NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
400785 | 1v5l | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1v5l save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 94 _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 0.015 _Stereo_assign_list.Total_e_high_states 195.771 _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 8 ASN QB 39 no 100.0 100.0 0.505 0.505 0.000 10 4 no 0.014 0 0 1 8 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0 1 9 VAL QG 8 no 100.0 100.0 32.976 32.976 0.000 23 6 no 0.022 0 0 1 10 VAL QG 3 no 100.0 100.0 27.425 27.426 0.001 26 15 no 0.030 0 0 1 11 LEU QB 5 no 100.0 100.0 5.506 5.506 0.000 25 15 no 0.049 0 0 1 11 LEU QD 1 no 100.0 100.0 17.610 17.611 0.000 30 16 no 0.029 0 0 1 12 PRO QB 65 no 100.0 100.0 1.566 1.566 0.000 5 1 no 0.009 0 0 1 12 PRO QD 22 no 100.0 100.0 1.823 1.823 0.000 15 7 no 0.026 0 0 1 12 PRO QG 35 no 100.0 100.0 1.689 1.689 0.000 11 4 no 0.000 0 0 1 13 GLY QA 16 no 100.0 100.0 0.732 0.732 0.000 17 1 no 0.004 0 0 1 14 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 TRP QB 10 no 100.0 100.0 2.276 2.276 0.000 20 4 no 0.001 0 0 1 19 PHE QB 12 no 100.0 100.0 6.155 6.156 0.001 20 6 no 0.070 0 0 1 20 ARG QB 27 no 100.0 99.8 0.565 0.566 0.001 13 0 no 0.098 0 0 1 20 ARG QG 60 no 100.0 99.9 0.554 0.554 0.001 6 0 no 0.086 0 0 1 21 LEU QB 24 no 100.0 100.0 1.407 1.407 0.000 14 3 no 0.065 0 0 1 21 LEU QD 17 no 100.0 99.9 7.664 7.670 0.005 17 5 no 0.139 0 0 1 22 SER QB 59 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0 1 23 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 GLY QA 19 no 100.0 100.0 1.780 1.781 0.000 16 2 no 0.029 0 0 1 25 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 26 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 PHE QB 21 no 100.0 100.0 2.103 2.103 0.000 15 2 no 0.011 0 0 1 28 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 30 PRO QB 49 no 100.0 100.0 0.126 0.126 0.000 8 4 no 0.027 0 0 1 30 PRO QD 41 no 100.0 100.0 0.197 0.197 0.000 9 0 no 0.000 0 0 1 30 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 31 LEU QB 42 no 100.0 100.0 1.163 1.163 0.000 9 4 no 0.000 0 0 1 31 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.031 0 0 1 33 ILE QG 13 no 100.0 100.0 6.275 6.275 0.000 19 4 no 0.029 0 0 1 35 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 ILE QG 18 no 100.0 100.0 1.477 1.477 0.000 17 6 no 0.012 0 0 1 38 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0 1 38 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 40 SER QB 26 no 100.0 100.0 0.631 0.631 0.000 13 0 no 0.023 0 0 1 41 LYS QB 32 no 100.0 100.0 0.879 0.879 0.000 12 5 no 0.029 0 0 1 41 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.017 0 0 1 41 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 46 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 LEU QB 30 no 100.0 100.0 1.110 1.111 0.000 12 4 no 0.021 0 0 1 47 LEU QD 7 no 100.0 100.0 20.352 20.353 0.000 24 9 no 0.049 0 0 1 48 CYS QB 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 49 PRO QB 57 no 100.0 99.9 0.653 0.653 0.000 6 0 no 0.035 0 0 1 49 PRO QD 20 no 100.0 100.0 1.364 1.364 0.000 16 6 no 0.000 0 0 1 49 PRO QG 47 no 100.0 100.0 0.434 0.434 0.000 8 2 no 0.009 0 0 1 50 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.019 0 0 1 52 VAL QG 2 no 100.0 100.0 9.610 9.610 0.000 29 8 no 0.022 0 0 1 53 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0 1 54 LEU QD 4 no 100.0 100.0 15.284 15.284 0.000 25 8 no 0.018 0 0 1 56 ILE QG 34 no 100.0 100.0 3.649 3.649 0.000 11 1 no 0.014 0 0 1 57 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 58 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 60 GLY QA 40 no 100.0 100.0 0.373 0.373 0.000 9 0 no 0.021 0 0 1 62 GLU QB 64 no 100.0 100.0 1.590 1.590 0.000 5 0 no 0.013 0 0 1 62 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0 1 64 MET QB 28 no 100.0 100.0 0.318 0.318 0.000 12 0 no 0.022 0 0 1 66 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0 1 68 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0 1 70 GLN QE 69 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0 1 70 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.030 0 0 1 71 ASP QB 33 no 100.0 100.0 2.051 2.051 0.000 11 1 no 0.026 0 0 1 72 ARG QB 36 no 100.0 100.0 2.028 2.028 0.000 10 1 no 0.032 0 0 1 72 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0 1 73 ILE QG 31 no 100.0 100.0 0.697 0.697 0.000 12 5 no 0.004 0 0 1 74 LYS QG 68 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0 1 78 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0 1 79 GLN QB 23 no 100.0 100.0 1.542 1.542 0.000 14 2 no 0.015 0 0 1 79 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 79 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 80 LEU QB 14 no 100.0 100.0 1.810 1.810 0.000 19 7 no 0.024 0 0 1 80 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.000 0 0 1 81 CYS QB 37 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.022 0 0 1 82 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 82 LEU QD 6 no 100.0 100.0 8.227 8.227 0.000 24 6 no 0.007 0 0 1 83 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.043 0 0 1 83 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 84 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0 1 85 ASP QB 11 no 100.0 100.0 0.724 0.724 0.000 20 6 no 0.021 0 0 1 86 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 GLU QB 51 no 100.0 100.0 0.855 0.855 0.000 7 0 no 0.055 0 0 1 88 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0 1 91 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 91 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 92 TRP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 94 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 95 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 96 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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