NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
635232 | 6fe6 | 34225 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6fe6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 176 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 0.6 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 2.3 _Stereo_assign_list.Model_count 18 _Stereo_assign_list.Total_e_low_states 43.611 _Stereo_assign_list.Total_e_high_states 1077.412 _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 GLY QA 171 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 4 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 6 ASN QB 170 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 7 GLN QB 149 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 7 GLN QG 148 no 94.4 27.3 0.001 0.002 0.001 6 0 no 0.110 0 0 1 8 VAL QG 75 no 100.0 100.0 0.005 0.005 0.000 15 0 no 0.168 0 0 1 9 GLU QB 94 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.016 0 0 1 9 GLU QG 169 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.004 0 0 1 10 GLY QA 168 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 12 VAL QG 45 no 88.9 99.7 1.211 1.214 0.003 24 6 no 0.088 0 0 1 13 GLN QB 167 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 14 VAL QG 147 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 15 VAL QG 124 no 50.0 99.8 0.650 0.651 0.001 9 3 no 0.056 0 0 1 16 SER QB 93 no 100.0 99.9 0.826 0.827 0.001 12 0 no 0.046 0 0 1 20 GLN QB 55 no 33.3 100.0 0.016 0.016 0.000 21 6 no 0.000 0 0 1 20 GLN QG 166 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 21 SER QB 146 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 22 PHE QB 165 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 22 PHE QD 79 no 100.0 100.0 67.071 67.080 0.009 15 3 no 0.065 0 0 1 22 PHE QE 83 no 100.0 100.0 106.282 106.292 0.009 15 6 no 0.107 0 0 1 23 LEU QB 66 no 100.0 99.9 0.002 0.002 0.000 18 3 no 0.029 0 0 1 23 LEU QD 19 no 100.0 99.6 17.791 17.862 0.071 39 12 no 0.276 0 0 1 26 CYS QB 145 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 VAL QG 28 no 88.9 100.0 1.173 1.173 0.000 30 9 no 0.043 0 0 1 28 ASN QB 123 no 22.2 100.0 0.162 0.162 0.000 9 3 no 0.000 0 0 1 29 GLY QA 115 no 5.6 100.0 0.181 0.181 0.000 9 0 no 0.002 0 0 1 30 VAL QG 24 no 77.8 100.0 1.301 1.301 0.000 33 9 no 0.015 0 0 1 31 CYS QB 164 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 32 TRP QB 114 no 5.6 96.0 0.016 0.017 0.001 9 0 no 0.037 0 0 1 34 VAL QG 1 no 100.0 49.3 25.063 50.829 25.767 71 10 yes 2.457 66 70 1 35 TYR QB 98 no 11.1 100.0 0.001 0.001 0.000 12 3 no 0.000 0 0 1 35 TYR QD 40 no 100.0 100.0 79.807 79.839 0.032 27 12 no 0.186 0 0 1 35 TYR QE 128 no 100.0 99.9 24.718 24.731 0.013 7 7 no 0.100 0 0 1 36 HIS QB 144 no 100.0 100.0 1.066 1.066 0.000 6 0 no 0.000 0 0 1 37 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 40 SER QB 163 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 41 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 41 LYS QG 103 no 44.4 99.4 0.455 0.458 0.003 12 6 no 0.111 0 0 1 43 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0 1 43 LEU QD 11 no 94.4 99.0 4.775 4.823 0.048 51 12 no 0.248 0 0 1 46 PRO QB 92 no 100.0 100.0 0.887 0.887 0.000 12 0 no 0.000 0 0 1 46 PRO QG 112 no 100.0 78.8 0.277 0.352 0.075 9 0 no 0.197 0 0 1 47 LYS QB 65 no 5.6 100.0 0.001 0.001 0.000 18 3 no 0.000 0 0 1 47 LYS QD 176 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0 1 47 LYS QE 107 no 44.4 96.9 0.188 0.194 0.006 12 9 no 0.141 0 0 1 47 LYS QG 58 no 27.8 88.0 0.030 0.034 0.004 21 9 no 0.141 0 0 1 48 GLY QA 157 no 100.0 100.0 0.000 0.000 0.000 6 6 no 0.035 0 0 1 49 PRO QB 102 no 100.0 100.0 0.040 0.040 0.000 12 6 no 0.000 0 0 1 49 PRO QD 87 no 100.0 94.4 0.004 0.005 0.000 15 15 no 0.035 0 0 1 49 PRO QG 152 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0 1 50 ILE QG 111 no 44.4 99.8 0.366 0.367 0.001 9 0 no 0.063 0 0 1 54 TYR QB 162 no 16.7 97.8 0.182 0.186 0.004 3 0 no 0.153 0 0 1 54 TYR QD 122 no 100.0 100.0 15.524 15.525 0.000 9 3 no 0.015 0 0 1 54 TYR QE 121 no 100.0 100.0 54.863 54.868 0.005 9 3 no 0.108 0 0 1 56 ASN QB 127 no 100.0 99.9 5.629 5.634 0.006 9 6 no 0.075 0 0 1 57 VAL QG 17 no 66.7 85.2 0.011 0.013 0.002 43 10 no 0.100 0 0 1 58 ASP QB 91 no 66.7 95.4 0.321 0.336 0.015 12 0 no 0.155 0 0 1 59 GLN QB 67 no 94.4 99.6 0.954 0.958 0.004 18 6 no 0.107 0 0 1 59 GLN QG 156 no 27.8 100.0 0.364 0.364 0.000 6 6 no 0.000 0 0 1 60 ASP QB 48 yes 100.0 52.3 13.483 25.767 12.284 22 7 yes 1.249 24 68 1 61 LEU QB 59 no 27.8 99.8 0.377 0.378 0.001 21 18 no 0.000 0 0 1 61 LEU QD 33 no 83.3 100.0 4.253 4.254 0.001 30 21 no 0.094 0 0 1 62 VAL QG 7 no 88.9 98.6 3.970 4.025 0.056 54 6 no 0.290 0 0 1 63 GLY QA 74 no 100.0 100.0 4.169 4.169 0.000 15 0 no 0.026 0 0 1 64 TRP QB 90 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 65 GLN QB 97 no 61.1 81.3 0.114 0.140 0.026 12 3 no 0.190 0 0 1 65 GLN QG 120 no 5.6 99.9 0.010 0.010 0.000 9 3 no 0.005 0 0 1 68 PRO QB 143 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 68 PRO QD 175 no 100.0 100.0 0.011 0.011 0.000 3 3 no 0.079 0 0 1 68 PRO QG 151 no 100.0 100.0 0.011 0.011 0.000 6 3 no 0.079 0 0 1 69 GLY QA 161 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 71 ARG QB 160 no 50.0 99.4 0.141 0.142 0.001 3 0 no 0.066 0 0 1 72 SER QB 142 no 16.7 100.0 0.307 0.307 0.000 6 0 no 0.017 0 0 1 73 LEU QB 108 no 11.1 100.0 0.166 0.166 0.000 12 12 no 0.000 0 0 1 73 LEU QD 85 no 16.7 100.0 0.355 0.355 0.000 15 9 no 0.000 0 0 1 75 PRO QB 141 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 81 SER QB 86 no 100.0 100.0 2.937 2.938 0.000 15 12 no 0.024 0 0 1 82 ASP QB 119 no 72.2 100.0 0.866 0.866 0.000 9 3 no 0.000 0 0 1 83 LEU QB 54 no 94.4 100.0 1.466 1.466 0.000 21 6 no 0.000 0 0 1 83 LEU QD 5 no 100.0 100.0 18.775 18.775 0.000 63 33 no 0.000 0 0 1 84 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 21 9 no 0.000 0 0 1 84 TYR QD 71 no 100.0 100.0 32.665 32.665 0.000 18 9 no 0.007 0 0 1 84 TYR QE 155 no 100.0 100.0 14.049 14.049 0.000 6 6 no 0.000 0 0 1 85 LEU QB 31 no 61.1 100.0 0.235 0.235 0.000 30 18 no 0.000 0 0 1 85 LEU QD 8 no 83.3 100.0 1.802 1.802 0.000 54 33 no 0.030 0 0 1 86 VAL QG 61 no 100.0 100.0 3.802 3.802 0.000 18 0 no 0.003 0 0 1 88 ARG QB 60 no 50.0 100.0 2.934 2.936 0.001 18 0 no 0.044 0 0 1 89 HIS QB 89 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 91 ASP QB 110 no 27.8 99.6 0.144 0.145 0.001 9 0 no 0.044 0 0 1 92 VAL QG 174 no 16.7 100.0 0.506 0.506 0.000 3 3 no 0.007 0 0 1 94 PRO QB 73 no 94.4 99.8 1.425 1.428 0.003 15 0 no 0.067 0 0 1 95 VAL QG 12 no 100.0 100.0 23.323 23.323 0.000 51 21 no 0.000 0 0 1 96 ARG QB 140 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 96 ARG QD 82 no 88.9 100.0 2.236 2.236 0.000 15 6 no 0.020 0 0 1 96 ARG QG 101 no 16.7 100.0 0.417 0.417 0.000 12 6 no 0.003 0 0 1 97 ARG QB 21 no 94.4 100.0 0.960 0.960 0.000 36 15 no 0.024 0 0 1 97 ARG QD 41 no 33.3 84.1 0.003 0.004 0.001 27 15 no 0.042 0 0 1 97 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 24 15 no 0.000 0 0 1 98 ARG QB 43 no 22.2 99.7 0.109 0.110 0.000 24 3 no 0.043 0 0 1 98 ARG QD 159 no 38.9 98.1 0.328 0.334 0.006 3 0 no 0.172 0 0 1 98 ARG QG 118 no 88.9 100.0 2.581 2.581 0.001 9 3 no 0.046 0 0 1 99 GLY QA 64 no 5.6 100.0 0.000 0.000 0.000 18 3 no 0.000 0 0 1 101 SER QB 139 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 102 ARG QB 25 no 100.0 100.0 3.211 3.212 0.001 33 12 no 0.048 0 0 1 102 ARG QD 72 no 72.2 97.9 0.381 0.390 0.008 18 12 no 0.140 0 0 1 102 ARG QG 126 no 5.6 100.0 0.003 0.003 0.000 9 6 no 0.000 0 0 1 103 GLY QA 37 no 100.0 100.0 1.167 1.167 0.000 27 9 no 0.043 0 0 1 104 SER QB 34 no 66.7 96.7 0.356 0.368 0.012 27 0 no 0.217 0 0 1 105 LEU QB 20 no 66.7 99.7 0.128 0.129 0.000 36 9 no 0.047 0 0 1 105 LEU QD 10 no 100.0 100.0 13.407 13.409 0.002 51 9 no 0.066 0 0 1 106 LEU QB 173 no 55.6 100.0 0.002 0.002 0.000 3 3 no 0.000 0 0 1 106 LEU QD 63 no 100.0 99.6 5.182 5.201 0.019 18 3 no 0.328 0 0 1 107 SER QB 138 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 108 PRO QB 39 no 94.4 100.0 0.753 0.753 0.000 27 12 no 0.000 0 0 1 108 PRO QD 78 no 100.0 100.0 0.026 0.026 0.000 15 3 no 0.117 0 0 1 108 PRO QG 125 no 100.0 100.0 0.216 0.216 0.000 9 6 no 0.000 0 0 1 109 ARG QB 35 no 100.0 99.8 1.778 1.783 0.004 27 3 no 0.111 0 0 1 109 ARG QD 109 no 5.6 91.0 0.000 0.000 0.000 9 0 no 0.012 0 0 1 110 PRO QB 42 no 100.0 100.0 3.371 3.372 0.000 24 0 no 0.036 0 0 1 110 PRO QG 96 no 100.0 100.0 6.588 6.590 0.002 12 3 no 0.114 0 0 1 111 VAL QG 6 no 100.0 99.8 20.620 20.653 0.033 56 18 no 0.126 0 0 1 112 SER QB 137 no 88.9 99.9 1.461 1.462 0.002 6 0 no 0.098 0 0 1 113 TYR QB 23 no 94.4 56.3 0.013 0.023 0.010 33 6 no 0.200 0 0 1 113 TYR QD 32 no 100.0 99.9 66.356 66.403 0.048 30 21 no 0.310 0 0 1 113 TYR QE 106 no 100.0 100.0 74.084 74.087 0.003 12 9 no 0.087 0 0 1 114 LEU QB 84 no 100.0 100.0 0.003 0.003 0.000 15 9 no 0.084 0 0 1 114 LEU QD 2 no 100.0 100.0 22.460 22.471 0.011 69 30 no 0.176 0 0 1 115 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.000 0 0 1 115 LYS QG 154 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 1 116 GLY QA 136 no 100.0 99.8 3.018 3.023 0.005 6 0 no 0.136 0 0 1 117 SER QB 81 no 77.8 99.9 2.196 2.199 0.003 15 6 no 0.089 0 0 1 118 SER QB 172 no 16.7 52.3 0.008 0.015 0.007 3 3 no 0.115 0 0 1 119 GLY QA 38 no 83.3 99.4 2.972 2.989 0.017 27 12 no 0.148 0 0 1 120 GLY QA 80 no 100.0 100.0 0.001 0.001 0.000 15 6 no 0.070 0 0 1 121 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 122 LEU QB 26 no 100.0 100.0 4.544 4.545 0.002 33 15 no 0.054 0 0 1 122 LEU QD 16 no 100.0 100.0 5.547 5.547 0.000 45 24 no 0.000 0 0 1 123 LEU QB 95 no 100.0 100.0 4.193 4.193 0.000 12 3 no 0.013 0 0 1 123 LEU QD 76 no 33.3 100.0 0.521 0.521 0.000 15 3 no 0.000 0 0 1 124 CYS QB 100 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 125 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 126 SER QB 133 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 127 GLY QA 132 no 77.8 99.9 1.125 1.125 0.001 6 0 no 0.056 0 0 1 128 HIS QB 131 no 94.4 100.0 2.541 2.541 0.000 6 0 no 0.014 0 0 1 130 VAL QG 15 no 11.1 99.4 0.015 0.015 0.000 45 9 no 0.021 0 0 1 131 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 18 3 no 0.000 0 0 1 132 ILE QG 44 no 83.3 99.9 9.520 9.529 0.010 24 6 no 0.111 0 0 1 133 PHE QB 46 no 100.0 99.9 9.661 9.668 0.007 24 15 no 0.115 0 0 1 133 PHE QD 30 no 100.0 100.0 56.078 56.081 0.003 30 15 no 0.052 0 0 1 133 PHE QE 150 no 100.0 100.0 35.154 35.156 0.002 6 3 no 0.057 0 0 1 134 ARG QB 51 no 16.7 98.8 0.109 0.110 0.001 21 3 no 0.053 0 0 1 134 ARG QD 130 no 61.1 99.9 0.528 0.529 0.001 6 0 no 0.045 0 0 1 134 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 137 VAL QG 14 no 100.0 99.5 2.630 2.644 0.014 45 3 no 0.146 0 0 1 138 CYS QB 18 no 100.0 100.0 3.878 3.879 0.001 39 3 no 0.053 0 0 1 140 ARG QB 49 no 11.1 100.0 0.298 0.298 0.000 21 0 no 0.003 0 0 1 140 ARG QG 88 no 33.3 99.8 0.143 0.144 0.000 12 0 no 0.033 0 0 1 141 GLY QA 27 no 100.0 0.0 0.000 0.012 0.012 30 9 no 0.126 0 0 1 142 VAL QG 4 no 100.0 100.0 10.852 10.852 0.000 63 12 no 0.000 0 0 1 144 LYS QB 50 no 88.9 100.0 0.122 0.122 0.000 21 3 no 0.000 0 0 1 144 LYS QG 29 no 100.0 100.0 5.958 5.959 0.001 30 12 no 0.069 0 0 1 146 VAL QG 3 no 100.0 100.0 15.441 15.441 0.000 69 33 no 0.030 0 0 1 147 ASP QB 22 no 94.4 99.9 2.867 2.870 0.003 33 6 no 0.057 0 0 1 148 PHE QB 105 no 100.0 100.0 0.002 0.002 0.000 12 9 no 0.054 0 0 1 148 PHE QD 99 no 100.0 100.0 40.652 40.652 0.000 12 6 no 0.000 0 0 1 148 PHE QE 117 no 100.0 100.0 9.584 9.584 0.000 9 3 no 0.001 0 0 1 149 VAL QG 13 no 94.4 99.9 4.870 4.876 0.006 48 39 yes 1.404 9 12 1 150 PRO QB 56 no 100.0 100.0 0.422 0.422 0.000 21 9 no 0.000 0 0 1 150 PRO QD 153 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 1 150 PRO QG 70 no 100.0 100.0 5.555 5.555 0.000 18 9 no 0.008 0 0 1 151 VAL QG 9 no 100.0 65.7 9.266 14.102 4.836 53 12 yes 2.812 36 36 1 152 GLU QB 36 no 33.3 69.4 0.119 0.171 0.052 27 9 no 0.222 0 0 1 152 GLU QG 69 no 83.3 73.6 0.014 0.019 0.005 18 9 no 0.115 0 0 1 153 SER QB 53 no 11.1 100.0 0.076 0.076 0.000 21 6 no 0.000 0 0 1 154 MET QB 52 no 100.0 100.0 9.855 9.855 0.000 21 6 no 0.037 0 0 1 154 MET QG 158 no 61.1 100.0 0.762 0.762 0.000 3 0 no 0.023 0 0 stop_ save_
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