NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
468367 | 1a2i | 4291 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1a2i save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 93 _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 0.235 _Stereo_assign_list.Total_e_high_states 84.397 _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 2 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 PRO QB 77 no 100.0 100.0 0.286 0.286 0.000 3 0 no 0.018 0 0 1 5 PRO QD 27 no 100.0 99.9 0.121 0.122 0.000 11 2 no 0.037 0 0 1 7 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 GLY QA 73 no 100.0 100.0 0.426 0.426 0.000 4 3 no 0.000 0 0 1 9 LEU QB 65 no 100.0 99.9 0.683 0.684 0.000 5 2 no 0.047 0 0 1 9 LEU QD 7 no 100.0 100.0 0.114 0.114 0.000 22 1 no 0.000 0 0 1 10 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 10 LYS QG 48 no 100.0 99.9 0.472 0.473 0.000 6 0 no 0.065 0 0 1 12 GLU QB 26 no 100.0 92.2 0.209 0.226 0.018 11 2 no 0.229 0 0 1 12 GLU QG 52 no 100.0 99.3 2.270 2.287 0.017 6 2 no 0.229 0 0 1 15 LYS QB 32 no 100.0 99.6 2.413 2.422 0.009 9 1 no 0.105 0 0 1 16 GLN QB 13 no 100.0 99.5 1.601 1.609 0.008 16 6 no 0.111 0 0 1 16 GLN QE 46 no 100.0 99.9 1.384 1.385 0.001 7 4 no 0.111 0 0 1 16 GLN QG 47 no 100.0 100.0 1.549 1.549 0.000 6 0 no 0.044 0 0 1 17 PRO QB 71 no 85.0 100.0 0.007 0.007 0.000 4 1 no 0.000 0 0 1 18 VAL QG 4 no 100.0 100.0 7.869 7.869 0.000 33 5 no 0.000 0 0 1 19 VAL QG 5 no 100.0 100.0 5.027 5.027 0.000 28 9 no 0.000 0 0 1 20 PHE QB 51 no 100.0 100.0 0.034 0.034 0.000 6 2 no 0.000 0 0 1 20 PHE QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 ASN QB 59 no 100.0 100.0 0.014 0.014 0.000 5 0 no 0.000 0 0 1 21 ASN QD 45 no 90.0 100.0 0.182 0.182 0.000 7 3 no 0.000 0 0 1 22 HIS QB 25 no 100.0 100.0 0.280 0.280 0.000 11 2 no 0.000 0 0 1 25 HIS QB 9 no 100.0 98.6 1.667 1.690 0.023 19 1 no 0.160 0 0 1 26 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 LYS QD 87 no 100.0 100.0 0.036 0.036 0.000 2 0 no 0.000 0 0 1 26 LYS QG 41 no 100.0 100.0 0.088 0.088 0.000 7 0 no 0.009 0 0 1 27 SER QB 86 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.084 0 0 1 28 VAL QG 29 no 100.0 100.0 1.442 1.442 0.000 10 1 no 0.000 0 0 1 29 LYS QB 31 no 100.0 99.9 0.320 0.320 0.000 9 0 no 0.042 0 0 1 31 GLY QA 70 no 100.0 100.0 0.030 0.030 0.000 4 0 no 0.000 0 0 1 32 ASP QB 40 no 100.0 99.2 0.438 0.442 0.004 7 0 no 0.088 0 0 1 33 CYS QB 39 no 100.0 99.4 0.094 0.094 0.001 7 0 no 0.039 0 0 1 34 HIS QB 58 no 100.0 100.0 0.973 0.973 0.000 5 0 no 0.000 0 0 1 35 HIS QB 8 no 100.0 100.0 2.432 2.433 0.001 20 5 no 0.065 0 0 1 36 PRO QD 28 no 100.0 99.4 0.480 0.483 0.003 11 5 no 0.065 0 0 1 37 VAL QG 11 no 100.0 100.0 2.744 2.744 0.000 16 4 no 0.000 0 0 1 38 ASN QB 79 no 55.0 85.0 0.049 0.058 0.009 3 2 no 0.135 0 0 1 42 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0 1 44 ARG QG 49 no 95.0 99.8 1.049 1.052 0.002 6 1 no 0.110 0 0 1 45 LYS QB 57 no 100.0 100.0 0.311 0.311 0.000 5 0 no 0.000 0 0 1 45 LYS QG 64 no 20.0 99.6 0.042 0.042 0.000 5 2 no 0.034 0 0 1 47 GLY QA 56 no 100.0 100.0 3.904 3.905 0.001 5 0 no 0.043 0 0 1 51 CYS QB 22 no 100.0 98.8 0.529 0.535 0.006 11 1 no 0.088 0 0 1 52 HIS QB 44 no 100.0 100.0 0.100 0.100 0.000 7 3 no 0.000 0 0 1 53 ASP QB 38 no 95.0 86.6 0.086 0.099 0.013 7 0 no 0.129 0 0 1 55 MET QB 78 no 100.0 99.3 0.155 0.156 0.001 3 2 no 0.070 0 0 1 55 MET QG 63 no 100.0 99.7 0.383 0.384 0.001 5 2 no 0.070 0 0 1 56 ASP QB 76 no 45.0 100.0 0.173 0.173 0.000 3 0 no 0.000 0 0 1 57 LYS QG 75 no 100.0 100.0 0.170 0.170 0.000 3 0 no 0.000 0 0 1 60 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0 1 64 GLY QA 68 no 100.0 100.0 1.894 1.894 0.000 4 0 no 0.034 0 0 1 65 TYR QB 24 no 100.0 100.0 0.525 0.525 0.000 11 2 no 0.000 0 0 1 66 TYR QB 37 no 100.0 100.0 0.646 0.646 0.000 7 0 no 0.020 0 0 1 68 VAL QG 2 no 100.0 100.0 1.601 1.601 0.000 48 7 no 0.000 0 0 1 69 MET QB 17 no 100.0 99.4 0.306 0.308 0.002 12 2 no 0.060 0 0 1 70 HIS QB 10 no 100.0 97.6 1.289 1.321 0.032 18 3 no 0.185 0 0 1 72 LYS QG 53 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.054 0 0 1 73 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 LYS QB 35 no 100.0 100.0 0.583 0.583 0.000 8 0 no 0.000 0 0 1 75 LYS QG 30 no 90.0 100.0 0.067 0.067 0.000 9 0 no 0.016 0 0 1 76 PHE QB 62 no 100.0 99.6 0.079 0.080 0.000 5 1 no 0.046 0 0 1 77 LYS QB 61 no 100.0 100.0 0.753 0.753 0.000 5 1 no 0.012 0 0 1 77 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 SER QB 15 no 100.0 100.0 1.517 1.517 0.000 14 3 no 0.016 0 0 1 79 CYS QB 19 no 100.0 95.3 0.248 0.261 0.012 12 5 no 0.127 0 0 1 80 VAL QG 1 no 100.0 100.0 2.441 2.441 0.000 56 17 no 0.000 0 0 1 81 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 82 CYS QB 43 no 100.0 100.0 1.789 1.789 0.000 7 1 no 0.000 0 0 1 83 HIS QB 18 no 100.0 100.0 1.542 1.542 0.000 12 3 no 0.000 0 0 1 84 VAL QG 6 no 100.0 100.0 1.663 1.663 0.000 24 4 no 0.000 0 0 1 85 GLU QB 42 no 100.0 98.9 0.430 0.435 0.005 7 1 no 0.069 0 0 1 85 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 86 VAL QG 36 no 100.0 100.0 0.960 0.960 0.000 8 1 no 0.000 0 0 1 88 GLY QA 93 no 85.0 100.0 0.751 0.751 0.000 1 1 no 0.016 0 0 1 90 ASP QB 23 no 100.0 99.1 0.513 0.518 0.005 11 2 no 0.116 0 0 1 93 LYS QB 12 no 100.0 98.2 2.011 2.048 0.037 16 5 no 0.192 0 0 1 95 LYS QB 74 no 100.0 89.2 0.020 0.022 0.002 3 0 no 0.085 0 0 1 95 LYS QG 66 no 100.0 99.5 0.410 0.412 0.002 4 0 no 0.066 0 0 1 96 ASP QB 16 no 100.0 100.0 1.936 1.936 0.000 13 4 no 0.025 0 0 1 97 LEU QB 14 no 100.0 99.5 2.596 2.608 0.013 14 2 no 0.127 0 0 1 97 LEU QD 3 no 100.0 100.0 8.626 8.626 0.000 34 12 no 0.000 0 0 1 99 GLY QA 55 no 100.0 100.0 0.293 0.293 0.000 5 0 no 0.000 0 0 1 101 LYS QB 80 no 100.0 99.5 0.054 0.054 0.000 2 0 no 0.045 0 0 1 101 LYS QG 54 no 100.0 100.0 1.976 1.977 0.000 5 0 no 0.029 0 0 1 103 SER QB 21 no 100.0 98.4 0.203 0.206 0.003 11 0 no 0.090 0 0 1 104 LYS QB 34 no 100.0 100.0 0.692 0.692 0.000 9 2 no 0.000 0 0 1 104 LYS QD 60 no 15.0 98.2 0.017 0.017 0.000 5 1 no 0.079 0 0 1 104 LYS QE 72 no 95.0 100.0 1.008 1.008 0.000 4 2 no 0.020 0 0 1 104 LYS QG 33 no 100.0 100.0 1.775 1.775 0.000 9 2 no 0.023 0 0 1 105 CYS QB 50 no 100.0 100.0 0.309 0.309 0.000 6 2 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Thursday, April 25, 2024 6:15:03 AM GMT (wattos1)