NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
545753 | 2rsm | 11491 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rsm save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 109 _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 0.226 _Stereo_assign_list.Total_e_high_states 141.055 _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 9 TRP QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0 1 12 ARG QB 79 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.089 0 0 1 13 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0 1 14 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0 1 14 GLN QE 21 no 85.0 98.7 0.247 0.250 0.003 11 0 no 0.082 0 0 1 15 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0 1 16 LYS QB 84 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.067 0 0 1 16 LYS QG 50 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.070 0 0 1 17 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 PRO QD 15 no 100.0 99.7 1.872 1.877 0.005 13 4 no 0.085 0 0 1 20 LEU QB 75 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.068 0 0 1 21 PHE QB 55 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.055 0 0 1 22 PRO QD 18 no 100.0 99.6 0.539 0.541 0.002 12 4 no 0.055 0 0 1 24 MET QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 SER QB 104 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.085 0 0 1 29 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 31 VAL QG 73 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.088 0 0 1 34 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0 1 36 ASP QB 47 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.092 0 0 1 37 TYR QB 30 no 100.0 99.5 0.976 0.981 0.005 9 4 no 0.077 0 0 1 38 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0 1 38 PRO QD 39 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.067 0 0 1 40 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 LEU QD 28 no 100.0 100.0 7.208 7.211 0.003 9 0 no 0.083 0 0 1 41 LEU QB 54 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.066 0 0 1 41 LEU QD 46 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.087 0 0 1 42 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0 1 42 PRO QD 53 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.066 0 0 1 43 LEU QD 27 no 0.0 0.0 0.000 0.005 0.005 10 4 no 0.086 0 0 1 44 ASN QB 5 no 100.0 99.8 4.148 4.156 0.008 23 10 no 0.079 0 0 1 44 ASN QD 19 no 100.0 99.7 1.420 1.425 0.005 12 6 no 0.084 0 0 1 45 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0 1 45 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 GLU QB 22 no 100.0 99.8 0.957 0.959 0.002 11 5 no 0.066 0 0 1 48 LEU QB 36 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.063 0 0 1 48 LEU QD 7 no 100.0 99.9 10.833 10.843 0.010 21 7 no 0.084 0 0 1 49 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0 1 49 GLU QG 49 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.062 0 0 1 50 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 GLU QG 67 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0 1 51 GLN QB 100 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0 1 51 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 PHE QB 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0 1 53 VAL QG 24 no 100.0 99.9 1.904 1.906 0.003 10 2 no 0.075 0 0 1 54 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0 1 54 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0 1 57 GLY QA 64 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.078 0 0 1 65 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 ASN QB 86 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.059 0 0 1 68 ASN QD 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0 1 69 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.067 0 0 1 70 VAL QG 4 no 100.0 99.9 4.869 4.873 0.004 23 4 no 0.116 0 0 1 71 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0 1 72 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 72 LEU QD 1 no 100.0 99.9 10.593 10.600 0.007 28 8 no 0.090 0 0 1 73 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.020 0 0 1 73 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.057 0 0 1 73 LYS QG 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0 1 74 HIS QB 11 no 100.0 0.0 0.000 0.002 0.002 16 6 no 0.061 0 0 1 75 VAL QG 6 no 100.0 100.0 27.006 27.015 0.009 21 6 no 0.099 0 0 1 76 PRO QB 56 no 100.0 99.0 0.511 0.516 0.005 5 1 no 0.079 0 0 1 76 PRO QG 40 no 100.0 99.8 3.006 3.012 0.006 7 1 no 0.066 0 0 1 77 SER QB 17 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.071 0 0 1 78 GLY QA 62 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.077 0 0 1 79 ILE QG 16 no 100.0 99.9 2.078 2.079 0.002 12 2 no 0.065 0 0 1 80 VAL QG 10 no 100.0 99.9 7.135 7.142 0.008 16 2 no 0.102 0 0 1 81 VAL QG 8 no 100.0 99.8 10.033 10.053 0.019 20 3 no 0.121 0 0 1 82 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 82 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 84 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 GLN QB 25 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.075 0 0 1 85 GLN QE 38 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.069 0 0 1 85 GLN QG 44 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.078 0 0 1 87 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 88 SER QB 37 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.064 0 0 1 89 VAL QG 12 no 100.0 99.8 1.184 1.187 0.003 15 2 no 0.079 0 0 1 90 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 91 GLN QB 14 no 100.0 98.4 0.576 0.586 0.009 14 4 no 0.074 0 0 1 91 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 ASN QB 29 no 100.0 100.0 1.853 1.854 0.001 9 2 no 0.056 0 0 1 92 ASN QD 52 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.059 0 0 1 93 ARG QD 82 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.079 0 0 1 93 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.093 0 0 1 94 LYS QB 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.051 0 0 1 94 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0 1 95 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0 1 97 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 97 ARG QG 51 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.084 0 0 1 98 LYS QB 90 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.046 0 0 1 98 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 VAL QG 9 no 100.0 100.0 19.059 19.067 0.008 19 5 no 0.078 0 0 1 100 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 100 LEU QD 3 no 100.0 100.0 9.807 9.812 0.005 23 2 no 0.088 0 0 1 101 GLN QB 41 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.075 0 0 1 101 GLN QE 13 no 95.0 99.3 0.871 0.877 0.006 15 6 no 0.086 0 0 1 101 GLN QG 35 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.084 0 0 1 102 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0 1 102 GLU QG 32 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.067 0 0 1 103 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0 1 103 LYS QE 85 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.070 0 0 1 103 LYS QG 34 no 0.0 0.0 0.000 0.004 0.004 8 2 no 0.078 0 0 1 104 VAL QG 2 no 100.0 100.0 10.974 10.975 0.001 25 2 no 0.074 0 0 1 106 VAL QG 23 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.088 0 0 1 107 PHE QB 20 no 100.0 99.8 1.170 1.172 0.002 11 0 no 0.070 0 0 1 108 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0 1 109 ASN QD 31 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.076 0 0 stop_ save_
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