NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
443312 | 2kee | 16145 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kee save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 71 _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 0.154 _Stereo_assign_list.Total_e_high_states 0.154 _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 4 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 CYS QB 41 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.095 0 0 1 12 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 PHE QB 66 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.129 0 0 1 16 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0 1 17 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0 1 17 GLU QG 36 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.210 0 0 1 19 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 22 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0 1 24 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 24 ASN QD 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 26 LYS QB 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0 1 26 LYS QE 50 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.276 0 0 1 27 HIS QB 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0 1 28 LEU QB 16 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.103 0 0 1 28 LEU QD 2 no 100.0 0.0 0.000 0.008 0.008 16 4 no 0.166 0 0 1 29 LYS QB 23 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.126 0 0 1 30 ILE QG 22 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.056 0 0 1 32 ASN QB 40 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.090 0 0 1 34 PRO QB 53 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.068 0 0 1 34 PRO QD 49 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0 1 35 ASN QD 26 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.080 0 0 1 36 CYS QB 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.032 0 0 1 38 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 LEU QD 10 no 100.0 0.0 0.000 0.009 0.009 12 4 no 0.177 0 0 1 39 GLN QB 25 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.133 0 0 1 39 GLN QE 1 no 0.0 0.0 0.000 0.014 0.014 30 12 no 0.166 0 0 1 39 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0 1 40 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.068 0 0 1 43 ARG QB 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.039 0 0 1 43 ARG QG 21 no 0.0 0.0 0.000 0.010 0.010 8 0 no 0.205 0 0 1 44 LEU QB 18 no 100.0 0.0 0.000 0.003 0.003 10 8 no 0.134 0 0 1 44 LEU QD 3 no 100.0 0.0 0.000 0.008 0.008 16 8 no 0.123 0 0 1 45 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0 1 45 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 47 ASN QD 39 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.134 0 0 1 48 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0 1 49 ARG QB 32 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.134 0 0 1 49 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 GLN QB 15 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.180 0 0 1 50 GLN QE 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.069 0 0 1 50 GLN QG 4 no 95.0 0.0 0.000 0.014 0.014 14 0 no 0.224 0 0 1 51 VAL QG 47 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.205 0 0 1 52 CYS QB 7 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.101 0 0 1 53 ILE QG 6 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.081 0 0 1 54 ASP QB 12 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.102 0 0 1 55 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 PRO QG 59 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.093 0 0 1 57 LEU QB 31 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.168 0 0 1 57 LEU QD 5 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.102 0 0 1 58 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 59 TRP QB 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0 1 60 ILE QG 8 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.017 0 0 1 61 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 61 GLN QG 29 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.081 0 0 1 62 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.079 0 0 1 62 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0 1 64 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 LEU QD 20 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.069 0 0 1 65 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0 1 66 LYS QG 19 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.082 0 0 1 68 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 ASN QB 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0 1 70 LYS QB 55 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.177 0 0 stop_ save_
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