NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
598605 | 2n8i | 25850 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n8i save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 99 _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 0.207 _Stereo_assign_list.Total_e_high_states 80.048 _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 3 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0 1 4 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 6 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 6 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 ASN QD 94 no 15.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0 1 10 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0 1 10 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 PHE QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.053 0 0 1 13 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 TYR QB 45 no 25.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0 1 16 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 20 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 GLU QG 87 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0 1 21 LEU QD 8 no 100.0 99.8 2.808 2.813 0.005 18 4 no 0.199 0 0 1 23 GLN QE 50 no 5.0 89.9 0.022 0.024 0.002 6 4 no 0.147 0 0 1 23 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 24 GLY QA 28 no 100.0 100.0 0.511 0.511 0.000 9 5 no 0.000 0 0 1 25 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 26 LEU QD 4 no 100.0 99.2 12.376 12.471 0.095 26 8 no 0.448 0 0 1 27 MET QB 16 no 100.0 100.0 1.209 1.210 0.001 13 6 no 0.071 0 0 1 27 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 GLY QA 9 no 100.0 100.0 0.510 0.510 0.000 17 6 no 0.017 0 0 1 29 ARG QD 48 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.214 0 0 1 29 ARG QG 33 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.200 0 0 1 31 LEU QB 11 no 100.0 100.0 2.490 2.490 0.000 16 4 no 0.020 0 0 1 31 LEU QD 3 no 100.0 100.0 10.006 10.006 0.000 29 10 no 0.027 0 0 1 32 TYR QB 21 no 25.0 100.0 0.009 0.009 0.000 10 1 no 0.000 0 0 1 34 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 36 LEU QB 27 no 95.0 100.0 0.036 0.036 0.000 9 4 no 0.000 0 0 1 36 LEU QD 7 no 100.0 99.9 8.522 8.528 0.006 19 6 no 0.144 0 0 1 37 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 38 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 LYS QE 32 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.200 0 0 1 38 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0 1 39 ASN QB 13 no 30.0 100.0 0.002 0.002 0.000 13 0 no 0.000 0 0 1 39 ASN QD 26 no 85.0 99.8 0.207 0.208 0.000 9 3 no 0.097 0 0 1 40 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 LYS QG 64 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0 1 41 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0 1 41 MET QG 31 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.127 0 0 1 43 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 LYS QE 63 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.185 0 0 1 44 VAL QG 5 no 100.0 100.0 5.788 5.788 0.000 25 1 no 0.096 0 0 1 45 LYS QB 72 no 100.0 100.0 0.137 0.137 0.000 3 0 no 0.000 0 0 1 45 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 49 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 GLU QG 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.125 0 0 1 50 TYR QB 23 no 100.0 100.0 0.033 0.033 0.000 10 2 no 0.258 0 0 1 51 PHE QB 12 no 95.0 93.7 0.001 0.001 0.000 16 6 no 0.075 0 0 1 52 LEU QB 15 no 100.0 100.0 0.115 0.115 0.000 13 5 no 0.000 0 0 1 52 LEU QD 17 no 100.0 100.0 2.615 2.615 0.000 12 4 no 0.000 0 0 1 53 ARG QB 14 no 95.0 100.0 0.091 0.091 0.000 13 3 no 0.000 0 0 1 53 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 53 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 LYS QB 38 no 95.0 100.0 0.019 0.019 0.000 7 0 no 0.000 0 0 1 55 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 VAL QG 2 no 100.0 100.0 11.954 11.955 0.001 29 9 no 0.084 0 0 1 58 PHE QB 10 no 100.0 100.0 0.981 0.981 0.000 16 2 no 0.000 0 0 1 59 ASP QB 25 no 75.0 92.7 0.031 0.034 0.002 9 0 no 0.113 0 0 1 61 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 61 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 62 HIS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 ASP QB 22 no 100.0 0.0 0.000 0.005 0.005 10 2 no 0.149 0 0 1 65 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 ARG QG 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.128 0 0 1 69 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 LYS QB 42 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.127 0 0 1 72 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 73 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.062 0 0 1 74 LEU QB 18 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.075 0 0 1 74 LEU QD 1 no 100.0 99.6 9.399 9.438 0.038 44 10 no 0.215 0 0 1 76 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 GLU QG 76 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.193 0 0 1 78 TYR QB 35 no 100.0 99.5 1.430 1.437 0.007 8 1 no 0.203 0 0 1 79 GLN QE 53 no 15.0 93.8 0.015 0.016 0.001 4 0 no 0.111 0 0 1 79 GLN QG 40 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0 1 80 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 81 VAL QG 6 no 100.0 99.9 8.514 8.525 0.011 22 0 no 0.261 0 0 1 82 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 82 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 89 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 91 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 98 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 LEU QD 37 no 90.0 6.2 0.000 0.001 0.001 7 0 no 0.111 0 0 stop_ save_
Contact the webmaster for help, if required. Monday, May 27, 2024 8:22:21 AM GMT (wattos1)