NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
625780 | 5n9q | 27034 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5n9q save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 70 _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 15 _Stereo_assign_list.Total_e_low_states 0.097 _Stereo_assign_list.Total_e_high_states 55.773 _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 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 LEU QD 33 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.036 0 0 1 17 PRO QD 18 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.038 0 0 1 18 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0 1 19 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 20 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 35 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 PRO QD 62 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0 1 52 LEU QD 42 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 53 PHE QB 16 no 100.0 99.6 1.100 1.105 0.005 10 0 no 0.196 0 0 1 57 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 58 HIS QB 60 no 100.0 99.9 0.766 0.767 0.001 2 0 no 0.067 0 0 1 59 LYS QB 25 no 100.0 99.9 3.229 3.232 0.004 7 0 no 0.083 0 0 1 60 VAL QG 15 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.071 0 0 1 62 GLU QB 41 no 100.0 100.0 1.675 1.675 0.000 4 0 no 0.037 0 0 1 62 GLU QG 59 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.102 0 0 1 63 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 ASP QB 1 no 100.0 99.0 3.504 3.540 0.037 22 2 no 0.371 0 0 1 66 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 LEU QB 32 no 100.0 99.9 1.693 1.695 0.002 6 2 no 0.053 0 0 1 67 LEU QD 8 no 100.0 99.9 11.108 11.114 0.007 12 4 no 0.103 0 0 1 68 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 ASN QB 4 no 100.0 99.9 1.498 1.500 0.001 14 0 no 0.059 0 0 1 69 ASN QD 31 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.072 0 0 1 71 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 73 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.061 0 0 1 73 GLN QG 17 no 100.0 99.9 1.510 1.512 0.002 10 2 no 0.084 0 0 1 74 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 GLN QE 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0 1 74 GLN QG 14 no 100.0 99.7 0.163 0.163 0.000 10 0 no 0.046 0 0 1 75 LEU QB 13 no 100.0 99.9 1.281 1.283 0.001 10 0 no 0.064 0 0 1 75 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.014 0 0 1 76 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 76 ARG QD 12 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.047 0 0 1 76 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 77 ASP QB 22 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.054 0 0 1 80 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0 1 84 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 86 VAL QG 2 no 100.0 100.0 20.890 20.890 0.000 18 0 no 0.032 0 0 1 87 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0 1 88 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0 1 89 LEU QD 7 no 0.0 0.0 0.000 0.000 0.000 12 0 no 0.032 0 0 1 90 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 91 VAL QG 21 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.053 0 0 1 92 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 93 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 94 GLY QA 20 no 100.0 99.9 1.949 1.950 0.001 9 0 no 0.065 0 0 1 97 LEU QD 11 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0 1 99 ARG QG 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.046 0 0 1 100 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0 1 105 LEU QB 19 no 100.0 99.8 1.301 1.304 0.003 9 0 no 0.094 0 0 1 105 LEU QD 10 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.069 0 0 1 106 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 106 GLN QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0 1 107 ASN QB 5 no 100.0 99.3 1.369 1.379 0.010 13 2 no 0.156 0 0 1 107 ASN QD 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 108 GLN QB 69 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.062 0 0 1 108 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0 1 109 PRO QD 9 no 100.0 99.6 0.806 0.809 0.003 11 2 no 0.072 0 0 1 110 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 112 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 114 ILE QG 24 no 100.0 99.5 0.465 0.467 0.002 8 4 no 0.081 0 0 1 115 PRO QD 6 no 100.0 99.8 1.371 1.373 0.002 13 4 no 0.072 0 0 1 118 ILE QG 34 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.067 0 0 1 119 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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