NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
626054 | 6bgh | 30368 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6bgh save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 61 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 5 _Stereo_assign_list.Deassign_percentage 8.2 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 16.263 _Stereo_assign_list.Total_e_high_states 112.496 _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 5 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0 1 14 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 PRO QB 36 no 100.0 99.7 1.326 1.330 0.004 4 0 no 0.130 0 0 1 15 PRO QG 40 no 100.0 100.0 1.778 1.779 0.001 3 0 no 0.062 0 0 1 16 MET QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0 1 19 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 GLU QB 39 no 95.0 99.7 0.660 0.662 0.002 3 0 no 0.122 0 0 1 20 GLU QG 54 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.156 0 0 1 21 LYS QB 14 no 100.0 96.8 0.375 0.387 0.012 8 2 no 0.114 0 0 1 22 ARG QB 60 no 100.0 0.0 0.000 0.909 0.909 2 2 yes 1.129 3 19 1 22 ARG QD 59 no 100.0 0.0 0.000 0.054 0.054 2 2 no 0.305 0 0 1 22 ARG QG 18 no 100.0 99.5 3.827 3.844 0.017 7 2 no 0.175 0 0 1 24 LEU QB 11 no 100.0 100.0 0.457 0.457 0.000 10 4 no 0.017 0 0 1 24 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.035 0 0 1 26 LEU QB 8 no 95.0 100.0 0.102 0.102 0.000 11 4 no 0.009 0 0 1 26 LEU QD 25 no 0.0 0.0 0.000 0.006 0.006 6 4 no 0.160 0 0 1 27 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 28 ILE QG 53 no 100.0 99.9 1.470 1.471 0.001 2 0 no 0.048 0 0 1 31 LEU QB 17 no 100.0 100.0 2.298 2.298 0.000 7 1 no 0.062 0 0 1 31 LEU QD 1 no 100.0 99.6 3.920 3.937 0.017 21 5 no 0.174 0 0 1 32 PRO QB 52 no 100.0 100.0 2.401 2.401 0.000 2 0 no 0.062 0 0 1 32 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.024 0 0 1 32 PRO QG 61 no 100.0 100.0 2.255 2.255 0.000 1 0 no 0.054 0 0 1 33 GLY QA 22 no 45.0 100.0 0.025 0.025 0.000 6 2 no 0.000 0 0 1 35 LYS QB 10 no 100.0 97.7 0.024 0.024 0.001 10 2 no 0.059 0 0 1 36 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 36 LEU QD 5 no 100.0 94.1 0.990 1.052 0.062 15 8 no 0.281 0 0 1 38 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0 1 39 VAL QG 21 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.113 0 0 1 40 VAL QG 7 no 100.0 99.8 2.202 2.207 0.005 13 2 no 0.150 0 0 1 43 ILE QG 9 no 100.0 100.0 3.051 3.052 0.002 10 0 no 0.073 0 0 1 44 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 GLN QE 2 no 100.0 98.7 1.540 1.561 0.021 20 8 no 0.274 0 0 1 45 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 LEU QD 16 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.168 0 0 1 52 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 ASN QD 32 no 0.0 0.0 0.000 0.013 0.013 4 0 no 0.353 0 0 1 55 PRO QB 41 no 100.0 99.9 2.125 2.126 0.001 3 2 no 0.134 0 0 1 56 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 ILE QG 31 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.177 0 0 1 59 GLU QB 20 no 100.0 0.0 0.000 0.153 0.153 6 0 yes 1.222 1 1 1 59 GLU QG 30 no 95.0 0.0 0.000 0.109 0.109 4 0 no 0.351 0 0 1 62 PHE QB 46 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.201 0 0 1 63 GLU QG 37 no 100.0 0.0 0.000 0.038 0.038 4 2 no 0.273 0 0 1 65 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 72 GLU QB 28 no 100.0 99.8 0.793 0.795 0.001 5 0 no 0.071 0 0 1 73 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 GLU QB 27 no 100.0 100.0 0.476 0.476 0.000 5 0 no 0.000 0 0 1 76 TYR QB 6 no 100.0 99.6 1.913 1.921 0.008 13 2 no 0.123 0 0 1 77 VAL QG 4 no 95.0 0.0 0.000 0.010 0.010 16 6 no 0.123 0 0 1 80 CYS QB 13 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.009 0 0 1 81 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0 1 81 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0 1 83 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0 2 5 VAL QG 3 no 100.0 96.6 37.067 38.370 1.303 18 10 yes 1.461 10 22 2 9 LEU QB 12 no 100.0 52.5 11.080 21.115 10.036 9 4 yes 3.473 20 20 2 9 LEU QD 29 no 100.0 80.4 14.081 17.513 3.432 4 0 yes 1.896 20 20 stop_ save_
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