NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
523063 | 2lfl | 17779 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfl save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 48 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 2.1 _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 0.538 _Stereo_assign_list.Total_e_high_states 12.438 _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 3 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0 1 5 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0 1 6 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0 1 9 PRO QD 28 no 100.0 0.0 0.000 0.030 0.030 4 0 no 0.377 0 0 1 9 PRO QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 TRP QB 7 no 100.0 0.0 0.000 0.138 0.138 8 0 no 0.942 0 4 1 13 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0 1 14 GLU QB 34 no 100.0 99.8 0.343 0.343 0.001 3 0 no 0.109 0 0 1 14 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 15 PRO QD 33 yes 100.0 62.3 0.160 0.256 0.097 3 0 no 0.654 0 3 1 17 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0 1 19 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 CYS QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0 1 21 LYS QB 24 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0 1 23 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0 1 23 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 ARG QG 14 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.117 0 0 1 27 TYR QB 10 no 100.0 100.0 0.595 0.595 0.000 7 0 no 0.029 0 0 1 28 TYR QB 2 no 100.0 99.8 1.106 1.109 0.003 11 0 no 0.133 0 0 1 29 CYS QB 16 no 100.0 100.0 0.026 0.026 0.000 5 1 no 0.314 0 0 1 30 MET QB 38 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0 1 30 MET QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0 1 32 ASN QB 37 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.096 0 0 1 34 CYS QB 21 no 100.0 92.8 2.598 2.799 0.202 4 0 no 0.673 0 3 1 35 LYS QB 13 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.141 0 0 1 35 LYS QE 31 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.142 0 0 1 35 LYS QG 3 no 0.0 0.0 0.000 0.005 0.005 10 4 no 0.142 0 0 1 36 VAL QG 1 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.070 0 0 1 40 CYS QB 20 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.119 0 0 1 41 TYR QB 12 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.141 0 0 1 44 GLY QA 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0 1 45 TYR QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 46 SER QB 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0 1 47 ARG QB 9 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.071 0 0 1 47 ARG QD 15 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.071 0 0 1 48 MET QB 4 no 100.0 99.5 0.995 1.000 0.005 9 0 no 0.120 0 0 1 48 MET QG 18 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0 1 49 GLY QA 32 no 100.0 100.0 1.636 1.637 0.001 3 0 no 0.044 0 0 1 51 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 ARG QG 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 54 ASN QB 5 no 100.0 100.0 1.724 1.724 0.000 9 2 no 0.024 0 0 1 54 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 55 CYS QB 8 no 100.0 98.9 2.718 2.748 0.030 8 1 no 0.314 0 0 1 56 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 stop_ save_
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