NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
517386 | 2lfh | 17753 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfh save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 120 _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 0.468 _Stereo_assign_list.Total_e_high_states 222.516 _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 20 GLU QB 84 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.122 0 0 1 21 GLU QB 88 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.148 0 0 1 22 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0 1 22 PRO QD 54 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.148 0 0 1 23 LEU QD 92 no 100.0 100.0 0.721 0.721 0.000 3 0 no 0.000 0 0 1 25 LEU QD 50 no 15.0 100.0 0.028 0.028 0.000 6 0 no 0.002 0 0 1 26 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 LEU QD 49 no 100.0 99.8 3.138 3.146 0.007 6 0 no 0.240 0 0 1 29 MET QB 24 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.020 0 0 1 29 MET QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 HIS QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0 1 34 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 ARG QD 114 no 100.0 0.0 0.000 0.049 0.049 2 0 no 0.349 0 0 1 36 LEU QB 22 no 100.0 76.0 0.019 0.024 0.006 13 5 no 0.251 0 0 1 36 LEU QD 12 no 100.0 100.0 10.584 10.584 0.000 20 4 no 0.001 0 0 1 37 ARG QB 48 no 75.0 98.7 0.606 0.614 0.008 6 0 no 0.156 0 0 1 37 ARG QD 81 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.204 0 0 1 37 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 GLU QB 42 no 100.0 99.9 1.128 1.130 0.001 7 1 no 0.085 0 0 1 38 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 LEU QB 28 no 100.0 100.0 0.217 0.217 0.000 11 4 no 0.013 0 0 1 39 LEU QD 18 no 100.0 99.9 6.130 6.134 0.004 15 6 no 0.156 0 0 1 40 VAL QG 8 no 100.0 99.7 20.348 20.416 0.068 23 6 no 0.312 0 0 1 41 PRO QD 40 no 100.0 100.0 0.281 0.281 0.000 8 3 no 0.000 0 0 1 41 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 VAL QG 16 no 100.0 100.0 11.983 11.987 0.004 19 6 no 0.141 0 0 1 44 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.033 0 0 1 49 LEU QD 6 no 100.0 99.9 2.502 2.503 0.002 23 5 no 0.127 0 0 1 50 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 GLN QE 109 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.203 0 0 1 51 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 VAL QG 2 no 100.0 99.8 13.549 13.574 0.025 31 10 no 0.215 0 0 1 53 GLU QB 26 no 40.0 98.5 0.028 0.028 0.000 11 3 no 0.082 0 0 1 53 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0 1 54 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0 1 55 LEU QD 4 no 100.0 100.0 17.548 17.549 0.001 31 11 no 0.068 0 0 1 56 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 1 56 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 1 57 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.037 0 0 1 57 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 58 VAL QG 11 no 100.0 100.0 11.015 11.016 0.001 20 4 no 0.102 0 0 1 59 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 61 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 LEU QB 39 no 90.0 100.0 0.141 0.141 0.000 8 3 no 0.000 0 0 1 63 LEU QD 20 no 100.0 100.0 5.096 5.097 0.001 13 3 no 0.055 0 0 1 64 ASP QB 73 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.109 0 0 1 65 LEU QB 34 no 100.0 100.0 0.027 0.027 0.000 9 4 no 0.000 0 0 1 65 LEU QD 14 no 100.0 99.6 3.162 3.174 0.011 19 4 no 0.161 0 0 1 66 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.057 0 0 1 66 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 VAL QG 58 no 80.0 100.0 0.473 0.473 0.000 5 0 no 0.033 0 0 1 68 VAL QG 91 no 75.0 100.0 0.030 0.030 0.000 3 0 no 0.000 0 0 2 20 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0 2 21 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.067 0 0 2 22 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 22 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.067 0 0 2 23 LEU QD 90 no 100.0 100.0 0.689 0.689 0.000 3 0 no 0.000 0 0 2 25 LEU QD 46 no 30.0 53.0 0.009 0.017 0.008 6 0 no 0.272 0 0 2 26 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 2 26 LEU QD 45 no 100.0 99.8 3.149 3.156 0.007 6 0 no 0.151 0 0 2 29 MET QB 23 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.100 0 0 2 29 MET QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 30 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 31 HIS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0 2 32 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0 2 34 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 35 ARG QD 101 no 0.0 0.0 0.000 0.042 0.042 2 0 no 0.318 0 0 2 36 LEU QB 21 no 90.0 81.8 0.019 0.023 0.004 13 5 no 0.203 0 0 2 36 LEU QD 10 no 100.0 100.0 10.501 10.501 0.000 20 4 no 0.000 0 0 2 37 ARG QB 44 no 75.0 98.9 0.397 0.402 0.004 6 0 no 0.149 0 0 2 37 ARG QD 68 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.217 0 0 2 37 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 38 GLU QB 41 no 100.0 99.8 1.049 1.051 0.002 7 1 no 0.133 0 0 2 38 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 2 39 LEU QB 27 no 100.0 100.0 0.287 0.287 0.000 11 4 no 0.028 0 0 2 39 LEU QD 17 no 100.0 100.0 5.880 5.881 0.001 15 6 no 0.092 0 0 2 40 VAL QG 7 no 100.0 99.7 22.046 22.117 0.070 23 6 no 0.339 0 0 2 41 PRO QD 38 no 100.0 100.0 0.575 0.575 0.000 8 3 no 0.015 0 0 2 41 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 43 VAL QG 15 no 100.0 99.9 14.060 14.074 0.014 19 6 no 0.338 0 0 2 44 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.069 0 0 2 49 LEU QD 5 no 100.0 99.9 2.922 2.927 0.004 23 5 no 0.204 0 0 2 50 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 51 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 51 GLN QE 96 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.155 0 0 2 51 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 52 VAL QG 1 no 100.0 99.7 13.564 13.598 0.034 31 10 no 0.245 0 0 2 53 GLU QB 25 no 45.0 98.5 0.210 0.213 0.003 11 3 no 0.204 0 0 2 53 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0 2 54 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 55 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0 2 55 LEU QD 3 no 100.0 100.0 16.225 16.225 0.000 31 11 no 0.029 0 0 2 56 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 56 GLN QE 55 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 2 56 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 2 57 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 57 ARG QD 85 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.094 0 0 2 57 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 58 VAL QG 9 no 100.0 100.0 11.424 11.425 0.002 20 4 no 0.136 0 0 2 59 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 61 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 62 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 63 LEU QB 37 no 95.0 100.0 0.171 0.171 0.000 8 3 no 0.000 0 0 2 63 LEU QD 19 no 100.0 100.0 5.170 5.171 0.001 13 3 no 0.054 0 0 2 64 ASP QB 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0 2 65 LEU QB 33 no 100.0 100.0 0.053 0.053 0.000 9 4 no 0.000 0 0 2 65 LEU QD 13 no 100.0 99.6 4.436 4.452 0.016 19 4 no 0.186 0 0 2 66 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 66 GLN QE 119 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.156 0 0 2 66 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 67 VAL QG 57 no 85.0 98.3 0.439 0.446 0.007 5 0 no 0.371 0 0 2 68 VAL QG 89 no 55.0 98.3 0.018 0.018 0.000 3 0 no 0.079 0 0 stop_ save_
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