NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
414082 | 2cqu | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2cqu save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 125 _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 0.014 _Stereo_assign_list.Total_e_high_states 371.291 _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 10 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 MET QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0 1 16 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 GLN QB 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 17 GLN QE 76 no 100.0 100.0 0.709 0.709 0.000 9 2 no 0.007 0 0 1 17 GLN QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.092 0 0 1 19 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.007 0 0 1 20 PHE QB 59 no 100.0 100.0 0.572 0.572 0.000 12 4 no 0.011 0 0 1 21 GLU QB 81 no 100.0 100.0 2.955 2.955 0.000 8 0 no 0.000 0 0 1 21 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 22 ASN QB 43 no 100.0 100.0 2.261 2.261 0.000 14 2 no 0.001 0 0 1 22 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 23 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 24 MET QB 69 no 100.0 100.0 0.834 0.834 0.000 10 0 no 0.000 0 0 1 24 MET QG 21 no 100.0 100.0 1.835 1.835 0.000 18 0 no 0.003 0 0 1 25 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 25 ASN QD 52 no 100.0 100.0 2.059 2.060 0.000 13 6 no 0.021 0 0 1 26 GLN QB 50 no 100.0 100.0 0.881 0.881 0.000 13 5 no 0.000 0 0 1 26 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 26 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 27 VAL QG 10 no 100.0 100.0 26.143 26.143 0.000 28 8 no 0.015 0 0 1 28 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 29 LEU QD 30 no 100.0 100.0 2.677 2.677 0.000 16 2 no 0.020 0 0 1 30 LEU QB 66 no 100.0 100.0 3.177 3.177 0.000 11 4 no 0.002 0 0 1 30 LEU QD 28 no 100.0 100.0 2.310 2.310 0.000 17 7 no 0.015 0 0 1 31 LYS QG 107 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.169 0 0 1 32 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 34 PRO QB 63 no 100.0 100.0 3.241 3.241 0.000 12 7 no 0.006 0 0 1 34 PRO QD 32 no 100.0 100.0 2.918 2.918 0.000 16 6 no 0.020 0 0 1 36 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0 1 37 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.064 0 0 1 37 GLU QG 95 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.206 0 0 1 38 VAL QG 6 no 100.0 100.0 15.960 15.960 0.000 35 13 no 0.029 0 0 1 39 LYS QB 51 no 100.0 100.0 2.254 2.254 0.000 13 6 no 0.029 0 0 1 39 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0 1 39 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 LEU QB 47 no 100.0 100.0 1.494 1.494 0.000 14 5 no 0.006 0 0 1 40 LEU QD 3 no 100.0 100.0 28.361 28.362 0.000 41 10 no 0.028 0 0 1 41 LYS QB 57 no 100.0 100.0 4.284 4.284 0.000 12 2 no 0.003 0 0 1 41 LYS QG 25 no 100.0 100.0 1.332 1.332 0.000 18 5 no 0.000 0 0 1 42 LEU QB 48 no 100.0 100.0 1.480 1.480 0.000 14 6 no 0.002 0 0 1 42 LEU QD 2 no 100.0 100.0 18.883 18.884 0.000 47 23 no 0.027 0 0 1 43 TYR QB 38 no 100.0 100.0 8.124 8.124 0.000 15 3 no 0.005 0 0 1 45 LEU QB 9 no 100.0 100.0 4.623 4.623 0.000 29 9 no 0.000 0 0 1 45 LEU QD 4 no 100.0 100.0 44.772 44.772 0.000 41 18 no 0.013 0 0 1 47 LYS QB 19 no 100.0 100.0 4.772 4.772 0.000 20 4 no 0.006 0 0 1 47 LYS QD 36 no 100.0 100.0 2.767 2.767 0.000 15 0 no 0.001 0 0 1 47 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0 1 47 LYS QG 35 no 100.0 100.0 1.397 1.397 0.000 15 0 no 0.000 0 0 1 48 GLN QB 18 no 100.0 100.0 1.685 1.685 0.000 20 1 no 0.000 0 0 1 48 GLN QE 15 no 100.0 100.0 1.085 1.085 0.000 22 10 no 0.000 0 0 1 48 GLN QG 12 no 100.0 100.0 2.607 2.607 0.000 26 7 no 0.007 0 0 1 51 GLU QB 23 no 100.0 100.0 3.691 3.691 0.000 18 3 no 0.009 0 0 1 52 GLY QA 53 no 100.0 100.0 0.728 0.728 0.000 13 9 no 0.018 0 0 1 53 PRO QB 77 no 100.0 100.0 1.183 1.183 0.000 9 3 no 0.042 0 0 1 53 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 53 PRO QG 101 no 100.0 100.0 1.336 1.336 0.000 5 3 no 0.000 0 0 1 54 CYS QB 37 no 100.0 100.0 1.089 1.089 0.000 15 2 no 0.008 0 0 1 55 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 ASN QD 123 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.009 0 0 1 56 MET QB 44 no 100.0 100.0 3.066 3.066 0.000 14 3 no 0.009 0 0 1 56 MET QG 16 no 100.0 100.0 2.245 2.245 0.000 21 3 no 0.003 0 0 1 57 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 PRO QD 62 no 100.0 100.0 1.507 1.507 0.000 12 6 no 0.000 0 0 1 58 LYS QB 27 no 100.0 100.0 0.797 0.797 0.000 17 3 no 0.015 0 0 1 58 LYS QG 31 no 100.0 100.0 1.835 1.835 0.000 16 4 no 0.045 0 0 1 59 PRO QB 26 no 100.0 100.0 2.912 2.912 0.000 18 8 no 0.015 0 0 1 59 PRO QD 11 no 100.0 100.0 0.511 0.511 0.000 27 14 no 0.048 0 0 1 59 PRO QG 24 no 100.0 100.0 1.594 1.594 0.000 18 4 no 0.000 0 0 1 60 GLY QA 65 no 100.0 100.0 0.594 0.594 0.000 11 4 no 0.008 0 0 1 61 VAL QG 14 no 100.0 100.0 11.394 11.394 0.000 22 5 no 0.002 0 0 1 62 PHE QB 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 63 ASP QB 17 no 100.0 100.0 3.524 3.524 0.000 21 6 no 0.002 0 0 1 64 LEU QB 85 no 100.0 100.0 0.187 0.187 0.000 8 4 no 0.000 0 0 1 64 LEU QD 45 no 100.0 100.0 14.076 14.076 0.000 14 4 no 0.000 0 0 1 65 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 66 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 67 LYS QB 64 no 100.0 100.0 5.284 5.284 0.000 11 3 no 0.020 0 0 1 67 LYS QD 34 no 100.0 100.0 1.827 1.827 0.000 16 10 no 0.002 0 0 1 69 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.001 0 0 1 69 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0 1 70 TRP QB 13 no 100.0 100.0 0.405 0.405 0.000 23 9 no 0.006 0 0 1 71 ASP QB 54 no 100.0 100.0 4.776 4.776 0.000 12 0 no 0.002 0 0 1 73 TRP QB 22 no 100.0 100.0 1.355 1.355 0.000 18 1 no 0.011 0 0 1 74 ASN QB 40 no 100.0 100.0 2.807 2.807 0.000 15 4 no 0.004 0 0 1 74 ASN QD 56 no 100.0 100.0 1.537 1.537 0.000 12 2 no 0.001 0 0 1 76 LEU QB 46 no 100.0 100.0 2.412 2.412 0.000 14 5 no 0.009 0 0 1 76 LEU QD 71 no 100.0 100.0 15.119 15.119 0.000 10 2 no 0.005 0 0 1 77 GLY QA 113 no 100.0 100.0 0.319 0.319 0.000 2 0 no 0.004 0 0 1 79 LEU QB 20 no 100.0 100.0 1.530 1.530 0.000 20 15 no 0.000 0 0 1 79 LEU QD 5 no 100.0 100.0 8.007 8.007 0.000 36 19 no 0.012 0 0 1 80 PRO QB 79 no 100.0 100.0 2.749 2.749 0.000 8 0 no 0.023 0 0 1 80 PRO QD 58 no 100.0 100.0 2.370 2.370 0.000 12 4 no 0.000 0 0 1 80 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 81 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 81 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0 1 82 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 85 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0 1 85 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0 1 86 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0 1 86 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 86 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0 1 87 ASN QB 39 no 100.0 100.0 5.461 5.461 0.000 15 4 no 0.000 0 0 1 87 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.038 0 0 1 88 TYR QB 29 no 100.0 100.0 4.961 4.961 0.000 17 8 no 0.007 0 0 1 89 VAL QG 1 no 100.0 100.0 22.508 22.508 0.000 48 11 no 0.014 0 0 1 90 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 91 LEU QB 41 no 100.0 100.0 0.466 0.466 0.000 15 7 no 0.006 0 0 1 91 LEU QD 8 no 100.0 100.0 7.128 7.128 0.000 30 11 no 0.002 0 0 1 92 VAL QG 7 no 100.0 100.0 12.083 12.083 0.000 33 9 no 0.005 0 0 1 93 SER QB 88 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.197 0 0 1 95 LEU QB 82 no 100.0 100.0 0.633 0.633 0.000 8 2 no 0.000 0 0 1 95 LEU QD 33 no 100.0 100.0 11.460 11.460 0.000 16 7 no 0.007 0 0 1 96 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0 1 99 LEU QB 78 no 100.0 100.0 1.704 1.704 0.000 9 5 no 0.006 0 0 1 99 LEU QD 49 no 100.0 100.0 3.652 3.652 0.000 14 7 no 0.000 0 0 1 100 GLU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 105 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 106 GLU QB 111 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.147 0 0 1 107 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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