NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
418496 | 2e5k | 10337 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e5k save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 81 _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 20 _Stereo_assign_list.Total_e_low_states 0.005 _Stereo_assign_list.Total_e_high_states 284.164 _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 9 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0 1 10 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0 1 12 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0 1 12 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 13 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 15 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 17 GLU QB 66 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0 1 19 LEU QB 26 no 100.0 100.0 2.522 2.522 0.000 14 2 no 0.049 0 0 1 19 LEU QD 3 no 100.0 100.0 37.737 37.737 0.000 32 10 no 0.011 0 0 1 20 GLN QB 36 no 100.0 100.0 3.465 3.465 0.000 10 0 no 0.000 0 0 1 20 GLN QG 28 no 100.0 100.0 1.422 1.422 0.000 13 3 no 0.010 0 0 1 21 VAL QG 2 no 100.0 100.0 28.684 28.684 0.000 33 9 no 0.002 0 0 1 22 ILE QG 8 no 100.0 100.0 4.340 4.340 0.000 22 1 no 0.002 0 0 1 23 TYR QB 42 no 100.0 100.0 4.810 4.810 0.000 9 4 no 0.000 0 0 1 24 PRO QG 59 no 100.0 100.0 0.893 0.893 0.000 5 3 no 0.020 0 0 1 25 TYR QB 13 no 100.0 100.0 2.533 2.533 0.000 20 7 no 0.038 0 0 1 27 PRO QB 29 no 100.0 100.0 0.796 0.796 0.000 12 0 no 0.006 0 0 1 27 PRO QD 27 no 100.0 99.9 1.471 1.472 0.001 13 2 no 0.052 0 0 1 27 PRO QG 40 no 100.0 100.0 0.941 0.941 0.000 9 1 no 0.008 0 0 1 28 GLN QB 46 no 100.0 100.0 0.844 0.844 0.000 8 2 no 0.010 0 0 1 28 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0 1 28 GLN QG 38 no 100.0 100.0 0.378 0.378 0.000 9 0 no 0.005 0 0 1 29 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.048 0 0 1 29 ASN QD 43 no 100.0 99.9 0.359 0.359 0.000 9 6 no 0.048 0 0 1 30 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0 1 32 GLU QB 7 no 100.0 100.0 1.881 1.881 0.000 23 7 no 0.020 0 0 1 32 GLU QG 24 no 100.0 100.0 0.930 0.930 0.000 15 0 no 0.016 0 0 1 33 LEU QB 18 no 100.0 100.0 5.927 5.927 0.000 17 6 no 0.009 0 0 1 33 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.006 0 0 1 34 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 GLU QG 34 no 100.0 100.0 3.218 3.218 0.000 12 5 no 0.000 0 0 1 35 LEU QB 19 no 100.0 100.0 2.186 2.186 0.000 17 8 no 0.038 0 0 1 35 LEU QD 12 no 100.0 0.0 0.000 0.001 0.001 20 6 no 0.079 0 0 1 36 VAL QG 10 no 100.0 100.0 29.225 29.225 0.000 21 9 no 0.011 0 0 1 37 PRO QB 37 no 100.0 100.0 2.428 2.428 0.000 10 5 no 0.012 0 0 1 37 PRO QD 41 no 100.0 100.0 2.381 2.381 0.000 9 4 no 0.004 0 0 1 37 PRO QG 47 no 100.0 100.0 6.116 6.116 0.000 8 3 no 0.021 0 0 1 38 GLY QA 48 no 100.0 100.0 3.460 3.460 0.000 8 4 no 0.010 0 0 1 39 ASP QB 25 no 100.0 100.0 1.975 1.975 0.000 15 4 no 0.009 0 0 1 41 ILE QG 64 no 100.0 100.0 0.618 0.618 0.000 4 0 no 0.000 0 0 1 42 PHE QB 15 no 100.0 100.0 2.064 2.064 0.000 17 2 no 0.003 0 0 1 43 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 43 MET QG 31 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.008 0 0 1 44 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 45 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 MET QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 MET QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0 1 47 GLU QB 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0 1 48 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0 1 48 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 50 SER QB 39 no 100.0 100.0 1.019 1.019 0.000 9 1 no 0.017 0 0 1 54 GLY QA 35 no 100.0 100.0 3.258 3.258 0.000 11 4 no 0.010 0 0 1 55 TRP QB 14 no 100.0 100.0 5.014 5.014 0.000 19 6 no 0.010 0 0 1 56 ILE QG 17 no 100.0 100.0 0.551 0.551 0.000 17 4 no 0.008 0 0 1 57 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 58 GLY QA 32 no 100.0 100.0 1.326 1.326 0.000 12 3 no 0.002 0 0 1 60 SER QB 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0 1 61 LEU QB 16 no 100.0 100.0 2.300 2.300 0.000 17 3 no 0.011 0 0 1 61 LEU QD 11 no 100.0 100.0 13.989 13.989 0.000 20 4 no 0.019 0 0 1 64 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0 1 65 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0 1 66 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 GLY QA 6 no 100.0 100.0 3.526 3.526 0.000 23 5 no 0.011 0 0 1 68 LEU QB 9 no 100.0 100.0 3.081 3.081 0.000 22 11 no 0.002 0 0 1 68 LEU QD 1 no 100.0 100.0 33.273 33.273 0.000 33 9 no 0.022 0 0 1 69 LEU QB 58 no 100.0 100.0 2.829 2.829 0.000 6 3 no 0.000 0 0 1 69 LEU QD 4 no 100.0 100.0 36.607 36.607 0.000 29 6 no 0.036 0 0 1 70 PRO QB 20 no 100.0 100.0 5.866 5.866 0.000 16 2 no 0.000 0 0 1 70 PRO QG 21 no 100.0 100.0 3.726 3.726 0.000 16 3 no 0.011 0 0 1 71 GLU QB 23 no 100.0 100.0 4.725 4.725 0.000 16 5 no 0.030 0 0 1 71 GLU QG 45 no 100.0 100.0 4.720 4.720 0.000 8 2 no 0.009 0 0 1 72 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 TYR QB 5 no 100.0 100.0 3.277 3.277 0.000 26 12 no 0.019 0 0 1 74 ILE QG 51 no 100.0 100.0 0.292 0.292 0.000 6 0 no 0.009 0 0 1 76 LYS QB 30 no 100.0 100.0 1.175 1.175 0.000 12 2 no 0.014 0 0 1 76 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 84 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0 1 85 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 2:48:32 PM GMT (wattos1)