NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
605116 | 2n72 | 25790 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n72 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 59 _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 30 _Stereo_assign_list.Total_e_low_states 0.299 _Stereo_assign_list.Total_e_high_states 67.740 _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 6 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0 1 7 ILE QG 33 no 100.0 100.0 0.096 0.096 0.000 6 0 no 0.000 0 0 1 8 MET QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 11 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 11 LEU QD 8 no 100.0 0.0 0.000 0.025 0.025 14 4 no 0.367 0 0 1 12 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 GLN QB 31 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.207 0 0 1 14 GLN QG 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.108 0 0 1 17 VAL QG 5 no 100.0 99.8 7.457 7.472 0.015 17 4 no 0.201 0 0 1 18 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 20 GLN QB 21 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.136 0 0 1 21 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.039 0 0 1 22 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 GLN QB 57 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.127 0 0 1 26 GLN QB 25 no 100.0 100.0 1.407 1.407 0.001 7 0 no 0.068 0 0 1 26 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 TYR QB 16 no 100.0 100.0 0.398 0.398 0.000 11 5 no 0.006 0 0 1 28 PRO QB 43 no 100.0 99.9 3.434 3.438 0.005 4 0 no 0.174 0 0 1 28 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0 1 30 ASN QB 12 no 100.0 99.2 1.066 1.075 0.009 13 4 no 0.198 0 0 1 30 ASN QD 51 no 100.0 100.0 2.513 2.514 0.001 3 1 no 0.136 0 0 1 31 TYR QB 35 no 100.0 100.0 1.040 1.040 0.000 5 0 no 0.000 0 0 1 32 GLU QB 17 no 100.0 99.5 1.383 1.390 0.007 9 0 no 0.180 0 0 1 33 GLN QB 11 no 100.0 99.7 2.514 2.522 0.007 13 4 no 0.161 0 0 1 34 GLN QB 9 no 100.0 99.7 1.195 1.198 0.003 13 0 no 0.142 0 0 1 34 GLN QE 6 no 100.0 99.4 0.896 0.902 0.006 14 1 no 0.177 0 0 1 34 GLN QG 10 no 100.0 99.9 0.703 0.704 0.001 13 1 no 0.130 0 0 1 35 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 35 GLN QG 4 no 100.0 99.9 1.230 1.230 0.001 17 2 no 0.073 0 0 1 36 ILE QG 20 no 100.0 99.9 3.147 3.149 0.002 8 0 no 0.095 0 0 1 37 LEU QB 7 no 100.0 100.0 2.005 2.006 0.001 14 4 no 0.123 0 0 1 37 LEU QD 2 no 100.0 0.0 0.000 0.003 0.003 22 8 no 0.240 0 0 1 38 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 39 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 41 LEU QD 3 no 100.0 0.0 0.000 0.075 0.075 20 8 no 0.449 0 0 1 42 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 GLN QE 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 GLN QG 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 45 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.089 0 0 1 49 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 MET QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 MET QG 53 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.170 0 0 1 52 GLN QB 24 no 100.0 100.0 2.233 2.233 0.000 7 0 no 0.097 0 0 1 52 GLN QG 48 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.090 0 0 1 56 VAL QG 1 no 100.0 99.8 28.654 28.718 0.064 24 4 no 0.355 0 0 1 57 GLN QB 13 no 100.0 98.4 3.415 3.472 0.057 12 0 no 0.491 0 0 1 57 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0 1 60 GLN QG 34 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.126 0 0 1 61 GLN QG 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.118 0 0 1 62 GLN QG 37 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0 1 65 LEU QB 15 no 100.0 99.9 0.247 0.247 0.000 11 4 no 0.043 0 0 1 65 LEU QD 14 no 100.0 100.0 2.408 2.408 0.000 12 4 no 0.014 0 0 1 67 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0 1 68 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0 stop_ save_
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