NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
485645 | 2k60 | 15851 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k60 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 42 _Stereo_assign_list.Swap_count 11 _Stereo_assign_list.Swap_percentage 26.2 _Stereo_assign_list.Deassign_count 23 _Stereo_assign_list.Deassign_percentage 54.8 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 5376.704 _Stereo_assign_list.Total_e_high_states 5569.808 _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 67 GLU QB 16 yes 90.0 37.6 2.450 6.521 4.071 5 0 yes 3.461 16 20 1 67 GLU QG 22 no 100.0 0.0 0.000 0.435 0.435 4 0 yes 1.302 2 12 1 68 ASP QB 42 no 100.0 0.0 0.000 5.783 5.783 2 0 yes 3.026 25 33 1 69 LEU QB 3 no 70.0 1.3 1.054 81.179 80.125 12 4 yes 8.219 62 76 1 69 LEU QD 2 no 100.0 0.0 0.000 748.254 748.254 12 4 yes 20.283 79 79 1 73 TRP QB 41 no 100.0 0.0 0.000 0.061 0.061 2 0 no 0.332 0 0 1 75 SER QB 11 yes 95.0 15.5 0.227 1.461 1.234 6 0 yes 1.035 2 33 1 76 SER QB 21 no 0.0 0.0 0.000 3.330 3.330 4 0 yes 1.709 21 40 1 79 TYR QB 40 no 100.0 0.0 0.000 0.070 0.070 2 0 no 0.338 0 0 1 80 ASN QB 20 no 100.0 0.0 0.000 0.104 0.104 4 0 no 0.478 0 0 1 81 TRP QB 1 yes 100.0 3.3 7.276 217.990 210.714 16 4 yes 6.974 221 239 1 84 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 GLU QB 5 no 20.0 0.0 0.000 131.301 131.301 8 4 yes 6.136 120 145 1 88 GLN QB 28 no 100.0 51.1 16.392 32.052 15.660 3 0 yes 4.328 20 32 1 90 LEU QB 4 yes 100.0 25.6 33.148 129.332 96.184 8 0 yes 8.007 60 60 1 91 ILE QG 10 no 35.0 0.7 0.436 63.339 62.903 6 0 yes 8.881 53 60 1 93 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 95 GLU QB 19 no 100.0 0.0 0.000 0.042 0.042 4 0 no 0.279 0 0 1 96 LEU QB 14 yes 100.0 34.1 6.033 17.704 11.671 6 1 yes 3.794 34 49 1 97 PRO QB 37 yes 100.0 48.1 17.610 36.630 19.020 2 0 yes 4.778 20 20 1 98 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 TYR QB 35 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.374 0 0 1 100 GLU QB 34 no 100.0 0.0 0.000 0.201 0.201 2 0 no 0.528 0 3 1 100 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0 1 101 GLU QB 27 no 100.0 93.9 1.419 1.511 0.092 3 0 no 0.464 0 0 1 103 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 104 ARG QB 26 no 100.0 0.0 0.000 0.015 0.015 4 2 no 0.221 0 0 1 105 LYS QB 18 no 35.0 8.9 3.474 39.099 35.625 5 1 yes 7.346 20 23 1 106 LEU QB 23 no 65.0 81.4 0.427 0.524 0.097 4 1 no 0.482 0 0 1 107 GLN QB 17 yes 100.0 75.0 2.197 2.930 0.733 5 1 yes 0.776 0 28 1 107 GLN QG 13 no 80.0 0.9 0.177 19.017 18.840 6 1 yes 3.672 47 60 1 115 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 120 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 128 LEU QB 30 no 0.0 0.0 0.000 1.307 1.307 2 0 yes 1.184 20 20 1 132 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 136 ARG QB 8 yes 100.0 3.2 23.850 750.257 726.407 7 0 yes 19.037 60 60 1 137 GLN QB 7 no 35.0 66.5 0.902 1.355 0.454 7 0 no 0.850 0 16 1 138 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 141 LEU QB 9 no 50.0 10.6 3.053 28.709 25.656 7 1 yes 5.620 25 30 1 142 LYS QB 6 yes 95.0 2.3 24.349 1052.824 1028.475 7 0 yes 23.672 40 40 1 142 LYS QG 15 yes 100.0 2.1 46.503 2192.264 2145.761 5 0 yes 30.537 60 60 1 145 ASP QB 12 yes 100.0 50.7 2.130 4.198 2.068 6 1 yes 1.335 20 22 stop_ save_
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