NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
378179 | 1gxg | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gxg save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 78 _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 1 _Stereo_assign_list.Total_e_low_states 0.450 _Stereo_assign_list.Total_e_high_states 7.732 _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 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 4 LYS QB 31 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.059 0 0 1 6 SER QB 14 no 100.0 0.0 0.000 0.019 0.019 8 0 no 0.101 0 0 1 7 ILE QG 76 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.080 0 0 1 8 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 ASP QB 6 no 100.0 0.0 0.000 0.007 0.007 12 4 no 0.061 0 0 1 10 TYR QB 13 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.083 0 0 1 12 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 GLU QB 74 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.043 0 0 1 14 GLU QG 50 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.095 0 0 1 15 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0 1 16 LYS QB 28 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.087 0 0 1 16 LYS QD 73 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.081 0 0 1 16 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 GLU QB 7 no 100.0 99.0 2.285 2.308 0.024 11 0 no 0.087 0 0 1 21 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 ASN QB 30 no 100.0 0.0 0.000 0.020 0.020 6 4 no 0.110 0 0 1 24 ASN QD 53 no 100.0 0.0 0.000 0.008 0.008 4 4 no 0.090 0 0 1 26 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 LYS QB 69 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.082 0 0 1 30 LYS QG 68 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.096 0 0 1 31 LYS QB 45 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.086 0 0 1 31 LYS QG 67 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.058 0 0 1 32 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0 1 32 GLN QG 44 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.078 0 0 1 33 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 ASP QB 27 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.065 0 0 1 35 ASN QB 26 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.069 0 0 1 36 LEU QB 25 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.093 0 0 1 36 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0 1 38 HIS QB 11 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.046 0 0 1 39 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 41 SER QB 23 no 100.0 90.5 0.097 0.107 0.010 6 0 no 0.073 0 0 1 42 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 22 0 no 0.000 0 0 1 44 GLU QB 43 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.064 0 0 1 45 HIS QB 22 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.041 0 0 1 46 PRO QG 42 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.089 0 0 1 47 SER QB 16 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.083 0 0 1 48 GLY QA 21 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.080 0 0 1 49 SER QB 10 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 50 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0 1 51 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 53 TYR QB 20 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.085 0 0 1 55 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 GLU QB 19 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.067 0 0 1 57 GLY QA 40 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.092 0 0 1 58 ASN QB 29 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.099 0 0 1 58 ASN QD 52 no 100.0 0.0 0.000 0.010 0.010 4 4 no 0.099 0 0 1 59 ASN QB 8 no 100.0 56.0 0.022 0.039 0.017 11 4 no 0.095 0 0 1 59 ASN QD 4 no 100.0 0.0 0.000 0.026 0.026 18 10 no 0.095 0 0 1 61 GLY QA 63 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.078 0 0 1 62 SER QB 62 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.098 0 0 1 63 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 GLU QG 60 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.092 0 0 1 66 VAL QG 1 no 100.0 100.0 2.303 2.303 0.000 26 4 no 0.000 0 0 1 68 LYS QB 38 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.074 0 0 1 68 LYS QG 37 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.090 0 0 1 69 GLU QB 18 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.096 0 0 1 70 ILE QG 59 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.109 0 0 1 72 GLU QB 36 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.104 0 0 1 73 TRP QB 9 no 100.0 100.0 2.575 2.575 0.000 10 0 no 0.019 0 0 1 74 ARG QB 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.028 0 0 1 74 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 74 ARG QG 58 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.091 0 0 1 77 ASN QB 57 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.093 0 0 1 79 LYS QB 33 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.095 0 0 1 79 LYS QG 56 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.085 0 0 1 81 GLY QA 55 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.077 0 0 1 82 PHE QB 12 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.059 0 0 1 83 LYS QB 17 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.097 0 0 1 84 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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