NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
533632 | 2ky9 | 27741 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ky9 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 107 _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 0.308 _Stereo_assign_list.Total_e_high_states 196.616 _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 1 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 3 VAL QG 14 no 100.0 99.9 6.365 6.369 0.004 50 8 no 0.121 0 0 1 4 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 5 SER QB 49 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.081 0 0 1 6 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 6 GLN QE 102 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.082 0 0 1 6 GLN QG 40 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.198 0 0 1 7 VAL QG 6 no 100.0 99.8 12.211 12.239 0.028 62 14 no 0.230 0 0 1 8 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 9 ILE QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 SER QB 48 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.111 0 0 1 13 HIS QB 51 no 35.0 100.0 0.196 0.196 0.000 10 0 no 0.000 0 0 1 14 MET QB 100 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.401 0 0 1 14 MET QG 39 no 100.0 0.0 0.000 0.009 0.009 12 0 no 0.162 0 0 1 15 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 MET QB 47 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.111 0 0 1 18 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0 1 18 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 19 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0 1 21 GLU QB 25 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.103 0 0 1 21 GLU QG 38 no 100.0 0.0 0.000 0.015 0.015 12 0 no 0.238 0 0 1 24 VAL QG 5 no 100.0 100.0 2.420 2.421 0.001 64 16 no 0.081 0 0 1 26 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 28 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 29 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0 1 34 VAL QG 10 no 100.0 99.9 23.296 23.313 0.017 54 12 no 0.205 0 0 1 35 VAL QG 4 no 100.0 100.0 11.767 11.767 0.000 64 16 no 0.000 0 0 1 37 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.000 0 0 1 39 PRO QB 93 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.196 0 0 1 39 PRO QD 18 no 45.0 99.2 0.644 0.650 0.005 24 4 no 0.123 0 0 1 46 VAL QG 15 no 100.0 99.9 8.988 8.998 0.010 46 4 no 0.148 0 0 1 47 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 HIS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 49 HIS QB 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 50 LYS QE 104 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.109 0 0 1 51 TRP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 VAL QG 12 no 100.0 100.0 11.157 11.161 0.004 52 16 no 0.102 0 0 1 53 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 54 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 GLN QE 65 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.097 0 0 1 54 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 56 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 GLU QG 37 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.064 0 0 1 57 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 58 LYS QB 62 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.105 0 0 1 58 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 59 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 LYS QB 44 no 100.0 0.0 0.000 0.013 0.013 12 4 no 0.318 0 0 1 63 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 LEU QB 17 no 100.0 98.7 0.801 0.812 0.010 28 6 no 0.144 0 0 1 65 LEU QD 3 no 100.0 99.9 23.800 23.820 0.019 64 14 no 0.318 0 0 1 66 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 66 GLN QE 84 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.102 0 0 1 67 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 67 PRO QG 60 no 10.0 100.0 0.049 0.049 0.000 8 0 no 0.000 0 0 1 69 ASP QB 46 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.075 0 0 1 70 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0 1 70 GLN QG 36 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.101 0 0 1 71 VAL QG 13 no 100.0 100.0 5.199 5.199 0.000 50 2 no 0.000 0 0 1 72 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 73 LEU QB 16 no 100.0 99.7 0.699 0.701 0.002 32 8 no 0.098 0 0 1 73 LEU QD 2 no 100.0 99.8 8.536 8.550 0.013 68 26 no 0.187 0 0 1 74 GLU QB 35 no 100.0 99.8 2.547 2.551 0.004 12 0 no 0.152 0 0 1 74 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 76 SER QB 58 no 0.0 0.0 0.000 0.006 0.006 8 0 no 0.128 0 0 1 77 HIS QB 33 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.143 0 0 1 80 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 81 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 82 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 83 GLY QA 31 no 15.0 73.1 0.012 0.016 0.004 12 0 no 0.210 0 0 1 87 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.059 0 0 1 88 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0 1 89 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.028 0 0 1 92 GLU QB 81 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.192 0 0 1 93 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 96 VAL QG 7 no 100.0 99.9 12.285 12.294 0.009 60 8 no 0.128 0 0 1 97 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 20 20 no 0.000 0 0 1 98 MET QB 24 no 50.0 99.0 0.529 0.534 0.005 16 0 no 0.161 0 0 1 98 MET QG 20 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0 1 99 VAL QG 8 no 100.0 100.0 14.124 14.129 0.005 60 16 no 0.166 0 0 1 101 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 1 106 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 107 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0 1 108 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 110 VAL QG 9 no 100.0 99.9 9.633 9.643 0.011 56 8 no 0.187 0 0 1 111 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 111 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 113 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.005 0 0 1 114 LYS QE 77 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0 1 114 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 115 TRP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 116 VAL QG 11 no 100.0 99.9 21.481 21.492 0.011 52 16 no 0.154 0 0 1 118 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.058 0 0 1 120 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 120 GLU QG 53 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.165 0 0 1 121 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 121 LEU QD 1 no 100.0 100.0 19.569 19.569 0.000 68 26 no 0.012 0 0 1 122 SER QB 29 no 0.0 0.0 0.000 0.003 0.003 12 0 no 0.151 0 0 1 124 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 124 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 125 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 125 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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