NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
596465 | 2n1o | 25569 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n1o save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 48 _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 19 _Stereo_assign_list.Total_e_low_states 0.014 _Stereo_assign_list.Total_e_high_states 20.684 _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 LEU QD 1 no 57.9 100.0 0.365 0.365 0.000 11 5 no 0.008 0 0 1 2 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 2 PRO QD 45 no 42.1 100.0 0.003 0.003 0.000 1 0 no 0.003 0 0 1 2 PRO QG 44 no 52.6 100.0 0.255 0.255 0.000 1 0 no 0.017 0 0 1 3 PRO QD 29 no 5.3 67.4 0.000 0.000 0.000 3 1 no 0.005 0 0 1 3 PRO QG 43 no 52.6 100.0 0.289 0.289 0.000 1 0 no 0.014 0 0 1 4 GLY QA 42 no 47.4 100.0 0.085 0.085 0.000 1 0 no 0.000 0 0 1 5 TRP QB 14 no 68.4 100.0 0.366 0.366 0.000 5 3 no 0.024 0 0 1 6 GLU QB 13 no 100.0 100.0 0.789 0.789 0.000 5 3 no 0.020 0 0 1 6 GLU QG 33 no 42.1 100.0 0.046 0.046 0.000 2 0 no 0.006 0 0 1 7 LYS QB 22 no 47.4 99.7 0.050 0.050 0.000 4 0 no 0.027 0 0 1 7 LYS QD 26 no 73.7 100.0 0.398 0.398 0.000 3 0 no 0.025 0 0 1 7 LYS QE 25 no 47.4 100.0 0.636 0.636 0.000 3 0 no 0.018 0 0 1 7 LYS QG 21 no 73.7 100.0 0.987 0.987 0.000 4 0 no 0.023 0 0 1 8 ARG QB 6 no 100.0 100.0 0.385 0.385 0.000 9 3 no 0.020 0 0 1 8 ARG QG 41 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0 1 9 MET QG 47 no 5.3 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 10 SER QB 8 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.015 0 0 1 11 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 14 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 15 ARG QB 38 no 68.4 100.0 0.260 0.260 0.000 1 0 no 0.000 0 0 1 16 VAL QG 28 no 57.9 100.0 0.681 0.681 0.000 3 1 no 0.000 0 0 1 17 TYR QB 27 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.006 0 0 1 18 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 19 PHE QB 20 no 68.4 85.6 0.000 0.000 0.000 4 0 no 0.007 0 0 1 20 ASN QB 3 no 100.0 100.0 1.727 1.727 0.000 10 0 no 0.016 0 0 1 21 HIS QB 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 22 ILE QG 37 no 94.7 100.0 1.528 1.528 0.000 1 0 no 0.027 0 0 1 26 SER QB 2 no 21.1 98.7 0.003 0.004 0.000 10 0 no 0.010 0 0 1 27 GLN QB 12 no 100.0 100.0 2.718 2.718 0.000 5 2 no 0.027 0 0 1 28 TRP QB 15 no 47.4 100.0 1.324 1.324 0.000 5 4 no 0.028 0 0 1 29 GLU QB 46 no 100.0 99.9 2.941 2.944 0.003 1 1 no 0.064 0 0 1 30 ARG QB 23 no 57.9 100.0 0.354 0.354 0.000 4 1 no 0.013 0 0 1 30 ARG QG 19 no 57.9 100.0 0.242 0.242 0.000 4 0 no 0.019 0 0 1 31 PRO QB 18 no 63.2 99.9 0.128 0.128 0.000 4 0 no 0.018 0 0 1 31 PRO QD 10 no 52.6 99.2 0.008 0.008 0.000 6 1 no 0.014 0 0 1 31 PRO QG 30 no 15.8 100.0 0.003 0.003 0.000 3 2 no 0.000 0 0 1 32 SER QB 34 no 42.1 100.0 0.298 0.298 0.000 2 2 no 0.004 0 0 2 4 PRO QB 17 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.029 0 0 2 4 PRO QD 11 no 26.3 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0 2 4 PRO QG 9 no 89.5 100.0 0.048 0.048 0.000 6 0 no 0.000 0 0 2 5 PRO QD 32 no 100.0 94.4 0.016 0.017 0.001 2 0 no 0.035 0 0 2 5 PRO QG 36 no 100.0 98.5 0.230 0.234 0.004 1 0 no 0.069 0 0 2 6 LEU QB 7 no 100.0 99.9 3.201 3.204 0.003 8 4 no 0.064 0 0 2 6 LEU QD 4 no 47.4 99.8 0.180 0.180 0.000 10 1 no 0.027 0 0 2 7 PRO QB 31 no 31.6 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0 2 7 PRO QD 5 no 52.6 96.9 0.053 0.055 0.002 9 1 no 0.056 0 0 2 7 PRO QG 16 no 63.2 99.9 0.063 0.063 0.000 4 0 no 0.012 0 0 stop_ save_
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