NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
431950 | 2jra | 15324 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jra save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 106 _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 0.085 _Stereo_assign_list.Total_e_high_states 70.348 _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 7 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 PRO QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 23 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0 1 25 VAL QG 4 no 100.0 99.5 3.092 3.107 0.015 29 5 no 0.164 0 0 1 26 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 27 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 28 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 ASN QB 34 no 100.0 100.0 0.262 0.262 0.000 11 1 no 0.000 0 0 1 30 ASN QD 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 31 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 31 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 33 ASP QB 32 no 5.0 90.4 0.001 0.002 0.000 12 2 no 0.038 0 0 1 34 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.040 0 0 1 36 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.010 0 0 1 37 LEU QB 18 no 100.0 99.9 1.756 1.757 0.001 17 6 no 0.068 0 0 1 37 LEU QD 6 no 100.0 100.0 3.938 3.939 0.001 24 5 no 0.122 0 0 1 38 PHE QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 VAL QG 42 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0 1 41 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 ILE QG 36 no 100.0 100.0 1.098 1.099 0.001 11 2 no 0.068 0 0 1 45 VAL QG 2 no 100.0 100.0 16.045 16.046 0.001 45 13 no 0.094 0 0 1 46 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 48 HIS QB 21 no 100.0 98.9 0.706 0.714 0.008 15 0 no 0.154 0 0 1 49 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0 1 50 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 52 ARG QB 44 no 100.0 100.0 0.268 0.268 0.000 8 2 no 0.000 0 0 1 54 ARG QB 12 no 100.0 98.2 0.125 0.127 0.002 18 4 no 0.130 0 0 1 54 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 55 LEU QB 17 no 100.0 99.9 0.938 0.940 0.001 17 5 no 0.138 0 0 1 55 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.031 0 0 1 56 ARG QB 8 no 100.0 100.0 1.189 1.189 0.000 21 2 no 0.011 0 0 1 57 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.035 0 0 1 60 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 61 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 62 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.030 0 0 1 62 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 62 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 LEU QB 24 no 100.0 100.0 1.949 1.949 0.000 14 3 no 0.025 0 0 1 63 LEU QD 3 no 100.0 100.0 7.654 7.657 0.002 38 14 no 0.138 0 0 1 64 ILE QG 15 no 95.0 99.2 0.176 0.177 0.001 17 2 no 0.149 0 0 1 65 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 65 LEU QD 10 no 100.0 0.0 0.000 0.003 0.003 20 8 no 0.154 0 0 1 67 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 LYS QD 92 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.190 0 0 2 7 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 8 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 12 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 23 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.097 0 0 2 25 VAL QG 5 no 100.0 99.5 3.153 3.169 0.015 28 4 no 0.186 0 0 2 26 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0 2 27 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 28 VAL QG 19 no 100.0 100.0 3.509 3.510 0.001 16 0 no 0.069 0 0 2 30 ASN QB 33 no 100.0 100.0 0.272 0.272 0.000 11 1 no 0.000 0 0 2 30 ASN QD 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 2 31 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 31 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 32 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 33 ASP QB 30 no 95.0 7.5 0.000 0.000 0.000 12 2 no 0.022 0 0 2 34 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 35 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 35 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 36 GLU QB 37 no 95.0 99.9 0.086 0.087 0.000 10 2 no 0.044 0 0 2 36 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 2 37 LEU QB 13 no 100.0 99.9 1.766 1.767 0.002 18 6 no 0.072 0 0 2 37 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 2 38 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 40 VAL QG 41 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.086 0 0 2 41 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 42 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 44 ILE QG 35 no 100.0 99.9 1.103 1.104 0.001 11 2 no 0.069 0 0 2 45 VAL QG 1 no 100.0 100.0 15.505 15.505 0.001 45 13 no 0.062 0 0 2 46 ILE QG 28 no 45.0 100.0 0.012 0.012 0.000 12 0 no 0.000 0 0 2 48 HIS QB 22 no 100.0 98.9 0.710 0.718 0.008 15 2 no 0.152 0 0 2 49 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0 2 50 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 51 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 52 ARG QB 43 no 95.0 100.0 0.253 0.253 0.000 8 2 no 0.000 0 0 2 54 ARG QB 11 no 100.0 99.4 0.150 0.151 0.001 18 4 no 0.062 0 0 2 54 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 2 55 LEU QB 16 no 100.0 100.0 0.885 0.885 0.000 17 4 no 0.049 0 0 2 55 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 2 56 ARG QB 7 no 100.0 100.0 1.156 1.156 0.000 21 2 no 0.000 0 0 2 57 LEU QB 27 no 95.0 100.0 0.182 0.182 0.000 13 3 no 0.000 0 0 2 57 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.050 0 0 2 60 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 61 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 2 61 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 2 62 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0 2 62 LYS QD 38 no 100.0 0.0 0.000 0.010 0.010 10 4 no 0.450 0 0 2 62 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 63 LEU QB 23 no 100.0 100.0 2.124 2.125 0.000 14 3 no 0.051 0 0 2 63 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.048 0 0 2 64 ILE QG 14 no 100.0 99.5 0.198 0.199 0.001 17 2 no 0.104 0 0 2 65 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 2 65 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.068 0 0 2 67 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 67 LYS QD 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.151 0 0 stop_ save_
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