NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
373838 | 1e17 | 4675 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e17 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 47 _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 0.069 _Stereo_assign_list.Total_e_high_states 22.120 _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 38 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 ASN QD 42 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 43 GLN QE 40 no 45.0 100.0 0.411 0.412 0.000 5 2 no 0.056 0 0 1 44 SER QB 29 no 100.0 100.0 1.116 1.116 0.000 8 0 no 0.019 0 0 1 45 TYR QB 28 no 40.0 4.5 0.000 0.002 0.002 8 0 no 0.141 0 0 1 47 GLU QB 39 no 100.0 100.0 1.786 1.786 0.000 5 0 no 0.028 0 0 1 48 LEU QB 10 no 100.0 100.0 1.302 1.302 0.000 14 4 no 0.000 0 0 1 48 LEU QD 2 no 95.0 99.5 0.282 0.283 0.002 27 6 no 0.175 0 0 1 51 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 GLU QB 30 no 100.0 100.0 1.053 1.053 0.000 8 2 no 0.000 0 0 1 60 ARG QB 21 no 25.0 100.0 0.005 0.005 0.000 10 0 no 0.000 0 0 1 61 LEU QB 11 no 100.0 99.4 0.218 0.220 0.001 13 3 no 0.111 0 0 1 61 LEU QD 3 no 100.0 100.0 0.386 0.386 0.000 26 5 no 0.000 0 0 1 63 LEU QB 9 no 100.0 100.0 0.370 0.370 0.000 14 4 no 0.000 0 0 1 63 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 26 7 no 0.073 0 0 1 65 GLN QB 19 no 100.0 99.2 0.711 0.716 0.005 11 3 no 0.148 0 0 1 65 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 67 TYR QB 27 no 80.0 37.6 0.001 0.003 0.002 8 0 no 0.118 0 0 1 68 GLU QB 37 no 100.0 100.0 3.127 3.128 0.001 6 0 no 0.116 0 0 1 69 TRP QB 16 no 100.0 100.0 0.462 0.462 0.000 11 0 no 0.000 0 0 1 70 MET QB 38 no 100.0 98.3 0.053 0.054 0.001 5 0 no 0.128 0 0 1 71 VAL QG 5 no 45.0 99.8 0.023 0.023 0.000 23 2 no 0.032 0 0 1 76 TYR QB 13 no 100.0 100.0 0.153 0.153 0.000 12 0 no 0.000 0 0 1 77 PHE QB 18 no 30.0 36.6 0.000 0.001 0.000 11 2 no 0.074 0 0 1 80 LYS QB 20 no 100.0 99.9 1.015 1.016 0.002 10 0 no 0.079 0 0 1 84 ASN QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 91 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 SER QB 36 no 100.0 98.9 1.115 1.127 0.013 6 0 no 0.215 0 0 1 96 ASN QB 17 no 100.0 100.0 1.745 1.746 0.000 11 1 no 0.051 0 0 1 96 ASN QD 35 no 100.0 0.1 0.000 0.007 0.007 7 1 no 0.255 0 0 1 97 LEU QB 25 no 100.0 99.9 1.324 1.325 0.001 9 2 no 0.143 0 0 1 97 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 22 5 no 0.073 0 0 1 99 LEU QB 32 no 100.0 100.0 0.757 0.757 0.000 8 4 no 0.000 0 0 1 99 LEU QD 24 no 45.0 100.0 0.372 0.372 0.000 10 4 no 0.000 0 0 1 105 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 106 VAL QG 6 no 95.0 100.0 0.378 0.378 0.000 22 4 no 0.000 0 0 1 108 ASN QB 15 no 100.0 96.2 0.122 0.127 0.005 12 4 no 0.197 0 0 1 108 ASN QD 31 no 100.0 100.0 0.005 0.005 0.000 8 4 no 0.197 0 0 1 109 GLU QB 33 no 100.0 99.5 0.108 0.108 0.001 7 0 no 0.044 0 0 1 115 SER QB 12 no 100.0 98.1 0.570 0.581 0.011 12 0 no 0.224 0 0 1 116 TRP QB 14 no 100.0 100.0 0.011 0.011 0.000 12 2 no 0.000 0 0 1 117 TRP QB 8 no 100.0 98.6 0.416 0.422 0.006 16 0 no 0.155 0 0 1 118 MET QB 22 no 100.0 100.0 0.180 0.180 0.000 10 2 no 0.000 0 0 1 119 LEU QB 23 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.060 0 0 1 119 LEU QD 1 no 100.0 100.0 1.763 1.763 0.000 30 6 no 0.000 0 0 1 120 ASN QD 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0 1 122 GLU QB 26 no 100.0 99.1 0.713 0.719 0.006 8 0 no 0.213 0 0 stop_ save_
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