NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
448086 | 2nlw | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nlw save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 68 _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 16 _Stereo_assign_list.Total_e_low_states 0.148 _Stereo_assign_list.Total_e_high_states 26.253 _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 3 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 5 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0 1 9 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 ASP QB 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0 1 17 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 ILE QG 17 no 100.0 99.6 1.325 1.330 0.005 7 0 no 0.090 0 0 1 19 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 20 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0 1 22 ASN QD 1 no 100.0 100.0 1.943 1.944 0.001 14 0 no 0.080 0 0 1 23 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 24 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 PRO QD 18 no 100.0 99.4 0.911 0.916 0.005 7 2 no 0.131 0 0 1 25 GLN QB 42 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.168 0 0 1 28 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 31 LEU QB 8 no 100.0 100.0 0.570 0.571 0.000 11 2 no 0.017 0 0 1 31 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.067 0 0 1 32 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 ASN QB 59 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.136 0 0 1 37 VAL QG 24 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.158 0 0 1 38 ILE QG 3 no 100.0 100.0 2.988 2.989 0.001 13 0 no 0.084 0 0 1 39 HIS QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0 1 40 LYS QD 58 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.108 0 0 1 41 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 PHE QB 6 no 100.0 100.0 0.714 0.714 0.000 11 0 no 0.032 0 0 1 43 SER QB 56 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.093 0 0 1 45 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.077 0 0 1 50 ASN QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0 1 51 ASP QB 23 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0 1 52 PHE QB 16 no 100.0 100.0 0.346 0.346 0.000 7 0 no 0.000 0 0 1 54 PRO QB 26 no 100.0 99.7 1.563 1.568 0.005 5 0 no 0.127 0 0 1 55 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0 1 56 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0 1 61 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 TYR QB 14 no 100.0 99.9 1.015 1.016 0.001 8 0 no 0.095 0 0 1 65 PHE QB 22 no 100.0 99.8 0.689 0.690 0.001 6 0 no 0.102 0 0 1 66 LEU QB 5 no 100.0 99.8 4.416 4.425 0.009 11 0 no 0.125 0 0 1 66 LEU QD 31 no 0.0 0.0 0.000 0.012 0.012 4 0 no 0.196 0 0 1 68 TYR QB 21 no 100.0 100.0 1.037 1.037 0.000 6 0 no 0.000 0 0 1 73 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0 1 78 VAL QG 13 no 100.0 0.0 0.000 0.026 0.026 8 0 no 0.247 0 0 1 79 LYS QB 28 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0 1 79 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 80 ASN QD 12 no 100.0 99.5 0.390 0.392 0.002 8 0 no 0.111 0 0 1 82 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0 1 84 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0 1 86 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0 1 89 GLN QE 7 no 100.0 99.3 1.065 1.072 0.008 11 2 no 0.168 0 0 1 90 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 PHE QB 9 no 100.0 100.0 3.629 3.630 0.001 10 0 no 0.075 0 0 1 93 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 94 VAL QG 2 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.157 0 0 1 95 ASN QD 4 no 100.0 99.1 3.505 3.536 0.032 12 0 no 0.237 0 0 1 96 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0 1 97 PHE QB 46 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.055 0 0 1 99 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 102 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0 1 104 MET QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0 stop_ save_
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