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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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512980 |
2rru ![]() ![]() |
11443 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rru save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 55 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 5.5 _Stereo_assign_list.Deassign_count 8 _Stereo_assign_list.Deassign_percentage 14.5 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 19.966 _Stereo_assign_list.Total_e_high_states 195.707 _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 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 GLY QA 54 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.123 0 0 1 6 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 6 GLU QG 46 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.182 0 0 1 8 ASP QB 7 yes 100.0 16.5 0.322 1.954 1.632 16 4 yes 1.068 20 40 1 9 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 PRO QD 28 no 100.0 43.8 0.108 0.246 0.138 9 3 no 0.391 0 0 1 10 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 10 ARG QD 33 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.242 0 0 1 10 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 LEU QB 8 no 100.0 95.8 6.087 6.353 0.266 15 1 yes 0.556 0 13 1 12 ILE QG 21 no 100.0 100.0 0.472 0.472 0.000 11 0 no 0.000 0 0 1 13 GLU QB 32 yes 100.0 47.8 1.337 2.796 1.459 8 0 yes 1.162 20 20 1 13 GLU QG 52 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.198 0 0 1 14 SER QB 17 no 100.0 98.9 1.602 1.620 0.018 13 4 no 0.273 0 0 1 15 LEU QB 6 no 100.0 100.0 2.114 2.114 0.000 18 2 no 0.018 0 0 1 17 GLN QB 27 no 100.0 91.8 4.464 4.864 0.401 9 1 no 0.538 0 2 1 17 GLN QG 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0 1 18 MET QB 12 no 100.0 100.0 1.597 1.597 0.000 14 4 no 0.000 0 0 1 18 MET QG 3 no 100.0 96.8 4.791 4.950 0.160 28 8 no 0.325 0 0 1 19 LEU QB 10 no 100.0 100.0 2.952 2.952 0.000 14 0 no 0.000 0 0 1 21 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 21 MET QG 14 no 100.0 99.6 1.969 1.976 0.007 13 0 no 0.235 0 0 1 23 PHE QB 11 no 100.0 99.8 2.113 2.117 0.004 14 3 no 0.080 0 0 1 24 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.070 0 0 1 25 ASP QB 15 no 100.0 97.8 1.392 1.423 0.031 13 3 no 0.466 0 0 1 26 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 GLY QA 44 no 100.0 100.0 0.633 0.633 0.000 4 0 no 0.000 0 0 1 29 TRP QB 39 no 100.0 100.0 0.477 0.477 0.000 5 0 no 0.006 0 0 1 30 LEU QB 13 no 100.0 100.0 0.709 0.709 0.000 14 7 no 0.000 0 0 1 30 LEU QD 1 no 100.0 94.7 73.752 77.862 4.110 66 25 yes 1.196 20 91 1 32 ARG QB 34 no 100.0 100.0 3.511 3.511 0.001 7 2 no 0.032 0 0 1 32 ARG QD 36 no 100.0 0.0 0.000 0.027 0.027 6 2 no 0.213 0 0 1 32 ARG QG 29 no 100.0 100.0 1.560 1.560 0.000 8 0 no 0.009 0 0 1 33 LEU QB 20 no 100.0 98.2 0.160 0.163 0.003 12 5 no 0.070 0 0 1 33 LEU QD 4 no 100.0 0.0 0.000 0.071 0.071 22 4 no 0.218 0 0 1 34 LEU QB 16 no 100.0 90.3 1.045 1.157 0.112 13 4 no 0.180 0 0 1 34 LEU QD 2 yes 100.0 91.0 35.502 39.005 3.503 50 18 yes 1.065 18 99 1 35 GLN QB 24 no 100.0 100.0 1.659 1.660 0.000 10 0 no 0.052 0 0 1 35 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 37 LYS QB 5 no 100.0 100.0 4.648 4.649 0.001 21 2 no 0.105 0 0 1 37 LYS QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 38 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 ASP QB 19 no 100.0 100.0 0.885 0.885 0.000 12 0 no 0.004 0 0 1 42 GLY QA 26 no 100.0 0.0 0.000 0.353 0.353 10 2 yes 0.623 0 20 1 45 LEU QB 22 no 100.0 100.0 4.256 4.256 0.000 11 2 no 0.000 0 0 1 46 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 ILE QG 18 no 100.0 83.3 7.215 8.664 1.449 12 0 yes 1.245 19 36 1 49 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 GLN QG 9 no 90.0 53.3 7.056 13.242 6.185 14 0 yes 3.010 17 38 1 50 TYR QB 38 no 100.0 100.0 1.355 1.355 0.000 5 0 no 0.015 0 0 1 52 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0 1 52 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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