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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
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392251 |
1puz ![]() ![]() |
5846 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1puz 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 20 _Stereo_assign_list.Total_e_low_states 0.489 _Stereo_assign_list.Total_e_high_states 16.303 _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 3 VAL QG 82 no 100.0 100.0 0.029 0.029 0.000 4 0 no 0.000 0 0 1 4 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0 1 5 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 7 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0 1 9 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 11 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 15 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 15 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0 1 17 ARG QB 93 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.052 0 0 1 17 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 LEU QB 62 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.319 0 0 1 20 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 21 LEU QD 38 no 35.0 100.0 0.007 0.007 0.000 7 0 no 0.000 0 0 1 22 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 22 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 23 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0 1 23 LEU QD 2 no 100.0 100.0 0.458 0.458 0.000 27 8 no 0.000 0 0 1 25 LEU QB 54 no 100.0 98.4 0.760 0.773 0.013 6 0 no 0.120 0 0 1 25 LEU QD 14 no 5.0 100.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 26 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0 1 27 PHE QB 13 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.054 0 0 1 28 GLY QA 84 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.107 0 0 1 29 ARG QB 52 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.153 0 0 1 29 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 31 MET QB 61 no 0.0 0.0 0.000 0.002 0.002 6 4 no 0.107 0 0 1 32 GLU QB 17 no 100.0 79.7 0.091 0.114 0.023 10 2 no 0.143 0 0 1 32 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0 1 33 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0 1 34 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 35 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.071 0 0 1 36 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.077 0 0 1 37 HIS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0 1 38 LEU QB 50 no 100.0 99.3 1.095 1.102 0.007 6 0 no 0.136 0 0 1 38 LEU QD 6 no 60.0 28.1 0.068 0.241 0.173 22 2 no 0.748 0 6 1 39 SER QB 75 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.118 0 0 1 40 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0 1 41 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 41 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 41 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0 1 42 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.072 0 0 1 42 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 LEU QB 48 no 100.0 100.0 1.073 1.073 0.000 6 0 no 0.000 0 0 1 43 LEU QD 5 no 100.0 100.0 2.381 2.381 0.000 22 2 no 0.000 0 0 1 45 GLU QB 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.098 0 0 1 45 GLU QG 72 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.130 0 0 1 46 PHE QB 46 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.122 0 0 1 47 SER QB 27 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.149 0 0 1 48 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 50 LEU QB 26 no 100.0 89.3 0.234 0.262 0.028 8 0 no 0.132 0 0 1 50 LEU QD 1 no 100.0 100.0 1.171 1.171 0.000 27 4 no 0.000 0 0 1 51 GLU QB 30 no 100.0 98.4 0.594 0.604 0.010 8 2 no 0.186 0 0 1 51 GLU QG 15 no 100.0 65.8 0.189 0.287 0.098 10 2 no 0.404 0 0 1 52 PHE QB 12 no 100.0 0.0 0.000 0.016 0.016 12 6 no 0.174 0 0 1 53 GLN QB 20 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.039 0 0 1 53 GLN QG 19 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.039 0 0 1 54 ASP QB 21 no 100.0 0.0 0.000 0.011 0.011 10 6 no 0.142 0 0 1 55 GLN QB 70 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.108 0 0 1 57 LEU QB 11 no 100.0 99.5 1.413 1.420 0.007 12 3 no 0.091 0 0 1 57 LEU QD 4 no 100.0 100.0 0.007 0.007 0.000 24 9 no 0.000 0 0 1 58 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0 1 58 LEU QD 8 no 100.0 100.0 0.139 0.139 0.000 17 6 no 0.000 0 0 1 60 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 60 LEU QD 3 no 100.0 100.0 1.383 1.383 0.000 24 4 no 0.000 0 0 1 61 ILE QG 44 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.081 0 0 1 62 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.076 0 0 1 62 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 64 HIS QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 66 GLU QB 18 no 100.0 0.0 0.000 0.011 0.011 10 4 no 0.247 0 0 1 66 GLU QG 35 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.052 0 0 1 68 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 LYS QB 43 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.177 0 0 1 69 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 HIS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 LEU QB 67 no 100.0 97.0 0.253 0.261 0.008 4 0 no 0.185 0 0 1 72 LEU QD 7 no 100.0 100.0 2.944 2.944 0.000 19 2 no 0.000 0 0 1 73 ILE QG 37 no 100.0 99.4 0.292 0.294 0.002 7 0 no 0.059 0 0 1 74 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0 1 74 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 MET QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0 1 76 LEU QB 42 no 100.0 99.5 1.230 1.237 0.007 6 0 no 0.122 0 0 1 76 LEU QD 10 no 100.0 100.0 0.002 0.002 0.000 14 4 no 0.000 0 0 1 77 GLU QB 41 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.152 0 0 1 77 GLU QG 85 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.181 0 0 1 78 LYS QG 66 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.171 0 0 1 79 ILE QG 65 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.194 0 0 1 80 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.074 0 0 1 81 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0 1 81 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 81 ARG QG 39 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.164 0 0 stop_ save_
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