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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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634402 |
6gsf ![]() ![]() |
34286 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6gsf 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 0.462 _Stereo_assign_list.Total_e_high_states 87.881 _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 9 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.073 0 0 1 9 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 10 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 SER QB 23 no 100.0 0.0 0.000 0.019 0.019 8 2 no 0.296 0 0 1 25 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 27 SER QB 55 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.069 0 0 1 29 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 ASN QD 12 no 100.0 99.2 0.856 0.863 0.007 11 2 no 0.169 0 0 1 30 LEU QB 8 no 100.0 99.8 5.432 5.442 0.010 14 6 no 0.165 0 0 1 30 LEU QD 3 no 100.0 99.9 17.750 17.763 0.013 17 5 no 0.340 0 0 1 31 LEU QB 10 no 100.0 99.7 3.101 3.111 0.011 13 6 no 0.272 0 0 1 31 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 32 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 ASN QB 51 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.130 0 0 1 38 ASN QD 21 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.135 0 0 1 39 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 39 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.052 0 0 1 40 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0 1 41 ASP QB 35 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.120 0 0 1 44 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 44 LEU QD 11 no 100.0 99.9 1.124 1.124 0.001 12 2 no 0.053 0 0 1 47 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 1 49 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 PRO QD 48 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.118 0 0 1 52 LEU QD 63 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.179 0 0 1 53 GLN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.036 0 0 1 53 GLN QE 14 no 100.0 99.2 0.630 0.635 0.005 10 2 no 0.180 0 0 1 54 GLN QE 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0 1 56 LEU QB 15 no 100.0 99.7 0.973 0.976 0.003 10 3 no 0.115 0 0 1 56 LEU QD 9 no 100.0 99.9 7.891 7.897 0.006 13 3 no 0.198 0 0 1 57 ASP QB 34 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.182 0 0 1 58 ARG QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0 1 59 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.043 0 0 1 62 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0 1 63 ILE QG 33 no 100.0 99.1 2.050 2.069 0.019 6 0 no 0.308 0 0 1 66 GLU QB 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0 1 66 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 LEU QB 32 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.065 0 0 1 67 LEU QD 31 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.115 0 0 1 68 GLN QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0 1 68 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 70 PRO QB 71 no 100.0 100.0 1.303 1.303 0.000 1 1 no 0.089 0 0 1 70 PRO QD 30 no 100.0 99.8 3.084 3.089 0.006 6 0 no 0.167 0 0 1 70 PRO QG 54 no 100.0 98.5 0.742 0.754 0.011 4 1 no 0.334 0 0 1 72 ARG QB 13 no 100.0 98.4 1.669 1.695 0.027 10 2 no 0.388 0 0 1 72 ARG QD 22 no 100.0 0.0 0.000 0.005 0.005 8 2 no 0.229 0 0 1 73 GLY QA 17 no 100.0 99.9 3.665 3.670 0.005 10 4 no 0.180 0 0 1 74 GLN QB 5 no 100.0 99.6 7.374 7.404 0.031 15 8 no 0.368 0 0 1 74 GLN QE 1 no 100.0 99.3 6.055 6.097 0.042 20 9 no 0.472 0 0 1 76 LEU QB 28 no 100.0 100.0 0.502 0.502 0.000 7 5 no 0.021 0 0 1 76 LEU QD 2 no 100.0 99.5 14.518 14.591 0.073 19 7 no 0.675 0 2 1 78 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 78 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.014 0 0 1 79 MET QB 19 no 100.0 99.9 3.817 3.821 0.004 9 2 no 0.121 0 0 1 79 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 GLN QE 7 no 100.0 0.0 0.000 0.010 0.010 14 2 no 0.326 0 0 1 81 GLN QE 4 no 100.0 97.4 3.744 3.845 0.100 16 0 no 0.708 0 4 1 81 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 83 ILE QG 27 no 100.0 98.9 1.141 1.153 0.012 7 0 no 0.239 0 0 1 84 ASP QB 44 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.130 0 0 1 86 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 86 LYS QE 24 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.061 0 0 1 87 LYS QG 43 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.220 0 0 1 88 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 GLU QG 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0 1 89 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0 stop_ save_
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