NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
391104 | 1p1t | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1p1t save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 91 _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 0.157 _Stereo_assign_list.Total_e_high_states 0.650 _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 ASP QB 62 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.354 0 0 1 8 LEU QB 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0 1 8 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 9 ARG QB 91 no 95.0 100.0 0.113 0.113 0.000 2 0 no 0.000 0 0 1 9 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 11 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 12 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0 1 13 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 14 GLY QA 89 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0 1 15 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 16 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 18 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 GLU QB 84 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.093 0 0 1 22 GLU QG 8 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.031 0 0 1 23 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 24 GLN QG 11 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.262 0 0 1 25 LEU QB 26 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.082 0 0 1 25 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0 1 26 LYS QB 41 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.073 0 0 1 27 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 28 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 29 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 30 SER QB 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0 1 31 GLU QB 82 no 0.0 0.0 0.000 0.018 0.018 2 0 no 0.216 0 0 1 31 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 33 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 34 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 35 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0 1 37 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.026 0 0 1 40 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0 1 40 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0 1 42 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 ASP QB 17 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.053 0 0 1 44 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 50 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 52 TYR QB 38 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.251 0 0 1 53 GLY QA 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 54 PHE QB 16 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.085 0 0 1 55 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0 1 56 GLU QB 53 no 100.0 0.0 0.000 0.042 0.042 4 0 no 0.415 0 0 1 57 TYR QB 37 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.100 0 0 1 58 GLN QB 78 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.051 0 0 1 58 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 60 GLN QB 76 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0 1 60 GLN QE 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0 1 60 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 61 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 LEU QB 35 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.099 0 0 1 67 MET QB 28 no 100.0 0.0 0.000 0.013 0.013 8 4 no 0.297 0 0 1 67 MET QG 7 no 100.0 0.0 0.000 0.005 0.005 16 8 no 0.150 0 0 1 68 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 LEU QB 73 no 100.0 100.0 0.066 0.066 0.000 2 0 no 0.000 0 0 1 70 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0 1 71 ASN QB 12 no 100.0 0.0 0.000 0.025 0.025 12 4 no 0.442 0 0 1 73 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 ARG QD 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.022 0 0 1 74 GLU QB 71 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.130 0 0 1 74 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 78 ARG QB 48 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0 1 78 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 80 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0 1 80 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 82 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 32 16 no 0.000 0 0 1 83 ASP QB 22 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.056 0 0 1 84 ASN QB 33 no 100.0 100.0 0.314 0.314 0.000 7 0 no 0.035 0 0 1 87 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 90 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0 1 90 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 93 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 93 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 94 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0 1 97 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 97 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 stop_ save_
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