NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
579571 | 2mm0 | 19840 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mm0 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 62 _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 0.096 _Stereo_assign_list.Total_e_high_states 1.323 _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 1 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0 1 2 CYS QB 27 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.047 0 0 1 3 VAL QG 5 no 100.0 0.0 0.000 0.004 0.004 16 4 no 0.079 0 0 1 5 ASN QB 6 no 100.0 0.0 0.000 0.001 0.001 16 12 no 0.079 0 0 1 5 ASN QD 18 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.044 0 0 1 6 ILE QG 3 no 100.0 96.8 0.615 0.635 0.020 16 2 no 0.182 0 0 1 7 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 7 LEU QD 1 no 100.0 0.0 0.000 0.011 0.011 38 16 no 0.122 0 0 1 8 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 8 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 9 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0 1 10 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 11 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 GLU QG 17 no 85.0 0.0 0.000 0.003 0.003 10 4 no 0.122 0 0 1 13 VAL QG 2 no 100.0 0.0 0.000 0.015 0.015 20 8 no 0.154 0 0 1 14 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 17 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 18 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 20 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0 1 23 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0 1 26 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 ARG QD 46 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.257 0 0 1 26 ARG QG 13 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.090 0 0 1 27 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 28 PHE QB 32 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.155 0 0 1 29 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 32 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0 1 34 SER QB 12 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.065 0 0 1 35 TYR QB 8 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.046 0 0 1 36 LEU QB 31 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0 1 36 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0 1 37 ILE QG 4 no 100.0 98.2 0.612 0.623 0.011 16 4 no 0.160 0 0 1 38 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 38 LYS QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0 1 43 CYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 LEU QD 15 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.095 0 0 1 47 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.063 0 0 1 47 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.029 0 0 1 49 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 51 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0 1 52 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0 1 56 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 GLU QG 14 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.057 0 0 1 57 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 59 GLN QB 10 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.111 0 0 1 59 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 60 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 61 GLY QA 9 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.038 0 0 1 63 ARG QB 39 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 63 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0 stop_ save_
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