NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
569995 | 2m7q | 19201 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m7q save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 94 _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 0.356 _Stereo_assign_list.Total_e_high_states 92.632 _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 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 MET QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 5 ASP QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0 1 6 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 7 HIS QB 70 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.096 0 0 1 8 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 LYS QB 13 no 70.0 99.5 0.598 0.601 0.003 12 4 no 0.146 0 0 1 9 LYS QE 76 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.146 0 0 1 10 CYS QB 4 no 100.0 99.3 0.767 0.773 0.005 16 0 no 0.115 0 0 1 11 PRO QD 27 no 65.0 98.9 0.040 0.040 0.000 9 4 no 0.063 0 0 1 11 PRO QG 20 no 100.0 99.9 1.995 1.996 0.001 10 5 no 0.070 0 0 1 12 LEU QB 68 no 100.0 99.9 2.170 2.171 0.001 4 0 no 0.124 0 0 1 12 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.084 0 0 1 13 CYS QB 47 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.136 0 0 1 14 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0 1 15 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 15 LEU QD 6 no 85.0 0.0 0.000 0.007 0.007 16 4 no 0.135 0 0 1 16 MET QG 46 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.143 0 0 1 18 PRO QB 51 no 55.0 99.9 0.082 0.082 0.000 5 4 no 0.026 0 0 1 18 PRO QD 67 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.070 0 0 1 19 PRO QD 32 no 80.0 99.9 0.150 0.150 0.000 8 4 no 0.041 0 0 1 19 PRO QG 90 no 65.0 99.9 0.020 0.020 0.000 2 0 no 0.018 0 0 1 21 TYR QB 45 no 55.0 62.6 0.036 0.057 0.021 6 0 no 0.208 0 0 1 22 ASP QB 10 no 100.0 98.1 0.635 0.648 0.012 14 6 no 0.134 0 0 1 23 GLN QB 36 no 100.0 99.7 2.264 2.272 0.007 7 0 no 0.109 0 0 1 23 GLN QG 89 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0 1 24 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 25 LYS QB 15 no 100.0 99.8 4.402 4.411 0.009 11 4 no 0.134 0 0 1 25 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0 1 25 LYS QG 74 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.088 0 0 1 26 PHE QB 44 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.080 0 0 1 27 GLU QB 43 no 100.0 100.0 0.491 0.491 0.000 6 0 no 0.009 0 0 1 27 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 GLU QG 28 no 90.0 99.7 1.291 1.294 0.003 8 0 no 0.133 0 0 1 29 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0 1 30 VAL QG 2 no 100.0 100.0 16.758 16.764 0.005 32 9 no 0.169 0 0 1 31 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 32 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 HIS QB 17 no 100.0 99.4 1.077 1.083 0.006 10 0 no 0.128 0 0 1 34 TRP QB 18 no 100.0 95.4 1.417 1.485 0.068 10 1 no 0.263 0 0 1 35 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0 1 35 LYS QD 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.158 0 0 1 35 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 VAL QG 3 no 100.0 100.0 6.484 6.487 0.003 22 4 no 0.094 0 0 1 37 CYS QB 59 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.120 0 0 1 38 PRO QD 14 no 100.0 99.7 2.057 2.063 0.007 11 4 no 0.140 0 0 1 38 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0 1 39 MET QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 MET QG 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0 1 40 CYS QB 25 no 100.0 97.4 2.456 2.522 0.066 9 1 no 0.295 0 0 1 41 SER QB 86 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.098 0 0 1 42 GLU QB 24 no 100.0 98.8 0.740 0.749 0.009 9 1 no 0.126 0 0 1 42 GLU QG 40 no 90.0 99.5 0.824 0.827 0.004 6 0 no 0.097 0 0 1 43 GLN QB 23 no 100.0 99.5 2.015 2.026 0.011 9 1 no 0.146 0 0 1 43 GLN QG 19 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.078 0 0 1 44 PHE QB 8 no 100.0 99.8 2.238 2.242 0.004 15 5 no 0.101 0 0 1 45 PRO QB 31 no 100.0 100.0 0.669 0.670 0.000 8 4 no 0.037 0 0 1 45 PRO QD 9 no 100.0 99.9 1.478 1.479 0.001 14 6 no 0.048 0 0 1 45 PRO QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0 1 46 PRO QB 35 no 100.0 99.9 1.087 1.089 0.002 7 0 no 0.073 0 0 1 46 PRO QD 7 no 100.0 100.0 2.412 2.412 0.001 15 4 no 0.055 0 0 1 46 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 47 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 TYR QB 26 no 100.0 100.0 2.266 2.267 0.001 9 3 no 0.072 0 0 1 49 ASP QB 5 no 100.0 98.9 1.543 1.561 0.018 16 2 no 0.257 0 0 1 50 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0 1 50 GLN QE 75 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.086 0 0 1 50 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0 1 51 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 VAL QG 12 no 0.0 0.0 0.000 0.016 0.016 12 2 no 0.159 0 0 1 53 PHE QB 21 no 100.0 99.9 0.147 0.147 0.000 9 0 no 0.037 0 0 1 54 GLU QB 39 no 100.0 99.9 2.129 2.131 0.002 6 0 no 0.133 0 0 1 54 GLU QG 30 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.086 0 0 1 55 ARG QB 34 no 100.0 100.0 2.696 2.697 0.001 7 0 no 0.078 0 0 1 55 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 57 VAL QG 1 no 100.0 100.0 17.461 17.462 0.002 32 7 no 0.073 0 0 1 58 GLN QB 22 no 100.0 99.9 3.458 3.463 0.004 9 1 no 0.093 0 0 1 58 GLN QE 29 no 100.0 99.6 0.353 0.354 0.002 8 3 no 0.075 0 0 1 58 GLN QG 48 no 100.0 100.0 2.584 2.584 0.000 6 1 no 0.002 0 0 1 60 HIS QB 33 no 100.0 99.3 0.861 0.867 0.006 7 0 no 0.136 0 0 1 61 PHE QB 37 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0 1 62 ASP QB 16 no 100.0 99.7 2.127 2.133 0.006 10 0 no 0.260 0 0 1 63 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0 1 63 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0 1 64 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0 1 65 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0 1 66 LEU QD 78 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0 1 67 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0 stop_ save_
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