NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
549940 | 2lk4 | 17974 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lk4 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 124 _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 0.089 _Stereo_assign_list.Total_e_high_states 124.933 _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 2 ASN QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 5 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 7 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0 1 8 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 9 LEU QD 17 no 0.0 0.0 0.000 0.000 0.000 16 8 no 0.032 0 0 1 10 VAL QG 26 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.058 0 0 1 12 LEU QB 38 no 100.0 100.0 1.598 1.598 0.000 12 4 no 0.034 0 0 1 12 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.015 0 0 1 13 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 14 VAL QG 34 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.079 0 0 1 15 MET QB 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0 1 16 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 LEU QB 33 no 100.0 100.0 0.985 0.985 0.000 12 0 no 0.019 0 0 1 18 VAL QG 29 no 100.0 100.0 1.502 1.502 0.000 13 0 no 0.032 0 0 1 21 VAL QG 35 no 5.0 0.0 0.000 0.000 0.000 12 2 no 0.028 0 0 1 22 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0 1 22 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0 1 24 LEU QB 32 no 100.0 99.8 0.853 0.854 0.001 13 5 no 0.077 0 0 1 24 LEU QD 7 no 100.0 100.0 9.436 9.436 0.000 24 6 no 0.031 0 0 1 25 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0 1 28 LEU QB 23 no 100.0 100.0 1.652 1.652 0.000 15 5 no 0.038 0 0 1 28 LEU QD 3 no 100.0 100.0 6.094 6.094 0.000 26 6 no 0.028 0 0 1 30 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 30 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 31 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 PRO QD 89 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.040 0 0 1 33 PRO QG 109 no 100.0 99.6 1.789 1.796 0.007 3 0 no 0.383 0 0 1 35 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0 1 36 TYR QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.072 0 0 1 37 VAL QG 50 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.084 0 0 1 38 VAL QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.045 0 0 1 40 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.048 0 0 1 42 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 43 VAL QG 8 no 100.0 100.0 4.858 4.858 0.000 23 4 no 0.028 0 0 1 44 GLY QA 55 no 100.0 99.5 0.493 0.496 0.002 10 4 no 0.125 0 0 1 45 LEU QB 28 no 100.0 100.0 1.682 1.683 0.000 13 0 no 0.054 0 0 1 47 LEU QB 15 no 100.0 99.9 1.489 1.491 0.002 16 4 no 0.174 0 0 1 47 LEU QD 13 no 100.0 0.0 0.000 0.002 0.002 18 10 no 0.125 0 0 1 48 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0 1 50 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 1 50 LEU QD 9 no 100.0 99.7 1.429 1.433 0.004 22 4 no 0.188 0 0 1 51 ILE QG 70 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.116 0 0 1 52 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.015 0 0 1 53 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.032 0 0 1 54 VAL QG 2 no 100.0 100.0 19.127 19.129 0.002 29 14 no 0.069 0 0 1 55 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0 1 58 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 58 LEU QD 5 no 0.0 0.0 0.000 0.001 0.001 26 16 no 0.059 0 0 1 61 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 61 LEU QD 10 no 0.0 0.0 0.000 0.003 0.003 22 12 no 0.102 0 0 1 62 PRO QB 72 no 100.0 100.0 4.400 4.402 0.002 7 4 no 0.139 0 0 1 62 PRO QD 27 no 0.0 0.0 0.000 0.002 0.002 14 12 no 0.102 0 0 1 62 PRO QG 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 64 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 65 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.022 0 0 1 66 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0 1 68 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.074 0 0 1 69 ILE QG 51 no 100.0 100.0 3.939 3.940 0.000 10 3 no 0.042 0 0 1 70 GLU QB 53 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.192 0 0 1 70 GLU QG 67 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.180 0 0 1 71 GLY QA 42 no 100.0 99.8 1.686 1.689 0.003 11 0 no 0.134 0 0 1 73 GLN QB 31 no 100.0 100.0 2.668 2.668 0.000 13 3 no 0.020 0 0 1 73 GLN QE 11 no 100.0 99.5 0.442 0.445 0.002 21 8 no 0.118 0 0 1 73 GLN QG 20 no 100.0 100.0 2.763 2.764 0.001 15 3 no 0.066 0 0 1 75 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 76 LEU QB 4 no 100.0 99.9 7.186 7.192 0.006 26 7 no 0.116 0 0 1 77 ASN QB 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.114 0 0 1 77 ASN QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0 1 78 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0 1 79 ASP QB 58 no 100.0 0.0 0.000 0.003 0.003 10 6 no 0.160 0 0 1 80 LEU QB 6 no 100.0 99.9 3.818 3.821 0.003 25 12 no 0.092 0 0 1 80 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0 1 83 LEU QB 25 no 100.0 100.0 0.615 0.616 0.000 14 3 no 0.031 0 0 1 84 ILE QG 22 no 100.0 100.0 3.377 3.377 0.001 15 4 no 0.044 0 0 1 85 ASN QB 44 no 100.0 100.0 2.852 2.852 0.000 11 2 no 0.053 0 0 1 85 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0 1 87 MET QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 ARG QG 41 no 100.0 100.0 1.927 1.927 0.000 11 0 no 0.000 0 0 1 89 LEU QB 19 no 100.0 100.0 3.811 3.811 0.000 15 2 no 0.025 0 0 1 91 GLN QB 88 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.040 0 0 1 91 GLN QE 43 no 100.0 100.0 2.285 2.286 0.001 11 2 no 0.095 0 0 1 91 GLN QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 GLN QE 82 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.191 0 0 1 92 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 93 ASN QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 93 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 98 LEU QB 81 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0 1 99 SER QB 80 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.160 0 0 1 100 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 101 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0 1 103 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 105 GLN QB 18 no 100.0 100.0 1.055 1.055 0.000 15 2 no 0.019 0 0 1 105 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0 1 105 GLN QG 47 no 100.0 100.0 1.876 1.876 0.000 10 0 no 0.003 0 0 1 106 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0 1 107 LEU QB 30 no 100.0 100.0 3.178 3.178 0.000 13 3 no 0.038 0 0 1 111 HIS QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 113 LEU QB 16 no 100.0 100.0 2.792 2.793 0.001 16 5 no 0.089 0 0 1 113 LEU QD 1 no 100.0 100.0 17.265 17.268 0.003 41 13 no 0.160 0 0 1 115 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0 1 116 ASP QB 46 no 80.0 99.6 1.039 1.043 0.004 10 0 no 0.134 0 0 1 118 LYS QB 36 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.098 0 0 1 118 LYS QD 66 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.098 0 0 1 118 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 119 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 119 ASN QD 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0 1 120 LEU QB 21 no 100.0 100.0 1.286 1.286 0.000 15 4 no 0.030 0 0 1 120 LEU QD 14 no 0.0 0.0 0.000 0.005 0.005 16 4 no 0.251 0 0 1 121 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 122 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0 1 125 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0 1 128 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.030 0 0 1 129 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0 1 130 LEU QB 12 no 100.0 100.0 1.598 1.598 0.000 20 8 no 0.043 0 0 1 132 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 132 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 135 HIS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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