NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
378197 | 1gxe | 5014 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gxe save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 68 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 5.9 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 10.393 _Stereo_assign_list.Total_e_high_states 44.760 _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 11 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 1 11 GLN QE 48 no 40.0 98.2 0.034 0.035 0.001 4 1 no 0.035 0 0 1 11 GLN QG 29 no 100.0 100.0 0.009 0.009 0.000 5 1 no 0.131 0 0 1 12 GLU QB 47 no 100.0 100.0 0.068 0.068 0.000 4 0 no 0.000 0 0 1 14 PRO QB 64 no 100.0 100.0 0.011 0.011 0.000 2 0 no 0.118 0 0 1 17 HIS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 LEU QB 26 no 100.0 100.0 0.006 0.006 0.000 6 0 no 0.130 0 0 1 18 LEU QD 12 no 100.0 91.1 1.220 1.340 0.119 8 0 no 0.440 0 0 1 19 ASP QB 25 no 30.0 100.0 0.010 0.010 0.000 6 0 no 0.005 0 0 1 26 ASP QB 27 no 30.0 100.0 0.051 0.051 0.000 6 4 no 0.015 0 0 1 29 VAL QG 28 no 100.0 100.0 0.517 0.517 0.000 5 0 no 0.000 0 0 1 30 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 ASN QB 24 no 100.0 98.7 0.098 0.099 0.001 6 0 no 0.069 0 0 1 36 LEU QB 23 no 30.0 99.7 0.067 0.067 0.000 6 0 no 0.032 0 0 1 36 LEU QD 5 no 100.0 95.7 3.654 3.817 0.163 12 0 no 0.502 0 2 1 38 LEU QB 22 no 30.0 8.6 0.000 0.001 0.001 6 0 no 0.048 0 0 1 38 LEU QD 10 no 100.0 89.0 3.276 3.679 0.403 9 0 yes 0.763 0 10 1 39 ASP QB 44 no 100.0 100.0 0.737 0.738 0.000 4 0 no 0.028 0 0 1 40 VAL QG 17 no 40.0 16.6 0.059 0.358 0.298 7 0 no 0.646 0 5 1 43 SER QB 43 no 100.0 99.5 0.042 0.042 0.000 4 0 no 0.021 0 0 1 44 GLY QA 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 ASP QB 9 no 100.0 99.8 0.103 0.104 0.000 9 0 no 0.026 0 0 1 46 PRO QB 62 no 100.0 99.6 0.253 0.254 0.001 2 0 no 0.056 0 0 1 48 PRO QB 68 no 100.0 100.0 2.404 2.405 0.001 1 0 no 0.051 0 0 1 48 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 VAL QG 6 no 100.0 69.7 0.284 0.408 0.123 11 2 no 0.480 0 0 1 51 ILE QG 51 no 30.0 100.0 0.072 0.072 0.000 3 0 no 0.007 0 0 1 52 TRP QB 16 no 100.0 100.0 0.564 0.564 0.000 7 0 no 0.000 0 0 1 53 GLN QE 67 no 90.0 0.9 0.000 0.011 0.011 1 0 no 0.329 0 0 1 60 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 63 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 ARG QB 50 no 100.0 96.2 0.056 0.058 0.002 4 2 no 0.053 0 0 1 66 PRO QD 49 no 100.0 98.0 0.109 0.111 0.002 4 2 no 0.053 0 0 1 68 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 PRO QB 60 no 100.0 100.0 1.139 1.139 0.000 2 0 no 0.000 0 0 1 71 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 GLU QB 38 no 60.0 100.0 0.101 0.101 0.000 4 0 no 0.016 0 0 1 82 PHE QB 11 no 40.0 95.8 0.076 0.079 0.003 8 0 no 0.136 0 0 1 94 VAL QG 66 no 50.0 100.0 0.362 0.362 0.000 1 0 no 0.000 0 0 1 95 ARG QB 59 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 96 VAL QG 37 no 100.0 69.6 0.430 0.618 0.188 4 0 no 0.661 0 2 1 100 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 101 ASP QB 35 no 40.0 100.0 0.050 0.050 0.000 4 0 no 0.000 0 0 1 102 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 107 VAL QG 3 no 100.0 98.5 0.818 0.831 0.013 14 0 no 0.202 0 0 1 112 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 113 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 114 ASP QB 33 no 10.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0 1 115 GLU QB 13 no 100.0 99.0 0.595 0.601 0.006 8 2 no 0.138 0 0 1 115 GLU QG 65 no 40.0 99.0 0.063 0.064 0.001 2 1 no 0.077 0 0 1 117 VAL QG 15 no 70.0 100.0 0.028 0.028 0.000 7 0 no 0.000 0 0 1 118 TYR QB 14 no 20.0 64.4 0.024 0.038 0.013 7 0 no 0.105 0 0 1 120 VAL QG 1 no 100.0 58.2 3.079 5.292 2.213 27 6 yes 1.500 10 10 1 122 VAL QG 32 no 80.0 39.1 0.019 0.049 0.030 4 0 no 0.491 0 0 1 124 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 126 VAL QG 4 no 100.0 100.0 3.269 3.269 0.000 13 4 no 0.000 0 0 1 127 GLY QA 31 no 100.0 100.0 0.047 0.047 0.000 4 0 no 0.278 0 0 1 130 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 130 GLN QE 54 no 10.0 100.0 0.021 0.021 0.000 2 0 no 0.000 0 0 1 131 VAL QG 7 no 80.0 77.4 0.461 0.596 0.135 11 3 yes 1.294 10 10 1 132 ASN QB 20 no 40.0 48.8 0.004 0.009 0.005 6 0 no 0.086 0 0 1 133 LEU QB 18 no 100.0 100.0 1.537 1.537 0.000 7 3 no 0.015 0 0 1 133 LEU QD 19 no 100.0 100.0 0.163 0.163 0.000 6 0 no 0.000 0 0 1 135 VAL QG 8 no 100.0 24.8 2.196 8.855 6.659 9 0 yes 2.300 26 28 1 136 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 137 VAL QG 2 no 100.0 100.0 6.163 6.163 0.000 15 3 no 0.000 0 0 1 139 ASP QB 52 no 10.0 98.5 0.012 0.012 0.000 2 0 no 0.042 0 0 stop_ save_
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