NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
450181 | 2pxg | 6797 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2pxg save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 74 _Stereo_assign_list.Swap_count 20 _Stereo_assign_list.Swap_percentage 27.0 _Stereo_assign_list.Deassign_count 11 _Stereo_assign_list.Deassign_percentage 14.9 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 74.089 _Stereo_assign_list.Total_e_high_states 290.010 _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 5 GLY QA 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 1 11 PRO QD 68 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.108 0 0 1 13 TYR QD 67 no 80.0 99.7 0.069 0.069 0.000 2 0 no 0.060 0 0 1 14 GLN QB 39 yes 100.0 97.8 1.437 1.469 0.032 3 0 no 0.454 0 0 1 14 GLN QG 66 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.201 0 0 1 17 LEU QB 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0 1 17 LEU QD 38 no 55.0 37.6 0.030 0.079 0.050 3 0 no 0.738 0 4 1 18 ILE QG 64 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.262 0 0 1 20 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0 1 23 VAL QG 1 no 100.0 81.6 13.967 17.115 3.149 22 7 yes 2.331 1 2 1 24 GLU QB 34 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.240 0 0 1 25 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 LEU QB 11 yes 100.0 85.4 1.651 1.932 0.281 8 2 no 0.989 0 7 1 26 LEU QD 2 no 100.0 100.0 4.567 4.567 0.000 21 9 no 0.000 0 0 1 27 GLN QB 33 yes 100.0 98.3 0.726 0.738 0.013 4 0 no 0.280 0 0 1 28 VAL QG 16 no 100.0 100.0 2.151 2.151 0.000 7 3 no 0.000 0 0 1 30 GLN QB 61 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.194 0 0 1 32 LYS QG 60 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.217 0 0 1 33 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0 1 34 GLN QB 20 yes 100.0 99.8 1.748 1.750 0.003 5 0 no 0.119 0 0 1 34 GLN QG 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.075 0 0 1 35 VAL QG 4 no 100.0 100.0 1.008 1.008 0.000 14 4 no 0.000 0 0 1 38 LEU QB 13 yes 100.0 100.0 4.035 4.037 0.001 7 0 no 0.060 0 0 1 38 LEU QD 32 no 100.0 100.0 1.306 1.306 0.000 4 0 no 0.000 0 0 1 39 LEU QB 8 yes 100.0 99.2 5.200 5.243 0.043 10 3 no 0.252 0 0 1 39 LEU QD 3 no 100.0 54.9 25.460 46.363 20.903 16 7 yes 5.822 20 25 1 42 PRO QD 31 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.098 0 0 1 42 PRO QG 73 yes 100.0 99.6 0.507 0.509 0.002 1 0 no 0.107 0 0 1 43 SER QB 57 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0 1 45 PRO QD 30 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.152 0 0 1 47 PRO QD 29 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.110 0 0 1 47 PRO QG 56 yes 100.0 100.0 1.950 1.950 0.001 2 0 no 0.073 0 0 1 48 PHE QB 37 yes 100.0 99.2 1.630 1.643 0.013 3 0 no 0.192 0 0 1 48 PHE QD 55 no 100.0 99.3 1.617 1.629 0.012 2 0 no 0.199 0 0 1 49 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0 1 51 GLN QB 28 yes 100.0 99.0 1.750 1.768 0.018 4 0 no 0.293 0 0 1 51 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0 1 52 ARG QB 6 yes 95.0 26.7 1.788 6.692 4.904 12 3 yes 3.036 19 20 1 52 ARG QG 17 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.113 0 0 1 53 TRP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 54 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0 1 55 TYR QB 50 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.116 0 0 1 55 TYR QE 72 no 70.0 22.7 0.159 0.703 0.544 1 0 yes 1.627 5 10 1 57 SER QB 27 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.214 0 0 1 60 ARG QB 49 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0 1 61 VAL QG 19 no 100.0 100.0 2.545 2.545 0.000 5 0 no 0.000 0 0 1 62 ASP QB 26 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0 1 64 LEU QD 25 no 65.0 100.0 0.082 0.082 0.000 4 0 no 0.000 0 0 1 68 GLU QB 48 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.263 0 0 1 69 ILE QG 10 yes 90.0 23.0 1.594 6.940 5.346 8 1 yes 4.413 16 28 1 71 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 PHE QD 74 yes 100.0 100.0 1.056 1.056 0.000 1 1 no 0.000 0 0 1 72 PHE QE 35 yes 100.0 100.0 13.163 13.165 0.003 4 2 no 0.207 0 0 1 74 VAL QG 7 no 100.0 54.4 6.558 12.057 5.499 11 1 no 0.045 0 0 1 75 PHE QB 18 yes 100.0 100.0 3.511 3.512 0.001 5 0 no 0.097 0 0 1 75 PHE QD 9 no 50.0 9.1 1.655 18.195 16.540 8 1 yes 3.967 48 61 1 75 PHE QE 40 no 50.0 37.6 0.303 0.806 0.503 3 2 yes 1.076 2 10 1 76 PHE QB 46 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.076 0 0 1 76 PHE QD 14 no 100.0 100.0 30.930 30.941 0.010 7 2 no 0.252 0 0 1 76 PHE QE 15 no 100.0 100.0 50.883 50.886 0.002 7 3 no 0.145 0 0 1 80 GLN QB 24 yes 100.0 99.6 2.354 2.364 0.010 4 0 no 0.218 0 0 1 81 VAL QG 5 no 100.0 100.0 4.136 4.136 0.000 13 5 no 0.000 0 0 1 82 VAL QG 12 no 100.0 100.0 11.130 11.130 0.000 7 0 no 0.000 0 0 1 83 ARG QB 45 yes 100.0 100.0 1.198 1.199 0.000 2 0 no 0.060 0 0 1 84 TRP QB 44 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.330 0 0 1 86 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0 1 88 TYR QB 23 no 100.0 0.0 0.000 1.652 1.652 4 0 yes 2.289 9 17 1 88 TYR QD 36 yes 95.0 78.2 0.264 0.338 0.074 3 0 yes 1.214 1 1 1 88 TYR QE 71 yes 90.0 90.2 6.338 7.030 0.692 2 2 yes 1.645 2 2 1 89 PHE QD 70 no 60.0 27.5 5.173 18.837 13.664 2 2 yes 4.997 27 27 1 90 PRO QD 22 yes 100.0 95.0 0.294 0.309 0.015 4 0 no 0.239 0 0 1 101 PRO QD 42 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.219 0 0 1 105 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0 1 117 GLY QA 21 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.225 0 0 stop_ save_
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