NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
449485 | 2ov6 | 15046 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ov6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 66 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 1.5 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 4.196 _Stereo_assign_list.Total_e_high_states 69.804 _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 MET QB 61 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.076 0 0 1 3 LEU QD 60 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.144 0 0 1 5 VAL QG 8 no 0.0 0.0 0.000 0.051 0.051 8 0 no 0.342 0 0 1 7 GLY QA 59 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.286 0 0 1 8 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0 1 15 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 ILE QG 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0 1 22 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 24 TYR QB 4 no 100.0 99.9 4.942 4.947 0.005 10 0 no 0.170 0 0 1 24 TYR QD 28 no 70.0 38.5 2.427 6.302 3.875 4 0 yes 2.987 12 14 1 27 PRO QB 54 no 100.0 100.0 0.528 0.528 0.000 2 0 no 0.026 0 0 1 27 PRO QD 53 no 100.0 100.0 0.654 0.654 0.000 2 0 no 0.000 0 0 1 27 PRO QG 66 no 100.0 100.0 0.670 0.670 0.000 1 0 no 0.000 0 0 1 28 ASP QB 14 no 100.0 100.0 0.609 0.609 0.000 6 0 no 0.011 0 0 1 29 ILE QG 65 no 100.0 100.0 0.429 0.429 0.000 1 0 no 0.000 0 0 1 30 PRO QB 52 no 100.0 100.0 0.772 0.772 0.000 2 0 no 0.000 0 0 1 30 PRO QD 51 no 100.0 100.0 0.806 0.806 0.000 2 0 no 0.000 0 0 1 30 PRO QG 36 no 100.0 100.0 0.843 0.843 0.000 3 0 no 0.000 0 0 1 36 VAL QG 27 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.129 0 0 1 39 VAL QG 17 no 100.0 100.0 2.894 2.894 0.000 5 0 no 0.000 0 0 1 40 LEU QB 64 no 100.0 100.0 0.570 0.570 0.000 1 0 no 0.000 0 0 1 41 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 ASP QB 6 no 100.0 99.9 1.233 1.234 0.001 9 0 no 0.050 0 0 1 43 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 1 46 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 LEU QB 11 no 100.0 99.8 0.612 0.613 0.001 7 0 no 0.071 0 0 1 50 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 HIS QB 5 no 100.0 93.0 1.293 1.391 0.098 9 0 no 0.451 0 0 1 52 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 ASN QD 7 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.088 0 0 1 54 ASP QB 24 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0 1 57 ASN QB 10 no 100.0 99.0 2.415 2.440 0.025 8 4 no 0.407 0 0 1 57 ASN QD 1 no 100.0 96.6 0.978 1.012 0.035 16 4 no 0.407 0 0 1 58 LEU QB 63 no 100.0 98.6 0.805 0.817 0.011 1 0 no 0.339 0 0 1 58 LEU QD 13 no 100.0 99.2 2.410 2.429 0.018 6 0 no 0.355 0 0 1 59 PRO QB 23 no 100.0 99.2 1.107 1.116 0.009 4 0 no 0.220 0 0 1 59 PRO QD 35 no 100.0 100.0 0.290 0.290 0.000 3 0 no 0.000 0 0 1 59 PRO QG 46 no 100.0 100.0 1.782 1.782 0.000 2 0 no 0.000 0 0 1 61 VAL QG 34 no 100.0 100.0 3.940 3.941 0.001 3 0 no 0.048 0 0 1 63 ARG QB 37 no 100.0 100.0 0.564 0.564 0.000 3 2 no 0.000 0 0 1 63 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 ARG QG 16 no 100.0 99.7 2.392 2.401 0.008 6 2 no 0.157 0 0 1 63 ARG QH2 32 no 90.0 99.4 1.671 1.681 0.010 4 2 no 0.243 0 0 1 64 LYS QB 33 no 100.0 100.0 1.668 1.668 0.000 3 0 no 0.000 0 0 1 65 ASN QB 18 no 100.0 100.0 2.958 2.958 0.000 5 1 no 0.000 0 0 1 65 ASN QD 2 no 100.0 100.0 7.030 7.030 0.000 14 1 no 0.006 0 0 1 66 LEU QB 44 no 100.0 100.0 0.807 0.807 0.000 2 0 no 0.000 0 0 1 66 LEU QD 9 no 100.0 100.0 9.183 9.187 0.004 8 2 no 0.086 0 0 1 67 ASN QB 12 no 100.0 100.0 0.844 0.844 0.000 7 3 no 0.002 0 0 1 67 ASN QD 3 no 100.0 100.0 2.442 2.442 0.000 12 7 no 0.023 0 0 1 68 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 71 GLN QB 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0 1 71 GLN QE 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 PRO QG 62 no 100.0 98.6 0.616 0.624 0.009 1 0 no 0.133 0 0 1 74 VAL QG 42 no 100.0 100.0 0.264 0.264 0.000 2 0 no 0.000 0 0 1 77 LEU QB 20 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.109 0 0 1 77 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 TRP QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 101 LYS QB 19 no 100.0 100.0 2.159 2.159 0.000 4 0 no 0.000 0 0 stop_ save_
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