NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
582897 | 2mqu | 25050 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqu save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 36 _Stereo_assign_list.Swap_count 11 _Stereo_assign_list.Swap_percentage 30.6 _Stereo_assign_list.Deassign_count 13 _Stereo_assign_list.Deassign_percentage 36.1 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 118.190 _Stereo_assign_list.Total_e_high_states 196.833 _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 3 ILE QG 35 yes 100.0 49.2 12.620 25.659 13.039 2 0 yes 2.669 40 40 1 5 LYS QD 36 no 60.0 11.2 1.747 15.588 13.842 1 0 yes 5.688 20 20 1 6 ASN QB 21 no 95.0 97.6 0.011 0.012 0.000 4 3 no 0.185 0 0 1 6 ASN QD 28 no 100.0 97.2 0.404 0.416 0.012 3 3 no 0.185 0 0 1 7 LYS QB 7 no 100.0 100.0 2.160 2.160 0.000 5 0 no 0.026 0 0 1 7 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 GLU QB 18 yes 100.0 99.1 0.106 0.107 0.001 4 0 no 0.040 0 0 1 8 GLU QG 25 yes 100.0 38.2 8.205 21.491 13.286 3 0 yes 3.476 40 40 1 11 TRP QB 1 no 100.0 99.3 1.081 1.089 0.008 7 0 no 0.101 0 0 1 12 PHE QB 17 no 100.0 100.0 0.038 0.038 0.000 4 0 no 0.000 0 0 1 13 SER QB 6 yes 75.0 0.5 0.112 21.310 21.197 5 0 yes 3.594 60 75 1 14 GLY QA 24 no 100.0 35.5 3.045 8.588 5.543 3 0 yes 2.355 20 20 1 15 GLU QB 16 no 100.0 95.1 0.818 0.861 0.042 4 0 no 0.186 0 0 1 15 GLU QG 33 no 100.0 84.3 0.026 0.031 0.005 2 0 no 0.271 0 0 1 16 TRP QB 4 no 100.0 98.6 0.603 0.611 0.008 6 0 no 0.132 0 0 1 17 CYS QB 3 yes 100.0 40.8 4.759 11.671 6.912 6 0 yes 2.632 20 40 1 18 CYS QB 5 no 100.0 100.0 0.653 0.653 0.000 5 0 no 0.000 0 0 1 19 GLY QA 32 no 100.0 100.0 0.580 0.580 0.000 2 0 no 0.000 0 0 1 21 LEU QB 8 yes 100.0 98.9 2.504 2.533 0.028 5 1 no 0.197 0 0 1 21 LEU QD 2 no 100.0 99.9 8.168 8.177 0.009 6 0 no 0.112 0 0 1 22 SER QB 15 yes 95.0 86.0 0.194 0.226 0.032 4 0 no 0.319 0 0 1 24 LYS QB 14 yes 100.0 36.2 4.343 11.993 7.650 4 0 yes 2.913 20 41 1 26 SER QB 13 no 100.0 94.1 0.483 0.513 0.030 4 0 no 0.188 0 0 1 27 ILE QG 12 yes 100.0 63.5 8.034 12.656 4.621 4 0 yes 2.182 20 20 1 28 LYS QD 23 no 65.0 18.6 3.377 18.137 14.760 3 0 yes 4.919 32 35 1 28 LYS QG 31 no 80.0 33.2 4.884 14.720 9.836 2 0 yes 4.487 20 20 1 29 ARG QB 26 no 100.0 99.7 0.538 0.540 0.002 3 1 no 0.081 0 0 1 29 ARG QG 20 no 100.0 99.9 0.218 0.219 0.000 4 1 no 0.045 0 0 1 30 ASN QB 9 no 100.0 90.3 0.141 0.156 0.015 5 3 no 0.166 0 0 1 30 ASN QD 27 no 100.0 94.8 0.246 0.260 0.014 3 3 no 0.166 0 0 1 31 LEU QB 22 no 100.0 93.7 0.492 0.525 0.033 3 0 no 0.166 0 0 1 31 LEU QD 11 yes 100.0 44.8 4.247 9.483 5.236 4 0 yes 2.399 20 20 1 32 LYS QB 10 yes 100.0 32.3 0.698 2.162 1.463 4 0 yes 1.283 20 20 1 32 LYS QD 30 no 55.0 23.7 0.175 0.738 0.563 2 0 yes 1.208 9 9 1 32 LYS QG 29 no 45.0 98.0 0.030 0.031 0.001 2 0 no 0.050 0 0 1 34 CYS QB 19 no 100.0 100.0 2.904 2.904 0.000 4 1 no 0.009 0 0 stop_ save_
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