NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
457568 | 2kut | 16746 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kut save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 42 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 0.374 _Stereo_assign_list.Total_e_high_states 10.737 _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 40 no 100.0 100.0 0.347 0.347 0.000 2 2 no 0.000 0 0 1 4 PRO QB 21 no 100.0 99.3 1.544 1.555 0.010 3 0 no 0.191 0 0 1 4 PRO QD 2 no 30.0 57.2 0.144 0.252 0.108 15 2 no 0.453 0 0 1 15 GLY QA 39 no 100.0 100.0 0.018 0.018 0.000 2 0 no 0.397 0 0 1 16 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 SER QB 4 no 30.0 35.8 0.016 0.044 0.028 10 4 no 0.292 0 0 1 26 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0 1 34 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 VAL QG 35 no 100.0 99.2 3.461 3.490 0.029 2 0 no 0.541 0 1 1 37 VAL QG 8 no 40.0 86.0 0.219 0.255 0.036 6 0 no 0.313 0 0 1 39 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 44 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 GLY QA 31 no 80.0 98.1 0.202 0.205 0.004 2 0 no 0.107 0 0 1 49 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 ARG QB 18 no 100.0 99.9 0.695 0.695 0.000 4 0 no 0.053 0 0 1 54 ASP QB 7 no 30.0 95.2 0.022 0.023 0.001 6 0 no 0.098 0 0 1 61 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 1 62 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0 1 63 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 GLY QA 15 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.113 0 0 1 66 LEU QD 1 no 90.0 92.4 1.339 1.449 0.110 16 4 no 0.515 0 1 1 70 GLN QG 29 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.178 0 0 1 71 TRP QB 3 no 100.0 99.0 0.307 0.310 0.003 12 0 no 0.134 0 0 1 77 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 83 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 1 86 VAL QG 27 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.211 0 0 1 87 PRO QB 42 no 20.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0 1 87 PRO QD 41 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.065 0 0 1 89 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0 1 95 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 96 ASN QB 24 no 10.0 99.1 0.001 0.001 0.000 2 0 no 0.011 0 0 1 98 VAL QG 9 no 90.0 99.5 1.847 1.856 0.009 5 0 no 0.191 0 0 1 107 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 108 PHE QB 6 no 100.0 97.9 0.194 0.198 0.004 6 0 no 0.181 0 0 1 109 SER QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 112 VAL QG 5 no 100.0 0.0 0.000 0.019 0.019 6 0 no 0.316 0 0 1 114 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 115 LEU QB 11 no 80.0 100.0 0.007 0.007 0.000 4 0 no 0.000 0 0 stop_ save_
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