NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
633713 | 5ovm | 34175 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ovm 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 20 _Stereo_assign_list.Total_e_low_states 0.123 _Stereo_assign_list.Total_e_high_states 23.227 _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 9 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.040 0 0 1 9 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.079 0 0 1 10 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0 1 14 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0 1 19 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 SER QB 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.047 0 0 1 24 VAL QG 11 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.095 0 0 1 25 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.062 0 0 1 29 ASN QB 4 no 100.0 98.9 1.515 1.533 0.018 13 3 no 0.191 0 0 1 29 ASN QD 32 no 100.0 0.0 0.000 0.007 0.007 6 2 no 0.191 0 0 1 30 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 30 LEU QD 2 no 100.0 100.0 3.956 3.956 0.000 15 2 no 0.046 0 0 1 31 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 31 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 32 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 ILE QG 29 no 100.0 99.9 1.300 1.301 0.002 6 0 no 0.074 0 0 1 38 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0 1 38 ASN QD 28 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.157 0 0 1 39 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 39 LEU QD 3 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.095 0 0 1 40 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 LEU QB 21 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.122 0 0 1 44 LEU QD 10 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.097 0 0 1 47 VAL QG 27 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0 1 49 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 52 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0 1 53 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 53 GLN QE 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 54 GLN QB 41 no 0.0 0.0 0.000 0.009 0.009 4 0 no 0.157 0 0 1 54 GLN QE 7 no 100.0 99.8 3.250 3.258 0.008 11 2 no 0.142 0 0 1 56 LEU QB 8 no 95.0 98.8 0.668 0.676 0.008 11 4 no 0.255 0 0 1 56 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.068 0 0 1 57 ASP QB 40 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.159 0 0 1 58 ARG QB 12 no 100.0 99.9 2.824 2.826 0.002 9 2 no 0.185 0 0 1 59 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.051 0 0 1 66 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 GLU QG 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0 1 67 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 LEU QD 14 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.084 0 0 1 68 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.029 0 0 1 68 GLN QE 17 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.116 0 0 1 69 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0 1 70 PRO QG 52 no 100.0 99.9 0.451 0.452 0.001 3 1 no 0.048 0 0 1 72 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 ARG QD 13 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.071 0 0 1 73 GLY QA 38 no 100.0 99.5 1.633 1.641 0.008 5 0 no 0.228 0 0 1 74 GLN QB 31 no 100.0 99.9 1.075 1.077 0.002 6 2 no 0.097 0 0 1 74 GLN QE 6 no 100.0 99.7 3.517 3.527 0.010 12 4 no 0.154 0 0 1 74 GLN QG 26 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0 1 76 LEU QB 34 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.062 0 0 1 76 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 78 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 78 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.044 0 0 1 79 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 MET QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 GLN QB 16 no 100.0 99.5 0.970 0.975 0.005 8 4 no 0.191 0 0 1 80 GLN QE 1 no 100.0 99.5 1.943 1.952 0.009 16 4 no 0.210 0 0 1 81 GLN QE 5 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.152 0 0 1 83 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0 1 88 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0 stop_ save_
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