NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
370111 | 1blj | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1blj save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 72 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 1.4 _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 0.827 _Stereo_assign_list.Total_e_high_states 184.942 _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 11 VAL QG 57 no 85.0 99.8 1.302 1.305 0.003 3 0 no 0.165 0 0 1 12 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 LYS QB 49 no 100.0 99.8 0.623 0.624 0.001 5 0 no 0.078 0 0 1 14 TRP QB 48 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 16 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 SER QB 47 no 100.0 99.4 0.024 0.024 0.000 5 0 no 0.042 0 0 1 21 ARG QB 46 no 65.0 100.0 0.180 0.180 0.000 5 0 no 0.021 0 0 1 23 ASP QB 15 no 100.0 92.8 0.147 0.158 0.011 14 0 no 0.135 0 0 1 25 GLU QB 30 no 100.0 100.0 0.441 0.441 0.000 9 2 no 0.031 0 0 1 27 GLN QB 45 no 100.0 100.0 1.568 1.568 0.000 5 0 no 0.030 0 0 1 28 LEU QB 24 no 100.0 99.0 1.036 1.047 0.011 11 5 no 0.157 0 0 1 28 LEU QD 2 no 100.0 99.9 28.743 28.781 0.038 30 14 no 0.742 0 1 1 29 LEU QB 19 no 100.0 100.0 0.790 0.790 0.000 12 4 no 0.000 0 0 1 29 LEU QD 14 no 100.0 100.0 16.126 16.133 0.008 15 7 no 0.090 0 0 1 32 MET QB 26 no 85.0 67.1 0.007 0.010 0.003 10 0 no 0.106 0 0 1 33 ASN QB 42 no 10.0 99.6 0.000 0.000 0.000 6 0 no 0.004 0 0 1 34 LYS QB 33 no 100.0 99.8 0.530 0.531 0.001 8 0 no 0.146 0 0 1 36 GLY QA 34 no 100.0 100.0 0.652 0.652 0.000 8 2 no 0.042 0 0 1 38 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 39 LEU QB 54 no 90.0 99.5 1.098 1.104 0.005 4 2 no 0.174 0 0 1 39 LEU QD 7 no 100.0 99.1 8.155 8.229 0.074 23 4 no 0.342 0 0 1 40 ILE QG 72 yes 100.0 100.0 0.197 0.197 0.000 1 1 no 0.000 0 0 1 41 ARG QB 41 no 95.0 50.9 0.002 0.004 0.002 6 0 no 0.167 0 0 1 42 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 43 SER QB 28 no 100.0 98.4 0.427 0.433 0.007 9 0 no 0.131 0 0 1 46 ASN QB 22 no 95.0 85.1 0.115 0.135 0.020 11 0 no 0.242 0 0 1 48 GLY QA 56 no 100.0 98.5 0.045 0.046 0.001 3 0 no 0.065 0 0 1 50 PHE QB 10 no 100.0 99.5 1.807 1.816 0.009 17 0 no 0.107 0 0 1 51 SER QB 51 no 100.0 100.0 0.025 0.025 0.000 4 0 no 0.000 0 0 1 52 LEU QB 20 no 100.0 100.0 1.059 1.059 0.000 12 5 no 0.012 0 0 1 52 LEU QD 4 no 100.0 98.9 19.700 19.912 0.212 28 15 no 0.155 0 0 1 53 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 54 VAL QG 9 no 100.0 99.9 19.681 19.706 0.025 23 8 no 0.171 0 0 1 55 LYS QB 38 no 100.0 99.8 1.000 1.002 0.002 7 2 no 0.118 0 0 1 60 GLN QB 40 no 100.0 99.5 0.239 0.240 0.001 6 0 no 0.055 0 0 1 61 GLY QA 63 no 45.0 100.0 0.032 0.032 0.000 2 0 no 0.000 0 0 1 62 GLU QB 67 no 100.0 99.9 1.995 1.997 0.003 2 2 no 0.086 0 0 1 64 VAL QG 6 no 100.0 95.2 0.778 0.817 0.039 25 4 no 0.174 0 0 1 65 LYS QB 25 no 100.0 99.5 0.102 0.102 0.000 10 0 no 0.075 0 0 1 66 HIS QB 44 no 85.0 97.5 0.087 0.090 0.002 5 0 no 0.080 0 0 1 67 TYR QB 23 no 10.0 87.5 0.002 0.003 0.000 11 1 no 0.059 0 0 1 70 ARG QB 16 no 100.0 99.1 0.228 0.230 0.002 13 0 no 0.073 0 0 1 71 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 72 LEU QB 62 no 95.0 82.4 0.038 0.047 0.008 2 0 no 0.132 0 0 1 72 LEU QD 12 no 100.0 99.9 22.215 22.231 0.017 15 2 no 0.139 0 0 1 75 GLY QA 61 no 100.0 98.6 0.183 0.186 0.003 2 0 no 0.120 0 0 1 76 GLY QA 53 no 100.0 86.8 0.058 0.067 0.009 4 2 no 0.139 0 0 1 77 TYR QB 17 no 100.0 98.9 0.320 0.324 0.003 13 4 no 0.094 0 0 1 78 TYR QB 37 no 100.0 100.0 0.001 0.001 0.000 7 0 no 0.054 0 0 1 81 PRO QB 60 no 100.0 99.7 1.092 1.095 0.003 2 0 no 0.072 0 0 1 85 PHE QB 65 no 35.0 100.0 0.013 0.013 0.000 2 1 no 0.000 0 0 1 88 LEU QB 13 no 70.0 82.0 0.002 0.002 0.000 15 5 no 0.108 0 0 1 88 LEU QD 3 no 100.0 97.7 3.213 3.289 0.076 29 10 no 0.310 0 0 1 89 GLN QB 32 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.006 0 0 1 89 GLN QG 55 no 75.0 90.3 0.138 0.152 0.015 3 0 no 0.223 0 0 1 91 LEU QB 31 no 20.0 100.0 0.001 0.001 0.000 9 4 no 0.000 0 0 1 91 LEU QD 1 no 100.0 99.8 30.090 30.146 0.056 36 14 no 0.239 0 0 1 92 VAL QG 8 no 85.0 35.5 0.030 0.084 0.054 23 5 no 0.215 0 0 1 94 HIS QB 39 no 10.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 95 TYR QB 29 no 5.0 100.0 0.012 0.012 0.000 9 1 no 0.005 0 0 1 99 GLY QA 36 no 30.0 99.8 0.109 0.110 0.000 7 0 no 0.039 0 0 1 100 ASP QB 21 no 100.0 99.3 0.190 0.192 0.001 11 0 no 0.104 0 0 1 101 GLY QA 59 no 40.0 88.5 0.000 0.000 0.000 2 0 no 0.024 0 0 1 102 LEU QB 18 no 95.0 2.8 0.000 0.000 0.000 12 4 no 0.034 0 0 1 102 LEU QD 5 no 100.0 99.9 6.310 6.316 0.006 27 10 no 0.116 0 0 1 103 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 104 GLN QB 43 no 90.0 100.0 0.319 0.320 0.000 6 1 no 0.029 0 0 1 106 LEU QB 35 no 45.0 100.0 0.010 0.010 0.000 7 0 no 0.000 0 0 1 106 LEU QD 11 no 100.0 99.5 10.423 10.476 0.052 16 11 no 0.262 0 0 1 108 LEU QB 27 no 100.0 95.7 0.315 0.329 0.014 9 0 no 0.202 0 0 1 109 PRO QG 58 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.068 0 0 1 110 CYS QB 66 no 50.0 76.4 0.090 0.118 0.028 2 2 no 0.742 0 1 stop_ save_
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