NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
398301 | 1th5 | 6247 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1th5 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 90 _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 0.009 _Stereo_assign_list.Total_e_high_states 55.394 _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 2 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.009 0 0 1 2 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 3 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0 1 4 LEU QB 12 no 100.0 100.0 0.684 0.684 0.000 13 4 no 0.025 0 0 1 4 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.033 0 0 1 5 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 6 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 6 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 7 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 7 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 8 ASN QB 4 no 100.0 100.0 0.658 0.658 0.000 19 2 no 0.009 0 0 1 8 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.009 0 0 1 9 VAL QG 5 no 0.0 0.0 0.000 0.002 0.002 18 0 no 0.067 0 0 1 10 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 12 VAL QG 1 no 100.0 100.0 10.266 10.268 0.001 44 12 no 0.095 0 0 1 13 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 13 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 14 ASN QB 23 no 100.0 100.0 1.844 1.844 0.000 11 2 no 0.010 0 0 1 14 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0 1 17 ARG QB 19 no 100.0 100.0 1.664 1.664 0.000 12 4 no 0.000 0 0 1 17 ARG QG 11 no 100.0 100.0 2.898 2.898 0.000 14 6 no 0.020 0 0 1 18 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 PRO QD 18 no 100.0 100.0 0.850 0.850 0.000 12 4 no 0.000 0 0 1 18 PRO QG 39 no 100.0 100.0 1.670 1.670 0.000 8 2 no 0.009 0 0 1 19 TYR QB 43 no 100.0 100.0 0.394 0.394 0.000 7 0 no 0.026 0 0 1 20 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 20 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.019 0 0 1 25 GLY QA 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.123 0 0 1 26 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0 1 27 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 28 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.063 0 0 1 29 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 1 31 LEU QB 13 no 100.0 100.0 0.572 0.572 0.000 13 9 no 0.005 0 0 1 31 LEU QD 2 no 100.0 100.0 14.547 14.547 0.000 36 15 no 0.010 0 0 1 32 MET QB 38 no 100.0 100.0 0.408 0.408 0.000 8 2 no 0.004 0 0 1 33 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0 1 34 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 34 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 PRO QB 90 no 100.0 100.0 0.927 0.927 0.000 1 0 no 0.019 0 0 1 36 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 PRO QG 81 no 100.0 100.0 1.521 1.521 0.000 2 0 no 0.000 0 0 1 37 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.044 0 0 1 39 LYS QB 7 no 100.0 100.0 0.669 0.669 0.000 16 4 no 0.005 0 0 1 39 LYS QG 14 no 100.0 100.0 0.457 0.457 0.000 12 2 no 0.002 0 0 1 40 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.007 0 0 1 41 ARG QB 9 no 100.0 100.0 2.789 2.789 0.000 15 4 no 0.002 0 0 1 41 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.007 0 0 1 41 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 42 LEU QB 21 no 100.0 100.0 0.707 0.707 0.000 12 6 no 0.013 0 0 1 42 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.011 0 0 1 48 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0 1 49 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0 1 53 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 53 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0 1 56 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 58 LYS QB 22 no 100.0 100.0 2.542 2.542 0.000 11 2 no 0.027 0 0 1 58 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 59 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0 1 59 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 LYS QE 72 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0 1 60 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.007 0 0 1 60 LEU QD 10 no 100.0 0.0 0.000 0.002 0.002 14 6 no 0.095 0 0 1 61 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 ARG QG 57 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.121 0 0 1 62 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 62 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 63 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0 1 63 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0 1 64 ILE QG 37 no 100.0 100.0 2.014 2.014 0.000 8 2 no 0.022 0 0 1 65 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 68 GLN QB 44 no 100.0 100.0 1.388 1.388 0.000 7 2 no 0.041 0 0 1 68 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0 1 69 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0 1 70 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.035 0 0 1 71 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 72 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 72 LEU QD 3 no 100.0 100.0 4.402 4.402 0.000 24 6 no 0.012 0 0 1 73 LEU QB 34 no 100.0 100.0 1.516 1.516 0.000 8 2 no 0.000 0 0 1 73 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 74 SER QB 73 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. Saturday, May 18, 2024 6:08:54 PM GMT (wattos1)