NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
526452 | 2l8a | 17399 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l8a save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 127 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 8 _Stereo_assign_list.Deassign_percentage 6.3 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 13.138 _Stereo_assign_list.Total_e_high_states 138.109 _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 1 MET QG 119 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.141 0 0 1 3 SER QB 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.117 0 0 1 4 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0 1 5 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 6 VAL QG 6 no 100.0 93.9 8.445 8.999 0.553 12 1 yes 1.864 5 5 1 7 GLN QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0 1 7 GLN QG 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0 1 8 TYR QB 40 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.176 0 0 1 8 TYR QD 57 no 75.0 73.9 4.948 6.694 1.746 3 1 yes 3.036 9 10 1 8 TYR QE 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 9 ARG QB 55 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.111 0 0 1 9 ARG QD 54 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.111 0 0 1 9 ARG QG 117 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.171 0 0 1 11 GLY QA 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0 1 12 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 1 16 ASN QB 115 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.358 0 0 1 17 SER QB 114 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0 1 18 ASN QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 GLN QG 38 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.151 0 0 1 20 ILE QG 14 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.122 0 0 1 21 ARG QB 20 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 1 21 ARG QD 111 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.094 0 0 1 21 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 22 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 23 GLN QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 GLN QG 37 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.123 0 0 1 24 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 LEU QD 11 no 100.0 100.0 7.752 7.752 0.000 9 0 no 0.000 0 0 1 25 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LYS QD 105 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.294 0 0 1 28 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 29 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.047 0 0 1 34 VAL QG 4 no 100.0 100.0 2.972 2.972 0.000 14 6 no 0.000 0 0 1 35 ASP QB 104 no 0.0 0.0 0.000 0.038 0.038 2 0 no 0.310 0 0 1 36 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 LEU QD 3 no 100.0 81.3 15.097 18.571 3.474 17 5 yes 2.471 19 26 1 37 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 37 LYS QG 36 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.244 0 0 1 38 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 VAL QG 2 no 100.0 82.9 13.293 16.030 2.737 18 5 yes 2.201 21 25 1 43 TYR QB 101 no 100.0 0.0 0.000 0.033 0.033 2 0 no 0.724 0 1 1 43 TYR QD 100 no 90.0 75.9 1.669 2.198 0.529 2 0 yes 2.813 2 3 1 44 TRP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 45 TYR QD 126 no 15.0 40.0 0.012 0.031 0.018 1 0 no 0.607 0 1 1 46 LYS QB 12 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.215 0 0 1 46 LYS QD 51 no 100.0 0.0 0.000 0.008 0.008 4 4 no 0.215 0 0 1 46 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0 1 52 GLN QG 97 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.063 0 0 1 54 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 PHE QD 95 no 90.0 92.7 1.012 1.091 0.080 2 0 yes 1.201 1 1 1 54 PHE QE 58 no 65.0 100.0 4.687 4.687 0.001 3 2 no 0.103 0 0 1 55 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0 1 58 TYR QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 GLN QB 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0 1 61 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 ASN QB 91 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.052 0 0 1 66 VAL QG 1 no 100.0 100.0 23.285 23.285 0.000 30 7 no 0.000 0 0 1 69 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 PHE QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0 1 70 PHE QD 125 no 60.0 60.6 0.252 0.416 0.164 1 0 no 0.853 0 6 1 71 VAL QG 16 no 100.0 100.0 1.608 1.608 0.000 7 0 no 0.000 0 0 1 73 LEU QD 124 no 80.0 100.0 0.160 0.160 0.000 1 0 no 0.000 0 0 1 74 HIS QB 89 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0 1 75 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 LYS QB 87 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.697 0 1 1 77 LYS QG 32 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.103 0 0 1 78 GLN QB 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0 1 78 GLN QG 31 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.218 0 0 1 84 LEU QD 85 no 100.0 93.2 1.305 1.399 0.094 2 0 no 0.841 0 3 1 86 LEU QD 17 no 100.0 100.0 12.652 12.652 0.000 7 2 no 0.055 0 0 1 87 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 88 PHE QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0 1 88 PHE QD 45 no 65.0 52.7 3.196 6.060 2.864 4 3 yes 2.254 39 39 1 88 PHE QE 121 no 65.0 55.6 0.770 1.385 0.615 2 2 yes 1.213 4 23 1 89 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 89 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 89 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 90 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 93 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 93 LEU QD 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 98 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0 1 100 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 101 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 103 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 103 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.094 0 0 1 104 LEU QD 5 no 100.0 100.0 2.835 2.835 0.000 12 0 no 0.000 0 0 1 105 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0 1 105 ARG QG 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0 1 106 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.021 0 0 1 106 LEU QD 8 no 100.0 100.0 11.431 11.431 0.000 10 4 no 0.000 0 0 1 107 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 109 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0 1 111 TRP QB 77 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.225 0 0 1 112 SER QB 24 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0 1 114 TYR QB 76 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.133 0 0 1 116 GLN QB 23 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.182 0 0 1 117 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0 1 119 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 121 SER QB 74 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.118 0 0 1 122 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0 1 123 PHE QB 72 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.239 0 0 1 124 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 125 SER QB 70 no 0.0 0.0 0.000 0.011 0.011 2 0 no 0.352 0 0 1 129 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0 1 132 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 132 LYS QG 67 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.125 0 0 1 133 LYS QB 49 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.237 0 0 1 133 LYS QD 48 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.237 0 0 1 134 ILE QG 66 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.196 0 0 1 136 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 136 LEU QD 7 no 100.0 100.0 5.402 5.403 0.001 10 2 no 0.061 0 0 1 137 TYR QB 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.099 0 0 1 138 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 139 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 140 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 141 LYS QB 47 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.123 0 0 1 141 LYS QE 15 no 100.0 0.0 0.000 0.002 0.002 8 8 no 0.123 0 0 1 141 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.025 0 0 1 142 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 142 LEU QD 10 no 100.0 100.0 2.188 2.188 0.000 9 0 no 0.000 0 0 1 145 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 148 PRO QB 60 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0 1 149 ASN QB 59 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.161 0 0 stop_ save_
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