NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
590836 | 2mps | 18876 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mps save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 98 _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 0.203 _Stereo_assign_list.Total_e_high_states 62.962 _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 7 PRO QD 33 no 100.0 99.6 0.425 0.427 0.002 8 0 no 0.061 0 0 1 10 GLY QA 98 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.140 0 0 1 12 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0 1 18 PRO QB 97 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0 1 18 PRO QD 18 no 100.0 99.7 0.686 0.688 0.002 10 0 no 0.101 0 0 1 25 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 25 LEU QD 20 no 0.0 0.0 0.000 0.002 0.002 10 4 no 0.100 0 0 1 26 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0 1 27 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0 1 27 ARG QG 94 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0 1 30 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 PRO QG 78 no 100.0 99.9 4.401 4.404 0.003 3 0 no 0.081 0 0 1 31 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0 1 31 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 32 LEU QD 41 no 100.0 100.0 2.046 2.046 0.000 7 4 no 0.020 0 0 1 33 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 LEU QD 47 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.133 0 0 1 34 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 34 LYS QG 70 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.206 0 0 1 35 LEU QD 1 no 100.0 100.0 21.717 21.725 0.007 26 1 no 0.164 0 0 1 36 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0 1 39 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0 1 40 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 42 GLN QB 46 no 100.0 100.0 0.490 0.490 0.000 6 0 no 0.000 0 0 1 42 GLN QG 30 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.098 0 0 1 43 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 43 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 49 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0 1 51 VAL QG 29 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.124 0 0 1 52 LEU QD 13 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.064 0 0 1 53 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 TYR QB 28 no 100.0 100.0 2.081 2.082 0.001 8 0 no 0.057 0 0 1 55 LEU QB 5 no 100.0 99.0 0.399 0.403 0.004 15 1 no 0.082 0 0 1 55 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0 1 57 GLN QE 63 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.097 0 0 1 57 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0 1 60 MET QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0 1 62 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 LYS QG 26 no 100.0 98.8 0.979 0.991 0.012 8 0 no 0.157 0 0 1 64 LEU QB 21 no 100.0 99.8 1.298 1.301 0.003 9 0 no 0.097 0 0 1 65 TYR QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0 1 66 ASP QB 10 no 100.0 99.3 0.877 0.884 0.006 13 0 no 0.101 0 0 1 67 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0 1 68 LYS QB 40 no 100.0 99.6 0.734 0.737 0.003 7 0 no 0.151 0 0 1 68 LYS QG 44 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.141 0 0 1 70 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 70 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 72 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.054 0 0 1 74 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0 1 75 CYS QB 36 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.064 0 0 1 77 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 ASN QD 84 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.099 0 0 1 79 LEU QD 7 no 100.0 0.0 0.000 0.009 0.009 14 4 no 0.282 0 0 1 80 LEU QD 15 no 0.0 0.0 0.000 0.005 0.005 12 4 no 0.189 0 0 1 82 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.045 0 0 1 83 LEU QB 8 no 100.0 99.3 1.637 1.648 0.011 14 5 no 0.123 0 0 1 83 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 84 PHE QB 24 no 100.0 98.2 0.869 0.886 0.016 9 2 no 0.168 0 0 1 86 VAL QG 12 no 100.0 100.0 2.914 2.915 0.000 13 6 no 0.041 0 0 1 87 PRO QD 35 no 100.0 99.6 0.102 0.102 0.000 8 4 no 0.041 0 0 1 88 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.056 0 0 1 89 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 91 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 92 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 92 LYS QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 92 LYS QE 9 no 100.0 0.0 0.000 0.005 0.005 14 8 no 0.115 0 0 1 92 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 93 GLU QB 56 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.106 0 0 1 93 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0 1 96 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0 1 97 ILE QG 23 no 100.0 100.0 1.219 1.219 0.000 9 2 no 0.019 0 0 1 101 ILE QG 39 no 100.0 99.9 2.159 2.161 0.003 7 0 no 0.089 0 0 1 102 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 104 ASN QB 34 no 100.0 99.9 1.262 1.263 0.001 8 2 no 0.056 0 0 1 104 ASN QD 2 no 100.0 99.8 5.084 5.094 0.010 20 5 no 0.160 0 0 1 105 LEU QB 22 no 100.0 99.7 1.117 1.121 0.004 9 2 no 0.176 0 0 1 105 LEU QD 3 no 100.0 100.0 1.914 1.915 0.001 19 2 no 0.077 0 0 1 107 VAL QG 81 no 100.0 0.0 0.000 0.024 0.024 2 0 no 0.183 0 0 2 2 GLY QA 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0 2 7 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 9 LEU QB 42 no 100.0 99.5 0.936 0.941 0.005 6 0 no 0.117 0 0 2 9 LEU QD 6 no 0.0 0.0 0.000 0.003 0.003 14 4 no 0.126 0 0 2 10 TRP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 13 LEU QB 11 no 100.0 100.0 4.997 4.998 0.001 13 6 no 0.050 0 0 2 13 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.050 0 0 2 14 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.052 0 0 2 15 PRO QB 51 no 100.0 100.0 1.920 1.920 0.001 5 2 no 0.059 0 0 2 15 PRO QD 16 no 100.0 99.2 0.495 0.499 0.004 11 2 no 0.105 0 0 2 15 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0 2 16 ASP QB 48 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.150 0 0 stop_ save_
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