NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
582565 | 2mlb | 19811 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mlb save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 79 _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 0.121 _Stereo_assign_list.Total_e_high_states 25.854 _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 2 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 4 ILE QG 18 no 100.0 100.0 0.000 0.000 0.000 11 0 no 0.046 0 0 1 5 ASN QB 1 no 65.0 99.5 4.496 4.521 0.024 30 4 no 0.190 0 0 1 5 ASN QD 27 no 100.0 99.6 2.896 2.909 0.013 11 4 no 0.151 0 0 1 6 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 8 LEU QB 62 no 20.0 81.8 0.171 0.209 0.038 5 0 no 0.214 0 0 1 8 LEU QD 79 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.004 0 0 1 9 PRO QB 75 no 85.0 100.0 0.344 0.344 0.000 3 0 no 0.003 0 0 1 10 ASP QB 51 no 75.0 100.0 0.044 0.044 0.000 7 0 no 0.000 0 0 1 11 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 12 LYS QB 50 no 100.0 100.0 0.774 0.774 0.000 7 0 no 0.000 0 0 1 12 LYS QG 78 no 15.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 LEU QB 20 no 30.0 100.0 0.098 0.098 0.000 11 1 no 0.000 0 0 1 14 LEU QD 45 no 10.0 99.8 0.311 0.312 0.001 8 3 no 0.035 0 0 1 16 LEU QB 28 no 100.0 100.0 0.000 0.000 0.000 11 5 no 0.007 0 0 1 16 LEU QD 2 no 80.0 99.9 0.794 0.795 0.001 23 15 no 0.058 0 0 1 18 VAL QG 23 no 100.0 100.0 3.179 3.179 0.000 11 3 no 0.000 0 0 1 20 PRO QB 38 no 95.0 100.0 0.505 0.505 0.000 9 1 no 0.000 0 0 1 20 PRO QG 69 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0 1 21 GLU QB 57 no 100.0 100.0 0.001 0.001 0.000 6 2 no 0.079 0 0 1 21 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 1 22 PHE QB 9 no 90.0 71.2 0.074 0.104 0.030 14 1 no 0.196 0 0 1 24 VAL QG 3 no 100.0 100.0 0.223 0.223 0.000 19 0 no 0.000 0 0 1 25 LYS QB 17 no 100.0 100.0 0.000 0.000 0.000 12 6 no 0.001 0 0 1 25 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 25 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0 1 26 GLU QB 34 no 100.0 100.0 0.000 0.000 0.000 10 4 no 0.007 0 0 1 26 GLU QG 53 no 100.0 100.0 0.000 0.000 0.000 7 4 no 0.015 0 0 1 27 LEU QB 15 no 50.0 66.9 0.006 0.009 0.003 12 3 no 0.070 0 0 1 27 LEU QD 47 no 50.0 100.0 0.472 0.472 0.000 8 5 no 0.000 0 0 1 29 GLU QB 32 no 90.0 99.8 1.667 1.669 0.003 10 2 no 0.169 0 0 1 29 GLU QG 70 no 90.0 100.0 0.003 0.003 0.000 4 2 no 0.000 0 0 1 30 GLU QB 10 no 80.0 90.7 0.001 0.001 0.000 14 5 no 0.063 0 0 1 30 GLU QG 40 no 100.0 99.8 0.724 0.726 0.001 9 7 no 0.058 0 0 1 33 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0 1 33 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0 1 34 ARG QD 26 no 100.0 99.9 0.974 0.974 0.001 11 4 no 0.087 0 0 1 35 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0 1 35 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 1 37 LEU QB 11 no 15.0 91.5 0.037 0.041 0.003 13 3 no 0.076 0 0 1 37 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0 1 39 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0 1 39 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 39 PRO QG 37 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0 1 40 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 41 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0 1 42 ILE QG 6 no 100.0 76.0 0.001 0.001 0.000 16 0 no 0.041 0 0 1 43 LYS QB 41 no 5.0 99.9 0.028 0.028 0.000 8 1 no 0.015 0 0 1 43 LYS QE 68 no 95.0 99.9 0.160 0.161 0.000 4 1 no 0.024 0 0 1 44 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 46 HIS QB 35 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 47 ASN QB 16 no 75.0 100.0 0.033 0.033 0.000 12 4 no 0.000 0 0 1 47 ASN QD 46 no 100.0 100.0 0.001 0.001 0.000 8 4 no 0.055 0 0 1 48 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 52 ASP QB 31 no 35.0 96.5 0.018 0.019 0.001 10 2 no 0.054 0 0 1 53 PRO QB 43 no 100.0 100.0 0.152 0.152 0.000 8 2 no 0.001 0 0 1 53 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 55 LEU QB 30 no 100.0 100.0 0.086 0.086 0.000 10 2 no 0.288 0 0 1 55 LEU QD 8 no 100.0 100.0 1.207 1.208 0.000 15 6 no 0.051 0 0 1 57 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0 1 57 LEU QD 5 no 100.0 100.0 5.240 5.240 0.000 18 5 no 0.000 0 0 1 59 GLU QB 22 no 100.0 100.0 0.000 0.000 0.000 11 3 no 0.025 0 0 1 59 GLU QG 52 no 5.0 99.7 0.022 0.022 0.000 7 3 no 0.038 0 0 1 60 TYR QB 4 no 100.0 99.2 0.007 0.007 0.000 19 4 no 0.099 0 0 1 61 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 ILE QG 7 no 100.0 99.6 0.009 0.010 0.000 15 4 no 0.023 0 0 1 64 PRO QB 33 no 25.0 99.8 0.015 0.015 0.000 10 4 no 0.013 0 0 1 64 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0 1 64 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0 1 66 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 68 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 70 LEU QB 24 no 80.0 99.8 0.567 0.568 0.001 11 4 no 0.081 0 0 1 70 LEU QD 12 no 50.0 100.0 0.154 0.154 0.000 13 4 no 0.031 0 0 1 71 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 73 LYS QB 54 no 25.0 99.6 0.012 0.012 0.000 6 0 no 0.021 0 0 1 78 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 LEU QD 72 no 90.0 100.0 0.224 0.224 0.000 3 0 no 0.006 0 0 1 79 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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