NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
431881 | 2jr5 | 15320 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jr5 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 95 _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 0.318 _Stereo_assign_list.Total_e_high_states 22.925 _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 TYR QB 92 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.187 0 0 1 5 GLU QB 34 no 90.0 0.0 0.000 0.003 0.003 8 4 no 0.082 0 0 1 5 GLU QG 16 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.141 0 0 1 6 GLN QB 12 no 60.0 99.6 0.136 0.136 0.001 12 2 no 0.057 0 0 1 6 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 7 LYS QG 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.112 0 0 1 9 ARG QG 49 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0 1 10 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 LYS QB 91 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0 1 12 TRP QB 37 no 100.0 93.6 0.126 0.134 0.009 7 0 no 0.237 0 0 1 16 ARG QB 90 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.145 0 0 1 18 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0 1 18 MET QG 15 no 0.0 0.0 0.000 0.004 0.004 10 4 no 0.222 0 0 1 19 LEU QB 76 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.097 0 0 1 19 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 GLU QG 75 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.096 0 0 1 21 LEU QB 33 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.222 0 0 1 21 LEU QD 8 no 85.0 99.3 0.474 0.477 0.004 15 3 no 0.129 0 0 1 22 ASP QB 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0 1 23 VAL QG 26 no 60.0 100.0 0.772 0.772 0.000 8 0 no 0.000 0 0 1 24 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0 1 26 MET QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 PRO QB 95 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 27 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 PRO QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 GLU QB 30 no 100.0 94.5 0.612 0.648 0.035 8 2 no 0.311 0 0 1 30 GLU QG 11 no 100.0 71.9 0.148 0.206 0.058 12 2 no 0.311 0 0 1 31 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.100 0 0 1 32 CYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 PHE QB 25 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.111 0 0 1 34 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 LEU QD 2 no 65.0 99.5 0.086 0.087 0.000 32 11 no 0.068 0 0 1 38 GLU QB 39 no 100.0 97.4 0.235 0.241 0.006 7 2 no 0.106 0 0 1 38 GLU QG 29 no 100.0 0.0 0.000 0.005 0.005 8 2 no 0.093 0 0 1 39 SER QB 71 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.122 0 0 1 40 GLU QB 40 no 100.0 78.9 0.004 0.006 0.001 7 3 no 0.087 0 0 1 40 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 41 GLN QB 45 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.187 0 0 1 41 GLN QG 84 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.250 0 0 1 42 ASP QB 44 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.098 0 0 1 43 ASP QB 28 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.065 0 0 1 44 PHE QB 31 no 20.0 100.0 0.000 0.000 0.000 8 3 no 0.000 0 0 1 45 VAL QG 4 no 5.0 100.0 0.017 0.017 0.000 22 4 no 0.006 0 0 1 47 LEU QB 20 no 80.0 99.2 0.214 0.216 0.002 9 3 no 0.101 0 0 1 47 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 48 LEU QB 53 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0 1 48 LEU QD 1 no 20.0 99.3 0.012 0.012 0.000 35 5 no 0.037 0 0 1 49 GLU QB 69 no 100.0 100.0 0.120 0.120 0.000 4 0 no 0.000 0 0 1 49 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 SER QB 67 no 75.0 91.1 0.130 0.143 0.013 4 0 no 0.276 0 0 1 52 ASP QB 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.121 0 0 1 53 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 55 LEU QB 43 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.208 0 0 1 55 LEU QD 7 no 100.0 100.0 4.389 4.391 0.002 15 2 no 0.149 0 0 1 56 PHE QB 19 no 95.0 89.9 0.028 0.031 0.003 9 3 no 0.099 0 0 1 58 TRP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 VAL QG 9 no 100.0 100.0 5.254 5.255 0.000 14 0 no 0.079 0 0 1 60 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 MET QG 81 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.182 0 0 1 62 HIS QB 24 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.079 0 0 1 63 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0 1 64 ARG QB 38 no 45.0 93.4 0.041 0.044 0.003 7 2 no 0.150 0 0 1 64 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 65 CYS QB 61 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0 1 66 GLU QB 18 no 100.0 99.9 0.361 0.362 0.000 9 2 no 0.051 0 0 1 66 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.051 0 0 1 67 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.019 0 0 1 68 LEU QB 60 no 100.0 98.4 0.389 0.395 0.006 4 0 no 0.139 0 0 1 68 LEU QD 23 no 100.0 100.0 0.003 0.003 0.000 8 0 no 0.094 0 0 1 69 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 LEU QB 36 no 100.0 99.8 2.473 2.479 0.006 7 0 no 0.168 0 0 1 70 LEU QD 3 no 100.0 100.0 2.507 2.508 0.000 25 6 no 0.030 0 0 1 73 MET QG 14 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.100 0 0 1 74 VAL QG 5 no 95.0 100.0 1.250 1.250 0.000 18 1 no 0.021 0 0 1 75 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0 1 76 LYS QB 10 no 100.0 99.9 0.735 0.736 0.000 13 5 no 0.068 0 0 1 76 LYS QE 35 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.103 0 0 1 76 LYS QG 13 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.103 0 0 1 77 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 78 VAL QG 6 no 20.0 99.9 0.031 0.031 0.000 16 3 no 0.017 0 0 1 80 HIS QB 58 no 15.0 95.5 0.036 0.038 0.002 4 0 no 0.129 0 0 1 81 ASN QD 52 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.055 0 0 1 82 LEU QB 41 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.198 0 0 1 82 LEU QD 17 no 45.0 99.7 0.074 0.074 0.000 9 0 no 0.060 0 0 1 84 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 84 LYS QG 57 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.287 0 0 1 85 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.055 0 0 1 86 ARG QB 22 no 100.0 99.2 1.946 1.963 0.016 8 0 no 0.194 0 0 1 86 ARG QG 56 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.180 0 0 1 87 LEU QB 21 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.098 0 0 1 87 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 88 GLU QG 54 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.321 0 0 stop_ save_
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