NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
378377 | 1h3z | 5538 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1h3z save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 55 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 3 _Stereo_assign_list.Deassign_percentage 5.5 _Stereo_assign_list.Model_count 23 _Stereo_assign_list.Total_e_low_states 8.604 _Stereo_assign_list.Total_e_high_states 53.919 _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 5 VAL QG 9 no 65.2 98.2 0.042 0.043 0.001 27 4 no 0.105 0 0 1 7 TYR QB 19 no 65.2 57.9 0.001 0.002 0.001 18 4 no 0.086 0 0 1 10 GLY QA 35 no 56.5 89.5 0.023 0.026 0.003 14 6 no 0.331 0 0 1 11 MET QB 32 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.010 0 0 1 13 VAL QG 5 no 100.0 99.9 4.860 4.863 0.003 38 4 no 0.131 0 0 1 14 LEU QD 8 no 100.0 100.0 0.676 0.676 0.000 30 6 no 0.000 0 0 1 17 MET QB 30 no 100.0 99.8 0.572 0.573 0.001 15 1 no 0.058 0 0 1 19 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 20 PHE QB 23 no 100.0 99.9 1.190 1.191 0.001 17 5 no 0.058 0 0 1 21 PRO QB 48 no 100.0 99.1 0.257 0.259 0.002 9 3 no 0.093 0 0 1 21 PRO QD 45 no 100.0 100.0 0.250 0.250 0.000 10 4 no 0.000 0 0 1 21 PRO QG 52 no 100.0 100.0 1.105 1.105 0.000 6 2 no 0.007 0 0 1 22 TRP QB 22 no 100.0 100.0 0.380 0.380 0.000 17 4 no 0.000 0 0 1 24 PRO QG 42 no 52.2 100.0 0.005 0.005 0.000 11 4 no 0.000 0 0 1 26 MET QB 26 no 100.0 99.8 0.606 0.607 0.001 16 0 no 0.055 0 0 1 27 VAL QG 3 no 39.1 37.2 0.001 0.001 0.001 41 11 no 0.086 0 0 1 28 VAL QG 6 no 100.0 100.0 6.561 6.562 0.001 34 4 no 0.074 0 0 1 36 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0 1 41 LYS QB 18 no 100.0 99.9 1.382 1.383 0.001 18 4 no 0.078 0 0 1 41 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.039 0 0 1 48 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 49 TYR QB 16 no 100.0 89.0 0.004 0.005 0.001 19 8 no 0.099 0 0 1 50 PRO QB 47 no 100.0 99.9 0.268 0.268 0.000 9 2 no 0.043 0 0 1 50 PRO QG 37 no 100.0 100.0 0.494 0.494 0.000 13 2 no 0.000 0 0 1 51 VAL QG 4 no 100.0 100.0 3.409 3.411 0.001 39 7 no 0.073 0 0 1 54 PHE QB 15 no 100.0 98.0 0.003 0.003 0.000 20 2 no 0.038 0 0 1 55 PRO QD 51 no 82.6 100.0 0.295 0.295 0.000 6 0 no 0.000 0 0 1 56 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 59 TYR QB 31 no 100.0 99.8 0.699 0.701 0.002 14 0 no 0.096 0 0 1 60 LEU QB 20 no 100.0 100.0 0.018 0.018 0.000 18 6 no 0.000 0 0 1 60 LEU QD 10 no 69.6 97.9 0.032 0.032 0.001 26 4 no 0.066 0 0 1 61 TRP QB 36 no 100.0 97.1 0.087 0.090 0.003 13 0 no 0.062 0 0 1 63 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 67 LEU QB 17 no 100.0 100.0 1.813 1.813 0.000 18 4 no 0.027 0 0 1 67 LEU QD 1 no 100.0 97.5 1.341 1.375 0.034 50 14 no 0.241 0 0 1 69 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0 1 70 LEU QD 13 no 100.0 100.0 0.741 0.741 0.000 22 0 no 0.000 0 0 1 78 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 17 8 no 0.000 0 0 1 78 PHE QD 24 no 56.5 35.8 3.083 8.614 5.531 17 7 yes 3.205 52 52 1 78 PHE QE 21 no 56.5 34.5 0.789 2.287 1.498 18 8 yes 1.386 25 36 1 79 LEU QB 34 no 100.0 97.5 0.053 0.054 0.001 14 4 no 0.076 0 0 1 79 LEU QD 7 no 100.0 99.9 1.946 1.947 0.001 31 10 no 0.095 0 0 1 82 PRO QB 40 no 100.0 60.1 1.165 1.940 0.775 11 3 no 0.000 0 0 1 84 PRO QB 53 no 100.0 100.0 1.444 1.444 0.000 5 0 no 0.000 0 0 1 84 PRO QG 50 no 100.0 100.0 1.240 1.240 0.000 6 0 no 0.000 0 0 1 89 LEU QB 14 no 100.0 75.4 2.047 2.716 0.668 21 6 yes 0.881 0 26 1 89 LEU QD 2 no 100.0 98.8 2.593 2.625 0.032 45 14 no 0.340 0 0 1 93 TYR QB 27 no 43.5 100.0 0.015 0.015 0.000 16 4 no 0.010 0 0 1 95 MET QB 33 no 100.0 100.0 2.615 2.615 0.000 14 1 no 0.066 0 0 1 100 PRO QD 46 no 100.0 100.0 0.013 0.013 0.000 9 0 no 0.000 0 0 1 100 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 102 LEU QB 29 no 69.6 100.0 0.232 0.232 0.000 16 7 no 0.000 0 0 1 102 LEU QD 11 no 30.4 100.0 0.001 0.001 0.000 26 7 no 0.000 0 0 1 105 LEU QD 12 no 100.0 96.3 0.965 1.002 0.037 25 0 no 0.238 0 0 1 107 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 2:17:22 PM GMT (wattos1)