 10 4 yes 6.744 60 60 1 11 CYS QB 6 no 95.0 12.7 9.052 71.293 62.241 14 8 yes 5.620 109 120 1 17 ILE QG 29 no 55.0 2.0 0.804 39.251 38.447 4 0 yes 6.263 40 40 1 18 CYS QB 28 no 85.0 0.0 0.000 4.169 4.169 4 0 yes 2.520 23 39 1 19 HIS QB 27 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.055 0 0 1 20 PRO QG 37 yes 100.0 36.8 14.872 40.405 25.532 2 0 yes 5.099 20 20 1 21 VAL QG 16 no 90.0 0.0 0.000 11.192 11.192 8 0 yes 2.136 60 80 1 22 PHE QB 22 no 75.0 0.0 0.000 3.816 3.816 6 2 yes 2.029 20 27 1 22 PHE QD 4 no 100.0 55.8 69.025 123.667 54.642 17 4 yes 5.973 100 100 1 22 PHE QE 8 no 100.0 59.7 49.117 82.266 33.149 12 2 yes 4.088 60 80 1 23 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 PRO QB 18 no 100.0 13.2 16.681 126.774 110.092 8 8 yes 5.903 80 80 1 24 PRO QG 40 yes 100.0 54.9 9.544 17.397 7.853 2 2 yes 2.915 20 20 1 27 TYR QB 7 no 100.0 28.5 14.454 50.681 36.227 12 2 yes 5.338 60 60 1 27 TYR QD 1 yes 100.0 47.7 115.393 242.067 126.675 30 12 yes 5.749 180 180 1 27 TYR QE 5 yes 100.0 54.7 97.829 178.740 80.911 16 6 yes 6.015 100 100 1 28 LYS QD 35 no 60.0 10.4 3.274 31.346 28.071 2 0 yes 6.395 20 20 1 28 LYS QG 15 no 80.0 0.0 0.000 30.180 30.180 8 0 yes 3.512 79 80 1 29 GLN QE 26 no 100.0 0.0 0.000 6.176 6.176 4 0 yes 2.807 26 35 1 29 GLN QG 21 yes 90.0 30.4 19.466 64.135 44.669 6 0 yes 6.000 60 60 1 30 ILE QG 34 no 50.0 3.2 0.442 13.651 13.209 2 0 yes 4.648 20 20 1 31 GLY QA 20 yes 95.0 7.3 4.055 55.770 51.714 6 0 yes 5.645 40 40 1 33 CYS QB 25 yes 80.0 28.0 8.540 30.453 21.913 4 0 yes 5.383 20 20 1 35 LEU QB 33 no 35.0 1.6 0.258 16.189 15.931 2 0 yes 4.523 20 20 1 36 PRO QB 24 no 0.0 0.0 0.000 12.926 12.926 4 0 yes 2.832 40 40 1 39 LYS QD 19 no 100.0 33.9 20.987 61.867 40.881 6 0 yes 4.833 60 60 1 39 LYS QE 17 no 60.0 1.3 1.016 81.181 80.164 8 4 yes 5.857 80 80 1 39 LYS QG 9 no 100.0 18.8 18.908 100.394 81.486 10 2 yes 5.560 80 80 1 40 CYS QB 14 no 55.0 5.2 0.756 14.485 13.729 8 0 yes 4.760 43 53 1 41 CYS QB 23 no 100.0 13.6 6.174 45.460 39.286 6 4 yes 4.850 60 60 1 42 LYS QD 32 no 55.0 9.1 1.833 20.152 18.319 2 0 yes 5.287 20 20 stop_ save_
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