NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
549576 | 2lwx | 17685 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lwx save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 71 _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 0.217 _Stereo_assign_list.Total_e_high_states 40.422 _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 22 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0 1 29 ASN QB 19 no 100.0 99.5 0.703 0.707 0.003 11 3 no 0.116 0 0 1 29 ASN QD 5 no 85.0 96.8 0.044 0.045 0.001 18 4 no 0.099 0 0 1 30 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 30 LYS QD 55 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.052 0 0 1 30 LYS QE 45 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.125 0 0 1 30 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 33 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0 1 35 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.084 0 0 1 38 LYS QB 68 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.088 0 0 1 39 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0 1 39 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 41 ASP QB 53 no 95.0 37.7 0.006 0.015 0.009 4 0 no 0.194 0 0 1 42 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 44 GLY QA 58 no 80.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0 1 48 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0 1 48 LYS QD 50 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.066 0 0 1 48 LYS QE 66 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.216 0 0 1 48 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 GLN QE 37 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.165 0 0 1 55 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.038 0 0 1 57 GLY QA 56 no 100.0 100.0 0.022 0.022 0.000 4 3 no 0.000 0 0 1 58 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 58 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 59 ILE QG 27 no 100.0 100.0 0.083 0.083 0.000 8 0 no 0.000 0 0 1 60 VAL QG 3 no 100.0 99.5 5.647 5.677 0.030 23 4 no 0.206 0 0 1 62 SER QB 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 63 LEU QB 24 no 100.0 100.0 2.109 2.109 0.000 10 4 no 0.000 0 0 1 63 LEU QD 2 no 100.0 99.9 3.390 3.395 0.005 24 8 no 0.096 0 0 1 64 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0 1 64 ASN QD 41 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.127 0 0 1 67 GLU QB 14 no 100.0 99.9 2.213 2.216 0.003 12 5 no 0.127 0 0 1 68 LEU QB 6 no 100.0 100.0 2.374 2.375 0.001 17 8 no 0.059 0 0 1 68 LEU QD 1 no 100.0 99.7 13.687 13.725 0.038 29 11 no 0.232 0 0 1 69 VAL QG 23 no 100.0 0.0 0.000 0.013 0.013 10 4 no 0.123 0 0 1 73 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0 1 74 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 LYS QD 60 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.091 0 0 1 74 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 ILE QG 16 no 100.0 100.0 1.978 1.978 0.000 11 0 no 0.076 0 0 1 78 ASN QD 48 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.118 0 0 1 83 LYS QB 15 no 100.0 98.7 1.783 1.807 0.024 11 0 no 0.200 0 0 1 83 LYS QD 22 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.194 0 0 1 85 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 86 LEU QB 12 no 100.0 100.0 2.881 2.882 0.001 12 4 no 0.086 0 0 1 86 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 87 LYS QB 20 no 100.0 96.6 0.057 0.059 0.002 11 9 no 0.059 0 0 1 87 LYS QD 43 no 0.0 0.0 0.000 0.002 0.002 6 4 no 0.059 0 0 1 87 LYS QE 28 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.239 0 0 1 87 LYS QG 17 no 100.0 97.2 0.064 0.065 0.002 11 1 no 0.060 0 0 1 91 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0 1 93 ILE QG 33 no 100.0 100.0 1.798 1.798 0.000 6 0 no 0.015 0 0 1 94 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.035 0 0 1 95 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 98 LYS QD 25 no 100.0 87.0 0.108 0.125 0.016 9 0 no 0.146 0 0 1 98 LYS QE 31 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.098 0 0 1 99 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.001 0 0 1 100 PRO QB 21 no 100.0 99.9 0.700 0.701 0.001 10 0 no 0.072 0 0 1 100 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 103 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 104 LEU QB 18 no 100.0 99.1 0.556 0.561 0.005 11 2 no 0.117 0 0 1 104 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.056 0 0 1 106 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 107 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 108 VAL QG 4 no 0.0 0.0 0.000 0.021 0.021 20 2 no 0.158 0 0 stop_ save_
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