NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
587787 | 2ml8 | 16085 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ml8 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 176 _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 0.385 _Stereo_assign_list.Total_e_high_states 253.001 _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 11 GLU QB 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 ASN QB 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 13 LEU QD 124 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 15 PHE QB 144 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0 1 17 SER QB 174 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.308 0 0 1 18 ASN QB 173 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.106 0 0 1 20 GLU QB 143 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.125 0 0 1 21 ILE QG 23 no 100.0 99.9 6.764 6.768 0.004 17 1 no 0.080 0 0 1 23 ASP QB 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 24 GLU QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 GLU QG 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 25 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 25 PRO QD 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 VAL QG 19 no 85.0 0.0 0.000 0.002 0.002 18 4 no 0.057 0 0 1 27 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 LYS QG 35 no 100.0 100.0 0.954 0.954 0.000 15 2 no 0.019 0 0 1 30 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 30 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.034 0 0 1 31 LEU QB 64 no 100.0 100.0 1.895 1.895 0.000 11 0 no 0.030 0 0 1 31 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.044 0 0 1 32 LEU QB 63 no 100.0 100.0 1.067 1.067 0.000 11 0 no 0.035 0 0 1 32 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.019 0 0 1 33 HIS QB 62 no 100.0 100.0 0.762 0.762 0.000 11 0 no 0.000 0 0 1 34 VAL QG 3 no 100.0 100.0 19.244 19.245 0.001 30 4 no 0.068 0 0 1 35 LEU QB 51 no 100.0 100.0 1.478 1.478 0.000 13 5 no 0.021 0 0 1 35 LEU QD 20 no 95.0 0.0 0.000 0.002 0.002 18 8 no 0.069 0 0 1 36 VAL QG 6 no 100.0 99.9 20.443 20.455 0.012 23 2 no 0.121 0 0 1 39 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 39 LYS QG 22 no 100.0 100.0 2.462 2.463 0.001 17 1 no 0.042 0 0 1 40 LEU QB 112 no 100.0 100.0 1.073 1.073 0.000 6 0 no 0.000 0 0 1 40 LEU QD 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 42 LYS QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 LYS QD 110 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0 1 43 SER QB 76 no 100.0 98.1 0.455 0.464 0.009 10 0 no 0.210 0 0 1 44 LEU QB 83 no 100.0 99.9 0.598 0.599 0.001 9 4 no 0.059 0 0 1 44 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.034 0 0 1 45 ASP QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0 1 46 SER QB 141 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.061 0 0 1 47 ILE QG 42 no 100.0 100.0 1.807 1.808 0.001 14 1 no 0.047 0 0 1 48 PRO QB 140 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0 1 48 PRO QD 46 no 100.0 99.8 1.522 1.525 0.003 14 4 no 0.070 0 0 1 48 PRO QG 109 no 100.0 100.0 0.235 0.235 0.000 6 0 no 0.000 0 0 1 49 MET QG 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 SER QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 LYS QD 98 no 100.0 99.5 0.423 0.425 0.002 7 2 no 0.070 0 0 1 51 LYS QG 27 no 100.0 99.9 0.563 0.563 0.000 16 4 no 0.034 0 0 1 53 ILE QG 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 LYS QB 75 no 100.0 99.9 0.711 0.711 0.000 10 0 no 0.053 0 0 1 55 ASP QB 18 no 100.0 99.7 3.729 3.740 0.010 19 5 no 0.156 0 0 1 56 LEU QB 45 no 100.0 100.0 1.232 1.232 0.000 14 4 no 0.039 0 0 1 56 LEU QD 31 no 100.0 0.0 0.000 0.002 0.002 16 6 no 0.063 0 0 1 57 VAL QG 54 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.074 0 0 1 60 LYS QB 33 no 100.0 99.9 2.204 2.207 0.003 15 0 no 0.114 0 0 1 60 LYS QG 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 VAL QG 89 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.069 0 0 1 64 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 65 ASN QB 11 no 100.0 99.3 2.041 2.055 0.014 21 3 no 0.146 0 0 1 65 ASN QD 56 no 100.0 100.0 1.035 1.035 0.000 12 3 no 0.020 0 0 1 66 GLU QB 81 no 100.0 100.0 0.203 0.203 0.000 9 0 no 0.000 0 0 1 66 GLU QG 107 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.078 0 0 1 67 ILE QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.056 0 0 1 68 LEU QD 94 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.056 0 0 1 70 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0 1 71 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 71 LEU QD 74 no 95.0 0.0 0.000 0.011 0.011 10 0 no 0.146 0 0 1 73 LYS QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 LYS QD 136 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.160 0 0 1 73 LYS QG 61 no 100.0 100.0 0.479 0.479 0.000 11 0 no 0.016 0 0 1 74 GLU QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 PHE QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 76 GLY QA 135 no 100.0 99.4 0.130 0.130 0.001 4 0 no 0.072 0 0 1 79 PRO QB 97 no 100.0 98.5 0.695 0.705 0.010 7 0 no 0.134 0 0 1 79 PRO QD 9 no 100.0 99.8 3.007 3.013 0.006 21 2 no 0.116 0 0 1 79 PRO QG 40 no 100.0 99.5 1.109 1.115 0.006 14 0 no 0.110 0 0 1 80 GLU QG 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 PRO QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0 1 82 PRO QD 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 83 GLU QG 133 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.142 0 0 1 84 GLU QG 48 no 100.0 100.0 2.623 2.623 0.000 13 0 no 0.044 0 0 1 86 PRO QB 88 no 100.0 99.5 2.205 2.216 0.011 8 0 no 0.148 0 0 1 87 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 87 LEU QD 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0 1 88 GLU QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 GLU QB 87 no 100.0 100.0 1.111 1.111 0.000 8 0 no 0.000 0 0 1 90 LEU QB 34 no 100.0 98.2 0.823 0.838 0.015 15 2 no 0.159 0 0 1 90 LEU QD 4 no 0.0 0.0 0.000 0.005 0.005 28 4 no 0.116 0 0 1 92 GLU QB 65 no 100.0 100.0 4.971 4.973 0.002 11 2 no 0.063 0 0 1 92 GLU QG 119 no 0.0 0.0 0.000 0.015 0.015 6 2 no 0.157 0 0 1 94 PHE QB 96 no 100.0 100.0 1.202 1.202 0.000 7 0 no 0.037 0 0 1 95 GLN QB 73 no 100.0 99.9 4.294 4.297 0.003 10 0 no 0.115 0 0 1 95 GLN QE 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 96 ASP QB 24 no 100.0 99.9 4.697 4.704 0.006 16 0 no 0.070 0 0 1 98 PHE QB 72 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 100 GLY QA 44 no 100.0 99.7 1.218 1.222 0.004 14 4 no 0.123 0 0 1 102 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 102 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.037 0 0 1 103 GLY QA 50 no 100.0 99.9 2.445 2.447 0.002 13 2 no 0.091 0 0 1 104 LYS QB 90 no 100.0 99.9 2.400 2.402 0.001 8 2 no 0.071 0 0 1 104 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 105 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0 1 105 GLN QE 148 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.025 0 0 1 107 SER QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 109 LEU QB 59 no 100.0 100.0 1.237 1.237 0.000 12 4 no 0.008 0 0 1 109 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.025 0 0 1 110 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 110 LEU QD 5 no 100.0 100.0 12.956 12.962 0.006 26 4 no 0.084 0 0 1 112 ARG QB 80 no 100.0 99.8 1.662 1.665 0.003 9 0 no 0.081 0 0 1 112 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0 1 113 LEU QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 113 LEU QD 146 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 114 ILE QG 71 no 100.0 100.0 2.212 2.212 0.000 10 0 no 0.000 0 0 1 115 SER QB 101 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0 1 116 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 118 MET QB 147 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 119 PRO QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 119 PRO QD 12 no 100.0 99.9 5.672 5.678 0.006 21 6 no 0.098 0 0 1 119 PRO QG 49 no 100.0 99.7 5.177 5.191 0.013 13 2 no 0.324 0 0 1 122 PHE QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 124 ILE QG 14 no 100.0 99.9 2.052 2.055 0.003 20 4 no 0.097 0 0 1 126 VAL QG 39 no 100.0 0.0 0.000 0.003 0.003 14 0 no 0.156 0 0 1 128 ARG QD 92 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.072 0 0 1 129 LYS QB 70 no 100.0 100.0 7.128 7.128 0.001 10 0 no 0.077 0 0 1 132 GLN QB 69 no 100.0 99.3 1.396 1.406 0.010 10 0 no 0.205 0 0 1 132 GLN QE 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 134 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 134 ARG QD 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 135 TRP QB 8 no 100.0 99.8 2.027 2.031 0.004 22 8 no 0.138 0 0 1 137 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.023 0 0 1 138 PRO QD 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0 1 138 PRO QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 139 SER QB 100 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0 1 141 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 141 ARG QD 99 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0 1 142 GLN QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 142 GLN QE 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0 1 143 ASP QB 38 no 100.0 100.0 0.749 0.749 0.000 15 6 no 0.037 0 0 1 145 VAL QG 13 no 0.0 0.0 0.000 0.000 0.000 20 4 no 0.030 0 0 1 146 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 146 LEU QD 17 no 100.0 100.0 6.815 6.817 0.001 19 4 no 0.056 0 0 1 147 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 147 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.012 0 0 1 148 VAL QG 1 no 100.0 100.0 39.621 39.623 0.002 37 11 no 0.076 0 0 1 150 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 1 150 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 152 ASN QB 36 no 100.0 99.9 4.330 4.336 0.005 15 3 no 0.088 0 0 1 152 ASN QD 67 no 100.0 99.7 2.872 2.882 0.010 11 3 no 0.141 0 0 1 153 GLU QB 115 no 100.0 100.0 0.937 0.937 0.000 6 1 no 0.042 0 0 1 153 GLU QG 117 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.054 0 0 1 154 PRO QB 53 no 100.0 100.0 6.229 6.232 0.002 12 0 no 0.082 0 0 1 154 PRO QD 30 no 100.0 100.0 0.301 0.302 0.000 16 6 no 0.024 0 0 1 158 LEU QB 57 no 100.0 100.0 2.679 2.680 0.001 12 4 no 0.087 0 0 1 158 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 22 4 no 0.047 0 0 1 161 GLU QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 161 GLU QG 55 no 5.0 0.0 0.000 0.014 0.014 12 2 no 0.324 0 0 1 165 LYS QB 86 no 100.0 100.0 2.345 2.346 0.001 8 0 no 0.045 0 0 1 165 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0 1 167 PHE QB 37 no 100.0 100.0 1.509 1.510 0.000 15 4 no 0.041 0 0 1 168 LEU QB 126 no 100.0 100.0 0.795 0.795 0.000 5 0 no 0.000 0 0 1 168 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.005 0 0 1 169 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0 1 170 SER QB 52 no 100.0 99.5 3.126 3.141 0.015 12 0 no 0.157 0 0 1 173 GLN QB 66 no 100.0 99.8 2.525 2.530 0.005 11 3 no 0.090 0 0 1 173 GLN QE 82 no 100.0 99.7 0.659 0.661 0.002 9 2 no 0.064 0 0 1 173 GLN QG 10 no 100.0 99.7 1.435 1.439 0.004 21 3 no 0.069 0 0 1 174 LYS QB 28 no 100.0 99.8 1.922 1.925 0.003 16 5 no 0.088 0 0 1 174 LYS QG 26 no 100.0 99.8 2.895 2.900 0.005 16 4 no 0.090 0 0 1 175 TYR QB 16 no 100.0 100.0 2.082 2.082 0.000 20 9 no 0.000 0 0 1 178 ILE QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 179 VAL QG 68 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.062 0 0 1 180 GLY QA 176 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 181 VAL QG 2 no 100.0 99.9 19.148 19.166 0.018 36 5 no 0.136 0 0 1 182 ASP QB 116 no 100.0 0.0 0.000 0.012 0.012 6 2 no 0.230 0 0 1 183 LEU QB 29 no 100.0 99.9 1.815 1.816 0.001 16 6 no 0.081 0 0 1 183 LEU QD 21 no 100.0 0.0 0.000 0.002 0.002 18 10 no 0.098 0 0 stop_ save_
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