NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
447334 | 2kpj | 16557 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kpj save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 82 _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 20 _Stereo_assign_list.Total_e_low_states 0.261 _Stereo_assign_list.Total_e_high_states 32.674 _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 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.102 0 0 1 6 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0 1 7 LYS QB 38 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.179 0 0 1 9 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 PHE QB 23 no 100.0 100.0 0.279 0.279 0.000 8 0 no 0.000 0 0 1 11 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 12 GLU QB 37 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.349 0 0 1 13 ASN QB 8 no 100.0 99.8 0.206 0.207 0.001 12 2 no 0.066 0 0 1 14 LEU QB 48 no 100.0 100.0 0.239 0.239 0.000 5 0 no 0.000 0 0 1 14 LEU QD 3 no 100.0 100.0 6.026 6.026 0.000 23 3 no 0.033 0 0 1 15 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0 1 15 ASN QD 43 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.110 0 0 1 17 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 ILE QG 13 no 100.0 99.9 0.583 0.584 0.001 10 0 no 0.050 0 0 1 20 LYS QB 22 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.156 0 0 1 21 SER QB 35 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.191 0 0 1 22 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 23 LYS QB 34 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.217 0 0 1 25 GLN QB 14 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.111 0 0 1 25 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.049 0 0 1 25 GLN QG 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.038 0 0 1 26 LEU QB 63 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.349 0 0 1 26 LEU QD 6 no 30.0 90.6 0.015 0.017 0.002 13 4 no 0.114 0 0 1 27 GLU QB 33 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.177 0 0 1 27 GLU QG 62 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.249 0 0 1 28 ILE QG 47 no 100.0 100.0 0.070 0.070 0.000 5 0 no 0.000 0 0 1 30 LYS QG 61 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.135 0 0 1 32 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0 1 34 VAL QG 2 no 100.0 100.0 3.377 3.377 0.000 25 4 no 0.030 0 0 1 35 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 PRO QB 44 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.114 0 0 1 37 GLN QB 59 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.159 0 0 1 37 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 PHE QB 11 no 90.0 87.8 0.084 0.096 0.012 11 2 no 0.180 0 0 1 40 ASN QB 31 no 100.0 100.0 0.205 0.205 0.000 6 0 no 0.027 0 0 1 40 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 42 TRP QB 17 no 100.0 100.0 0.133 0.133 0.000 9 2 no 0.021 0 0 1 43 CYS QB 25 no 90.0 95.9 0.087 0.091 0.004 8 2 no 0.214 0 0 1 44 LYS QB 10 no 95.0 96.0 0.415 0.432 0.017 11 2 no 0.193 0 0 1 44 LYS QG 26 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.381 0 0 1 45 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 46 ILE QG 42 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.109 0 0 1 48 ILE QG 49 no 95.0 68.0 0.003 0.004 0.001 5 1 no 0.086 0 0 1 49 PRO QB 19 no 100.0 99.6 1.184 1.188 0.004 9 4 no 0.099 0 0 1 49 PRO QD 7 no 100.0 99.6 1.274 1.279 0.005 12 2 no 0.086 0 0 1 49 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0 1 50 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0 1 51 MET QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0 1 53 LYS QB 15 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.042 0 0 1 54 VAL QG 1 no 100.0 100.0 11.173 11.173 0.000 26 10 no 0.021 0 0 1 55 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0 1 55 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 LEU QB 18 no 100.0 99.7 0.788 0.790 0.003 9 3 no 0.058 0 0 1 57 LEU QD 5 no 100.0 100.0 2.102 2.102 0.000 17 0 no 0.000 0 0 1 59 ASP QB 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0 1 60 TYR QB 21 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.112 0 0 1 61 PHE QB 9 no 100.0 97.3 0.142 0.145 0.004 11 2 no 0.097 0 0 1 62 ASN QB 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0 1 63 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 64 ASN QB 27 no 100.0 98.7 0.115 0.116 0.001 7 0 no 0.088 0 0 1 65 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.051 0 0 1 67 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0 1 68 LEU QB 16 no 100.0 100.0 0.413 0.413 0.000 9 0 no 0.021 0 0 1 68 LEU QD 4 no 100.0 100.0 3.213 3.213 0.000 22 5 no 0.012 0 0 1 69 ILE QG 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0 1 70 GLU QB 56 no 0.0 0.0 0.000 0.040 0.040 4 0 no 0.224 0 0 1 70 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0 1 71 ASP QB 20 no 25.0 99.9 0.093 0.093 0.000 8 0 no 0.030 0 0 1 72 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 LYS QB 55 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.166 0 0 1 73 LYS QG 54 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.193 0 0 1 74 LEU QB 53 no 100.0 87.1 0.163 0.187 0.024 4 0 no 0.186 0 0 1 74 LEU QD 46 no 100.0 100.0 0.030 0.030 0.000 5 0 no 0.000 0 0 1 75 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 79 VAL QG 82 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 80 PRO QD 71 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.032 0 0 1 81 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0 1 82 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 3:19:00 AM GMT (wattos1)