NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
522253 | 2lbb | 17553 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lbb save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 101 _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 10 _Stereo_assign_list.Total_e_low_states 0.121 _Stereo_assign_list.Total_e_high_states 234.569 _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 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 12 ASP QB 100 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.129 0 0 1 13 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 PHE QB 7 no 100.0 100.0 7.503 7.503 0.000 19 6 no 0.025 0 0 1 15 ASP QB 30 no 100.0 100.0 3.218 3.218 0.000 12 0 no 0.006 0 0 1 18 VAL QG 9 no 100.0 0.0 0.000 0.002 0.002 18 0 no 0.136 0 0 1 19 LYS QG 51 no 0.0 0.0 0.000 0.005 0.005 10 4 no 0.165 0 0 1 20 TYR QB 12 no 100.0 100.0 3.781 3.781 0.001 18 4 no 0.042 0 0 1 21 VAL QG 2 no 100.0 100.0 23.274 23.283 0.009 43 7 no 0.084 0 0 1 22 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 ASN QD 57 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.162 0 0 1 27 MET QB 61 no 100.0 100.0 6.446 6.446 0.000 7 1 no 0.030 0 0 1 27 MET QG 18 no 100.0 99.9 0.764 0.765 0.001 16 3 no 0.047 0 0 1 30 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0 1 33 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0 1 34 LYS QB 81 no 100.0 100.0 1.895 1.895 0.000 4 0 no 0.000 0 0 1 34 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 34 LYS QG 29 no 100.0 100.0 3.433 3.433 0.000 12 0 no 0.035 0 0 1 35 LEU QB 47 no 100.0 99.7 0.744 0.746 0.002 10 3 no 0.100 0 0 1 35 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.015 0 0 1 36 CYS QB 14 no 100.0 100.0 2.144 2.144 0.000 17 3 no 0.023 0 0 1 37 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 38 TYR QB 74 no 100.0 100.0 2.603 2.603 0.000 5 1 no 0.000 0 0 1 39 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0 1 39 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0 1 39 LYS QG 13 no 100.0 100.0 3.220 3.220 0.000 17 3 no 0.017 0 0 1 40 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 41 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 LYS QB 19 no 100.0 100.0 4.889 4.889 0.000 15 0 no 0.025 0 0 1 42 LYS QD 60 no 100.0 100.0 0.719 0.719 0.000 7 0 no 0.025 0 0 1 42 LYS QG 35 no 100.0 100.0 2.791 2.791 0.000 11 0 no 0.000 0 0 1 43 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.011 0 0 1 43 GLN QG 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0 1 46 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.014 0 0 1 47 GLY QA 87 no 100.0 100.0 0.680 0.680 0.000 3 0 no 0.000 0 0 1 48 ASP QB 34 no 100.0 100.0 1.062 1.062 0.000 11 0 no 0.004 0 0 1 49 CYS QB 43 no 100.0 100.0 1.241 1.241 0.000 10 1 no 0.000 0 0 1 50 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0 1 51 LYS QB 38 no 100.0 100.0 1.892 1.892 0.000 11 3 no 0.004 0 0 1 51 LYS QG 70 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.047 0 0 1 52 PRO QD 26 no 100.0 99.3 1.131 1.139 0.008 14 5 no 0.093 0 0 1 53 LYS QB 21 no 100.0 100.0 2.238 2.238 0.000 15 4 no 0.008 0 0 1 53 LYS QG 52 no 100.0 99.9 0.723 0.724 0.001 10 5 no 0.054 0 0 1 54 PRO QB 85 no 100.0 100.0 1.702 1.702 0.000 4 2 no 0.000 0 0 1 54 PRO QD 3 no 100.0 100.0 2.198 2.198 0.000 23 10 no 0.000 0 0 1 54 PRO QG 22 no 100.0 100.0 0.769 0.769 0.000 15 5 no 0.009 0 0 1 55 GLY QA 56 no 100.0 100.0 4.259 4.261 0.002 8 3 no 0.081 0 0 1 56 MET QB 62 no 100.0 100.0 0.772 0.772 0.000 7 2 no 0.008 0 0 1 57 LEU QB 75 no 100.0 100.0 1.845 1.845 0.000 5 2 no 0.023 0 0 1 57 LEU QD 49 no 100.0 100.0 2.789 2.789 0.000 10 4 no 0.047 0 0 1 58 GLN QB 32 no 100.0 100.0 7.217 7.219 0.003 12 7 no 0.090 0 0 1 58 GLN QE 48 no 100.0 99.0 1.728 1.745 0.017 10 4 no 0.224 0 0 1 58 GLN QG 73 no 100.0 99.9 3.599 3.604 0.005 5 1 no 0.101 0 0 1 59 LEU QB 11 no 100.0 99.8 2.953 2.958 0.005 18 4 no 0.138 0 0 1 59 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.022 0 0 1 60 GLN QE 46 no 100.0 99.9 1.248 1.249 0.001 10 3 no 0.080 0 0 1 61 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 62 LYS QB 36 no 100.0 100.0 2.271 2.271 0.000 11 2 no 0.023 0 0 1 62 LYS QD 37 no 100.0 100.0 6.610 6.610 0.000 11 3 no 0.060 0 0 1 62 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 TYR QB 20 no 100.0 100.0 1.265 1.265 0.000 15 3 no 0.036 0 0 1 64 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 65 TRP QB 8 no 100.0 100.0 2.213 2.213 0.000 19 8 no 0.037 0 0 1 66 GLU QB 23 no 100.0 100.0 3.001 3.001 0.001 14 0 no 0.053 0 0 1 66 GLU QG 17 no 100.0 100.0 2.711 2.711 0.000 16 3 no 0.026 0 0 1 68 TRP QB 33 no 100.0 100.0 4.389 4.389 0.000 11 0 no 0.007 0 0 1 69 ASN QB 16 no 100.0 100.0 2.610 2.610 0.000 16 2 no 0.018 0 0 1 69 ASN QD 45 no 100.0 100.0 1.412 1.412 0.000 10 3 no 0.018 0 0 1 72 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 72 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.018 0 0 1 72 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0 1 74 MET QB 27 no 100.0 99.8 3.732 3.738 0.006 13 0 no 0.106 0 0 1 74 MET QG 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.022 0 0 1 75 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 77 GLU QB 59 no 100.0 100.0 1.521 1.521 0.000 7 0 no 0.002 0 0 1 77 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.041 0 0 1 80 LYS QB 10 no 100.0 100.0 4.064 4.064 0.000 18 4 no 0.010 0 0 1 80 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 80 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.002 0 0 1 81 GLU QB 67 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.345 0 0 1 83 TYR QB 53 no 100.0 100.0 2.660 2.660 0.000 9 1 no 0.024 0 0 1 85 LYS QB 66 no 100.0 100.0 9.302 9.302 0.000 6 0 no 0.024 0 0 1 85 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0 1 86 LEU QB 4 no 100.0 100.0 1.551 1.551 0.000 21 5 no 0.052 0 0 1 86 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.028 0 0 1 87 LEU QB 5 no 100.0 100.0 5.633 5.633 0.000 21 7 no 0.010 0 0 1 87 LEU QD 1 no 100.0 100.0 59.253 59.257 0.004 65 16 no 0.063 0 0 1 88 ASP QB 31 no 100.0 100.0 2.762 2.762 0.000 12 1 no 0.016 0 0 1 90 LEU QB 64 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0 1 90 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0 1 92 PRO QB 55 no 100.0 99.9 1.204 1.205 0.001 8 0 no 0.034 0 0 1 92 PRO QD 42 no 100.0 100.0 1.161 1.161 0.000 10 1 no 0.000 0 0 1 93 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 94 TRP QB 15 no 100.0 99.7 7.381 7.400 0.019 17 5 no 0.139 0 0 1 95 ARG QB 54 no 100.0 100.0 0.273 0.273 0.000 9 2 no 0.000 0 0 1 95 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 95 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 96 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 stop_ save_
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