NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
527173 | 2l6j | 17312 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l6j save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 176 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 1.1 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 2.3 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 47.145 _Stereo_assign_list.Total_e_high_states 208.401 _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 SER QB 173 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 3 GLN QB 161 no 5.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 3 GLN QE 176 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 4 PHE QB 64 no 100.0 99.7 2.553 2.562 0.009 11 7 no 0.165 0 0 1 4 PHE QD 148 yes 95.0 99.3 3.277 3.300 0.023 3 0 no 0.539 0 1 1 5 GLU QB 147 no 90.0 4.1 0.000 0.003 0.003 3 0 no 0.098 0 0 1 5 GLU QG 124 no 5.0 32.0 0.001 0.003 0.002 5 0 no 0.186 0 0 1 6 LYS QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 LYS QG 123 no 70.0 92.2 0.101 0.109 0.008 5 0 no 0.177 0 0 1 7 GLN QB 114 no 10.0 91.0 0.133 0.146 0.013 6 3 no 0.165 0 0 1 7 GLN QE 42 no 100.0 99.8 0.870 0.871 0.001 13 8 no 0.075 0 0 1 7 GLN QG 101 no 20.0 99.1 0.308 0.311 0.003 7 5 no 0.122 0 0 1 8 LYS QB 36 no 100.0 98.4 0.481 0.488 0.008 14 8 no 0.208 0 0 1 8 LYS QD 175 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 8 LYS QE 17 no 95.0 99.5 2.395 2.407 0.012 20 10 no 0.208 0 0 1 8 LYS QG 54 no 100.0 99.8 1.097 1.100 0.002 12 6 no 0.122 0 0 1 9 GLU QB 146 no 100.0 100.0 0.231 0.231 0.000 3 0 no 0.024 0 0 1 9 GLU QG 60 no 45.0 99.3 1.090 1.098 0.008 11 4 no 0.208 0 0 1 10 GLN QB 122 no 100.0 100.0 0.039 0.039 0.000 5 0 no 0.000 0 0 1 10 GLN QE 128 no 50.0 99.0 0.299 0.302 0.003 5 3 no 0.103 0 0 1 10 GLN QG 97 no 15.0 91.2 0.010 0.010 0.001 7 2 no 0.101 0 0 1 11 GLY QA 15 no 100.0 100.0 1.528 1.528 0.000 20 9 no 0.046 0 0 1 12 ASN QB 71 no 45.0 99.9 0.191 0.191 0.000 10 3 no 0.044 0 0 1 13 SER QB 121 no 100.0 100.0 0.531 0.531 0.000 5 0 no 0.036 0 0 1 14 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0 1 14 LEU QD 16 no 100.0 100.0 1.438 1.438 0.000 20 10 no 0.000 0 0 1 15 PHE QB 12 no 100.0 52.6 5.339 10.155 4.816 22 4 yes 5.364 9 10 1 16 LYS QB 112 no 100.0 97.9 0.428 0.438 0.009 6 2 no 0.270 0 0 1 16 LYS QD 96 no 80.0 57.5 0.006 0.011 0.005 7 2 no 0.270 0 0 1 16 LYS QE 59 no 40.0 4.2 0.193 4.587 4.394 11 4 yes 4.934 9 13 1 16 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0 1 17 GLN QB 63 no 100.0 99.5 0.191 0.192 0.001 11 6 no 0.069 0 0 1 17 GLN QE 40 no 30.0 26.6 0.007 0.026 0.019 13 5 no 0.217 0 0 1 17 GLN QG 172 no 50.0 100.0 0.018 0.018 0.000 1 0 no 0.000 0 0 1 18 GLY QA 88 no 100.0 43.0 0.797 1.855 1.058 8 4 no 0.069 0 0 1 19 LEU QB 62 no 100.0 100.0 1.056 1.056 0.000 11 5 no 0.022 0 0 1 19 LEU QD 29 no 100.0 100.0 2.751 2.751 0.000 15 8 no 0.022 0 0 1 20 TYR QB 13 no 100.0 99.9 1.972 1.973 0.001 22 6 no 0.080 0 0 1 20 TYR QE 95 yes 100.0 100.0 21.231 21.231 0.000 7 2 no 0.005 0 0 1 21 ARG QB 77 no 100.0 99.9 0.572 0.573 0.000 9 1 no 0.080 0 0 1 22 GLU QB 94 no 100.0 99.8 0.424 0.424 0.001 7 2 no 0.049 0 0 1 22 GLU QG 113 no 45.0 99.1 0.247 0.250 0.002 6 3 no 0.101 0 0 1 24 VAL QG 2 no 100.0 78.9 0.001 0.002 0.000 27 6 no 0.112 0 0 1 25 HIS QB 46 no 100.0 98.2 0.314 0.320 0.006 12 3 no 0.160 0 0 1 26 CYS QB 49 no 75.0 99.4 0.649 0.653 0.004 12 4 no 0.103 0 0 1 27 TYR QB 27 no 35.0 99.4 0.138 0.139 0.001 15 5 no 0.067 0 0 1 28 ASP QB 38 no 60.0 98.6 0.017 0.017 0.000 13 3 no 0.052 0 0 1 29 GLN QB 41 no 80.0 97.7 0.008 0.009 0.000 13 6 no 0.057 0 0 1 29 GLN QE 25 no 65.0 99.9 0.419 0.419 0.000 16 6 no 0.049 0 0 1 30 LEU QB 22 no 85.0 98.1 0.422 0.430 0.008 18 9 no 0.188 0 0 1 30 LEU QD 1 no 100.0 100.0 2.751 2.752 0.001 64 30 no 0.075 0 0 1 31 ILE QG 21 no 45.0 95.7 0.172 0.180 0.008 18 5 no 0.123 0 0 1 34 GLN QB 99 no 15.0 78.2 0.006 0.007 0.002 7 3 no 0.106 0 0 1 34 GLN QE 31 no 60.0 95.0 0.204 0.214 0.011 15 11 no 0.188 0 0 1 34 GLN QG 136 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.082 0 0 1 35 PRO QB 145 no 100.0 100.0 0.011 0.011 0.000 3 0 no 0.155 0 0 1 35 PRO QD 67 no 100.0 100.0 0.816 0.816 0.000 10 0 no 0.000 0 0 1 36 GLN QB 111 no 45.0 100.0 0.014 0.014 0.000 6 2 no 0.000 0 0 1 36 GLN QE 110 no 75.0 98.7 0.254 0.258 0.003 6 2 no 0.133 0 0 1 37 ASN QB 50 no 20.0 92.8 0.117 0.126 0.009 12 5 no 0.195 0 0 1 37 ASN QD 34 no 100.0 99.5 2.707 2.721 0.014 14 7 no 0.158 0 0 1 38 PRO QB 53 no 50.0 79.8 0.038 0.048 0.010 12 6 no 0.179 0 0 1 38 PRO QD 24 no 100.0 100.0 1.533 1.534 0.001 16 6 no 0.080 0 0 1 38 PRO QG 32 no 100.0 100.0 1.161 1.161 0.000 14 5 no 0.061 0 0 1 39 VAL QG 4 no 100.0 99.9 0.948 0.948 0.001 27 16 no 0.080 0 0 1 40 GLY QA 3 no 100.0 99.6 0.785 0.787 0.003 27 16 no 0.107 0 0 1 41 TYR QB 48 no 100.0 100.0 2.872 2.873 0.001 12 4 no 0.064 0 0 1 42 SER QB 127 no 5.0 99.9 0.003 0.003 0.000 5 3 no 0.008 0 0 1 43 ASN QB 139 no 100.0 100.0 0.002 0.002 0.000 4 2 no 0.107 0 0 1 44 LYS QB 84 no 100.0 100.0 0.001 0.001 0.000 8 2 no 0.078 0 0 1 44 LYS QD 171 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 44 LYS QE 138 no 25.0 99.7 0.184 0.184 0.001 4 2 no 0.055 0 0 1 44 LYS QG 170 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 46 MET QB 76 no 95.0 74.5 0.007 0.009 0.002 9 1 no 0.160 0 0 1 46 MET QG 160 no 90.0 99.6 0.638 0.641 0.003 2 1 no 0.125 0 0 1 48 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 48 LEU QD 10 no 100.0 100.0 5.783 5.783 0.001 24 11 no 0.055 0 0 1 49 ILE QG 45 no 75.0 98.7 0.145 0.147 0.002 12 3 no 0.106 0 0 1 50 LYS QB 9 no 100.0 99.8 6.867 6.882 0.015 24 8 no 0.160 0 0 1 50 LYS QE 39 no 100.0 99.7 0.613 0.614 0.002 13 5 no 0.085 0 0 1 50 LYS QG 120 no 65.0 99.9 0.334 0.335 0.000 5 0 no 0.044 0 0 1 51 LEU QB 47 no 100.0 100.0 0.001 0.001 0.000 12 4 no 0.115 0 0 1 51 LEU QD 6 no 100.0 100.0 6.915 6.916 0.000 26 9 no 0.037 0 0 1 52 GLY QA 135 no 20.0 54.8 0.005 0.008 0.004 4 1 no 0.099 0 0 1 53 GLU QB 72 no 100.0 99.1 3.009 3.037 0.028 10 4 no 0.244 0 0 1 53 GLU QG 89 no 55.0 99.9 0.136 0.136 0.000 8 5 no 0.036 0 0 1 54 TYR QB 5 no 100.0 99.8 1.495 1.499 0.003 26 4 no 0.093 0 0 1 56 GLN QB 61 no 100.0 100.0 2.443 2.443 0.000 11 5 no 0.062 0 0 1 56 GLN QE 35 no 100.0 98.4 1.742 1.770 0.028 14 8 no 0.244 0 0 1 56 GLN QG 26 no 95.0 99.6 1.892 1.899 0.007 15 4 no 0.149 0 0 1 58 ILE QG 75 no 100.0 100.0 2.172 2.173 0.000 9 1 no 0.040 0 0 1 59 GLN QB 106 no 100.0 100.0 0.014 0.014 0.000 6 1 no 0.132 0 0 1 59 GLN QE 69 no 20.0 93.0 0.007 0.008 0.001 10 2 no 0.071 0 0 1 59 GLN QG 149 no 100.0 100.0 1.724 1.724 0.000 3 1 no 0.034 0 0 1 60 MET QB 91 no 100.0 99.9 0.944 0.944 0.001 7 1 no 0.071 0 0 1 60 MET QG 109 no 90.0 99.8 0.633 0.634 0.001 6 2 no 0.090 0 0 1 61 CYS QB 7 no 100.0 98.8 0.808 0.819 0.010 25 10 no 0.198 0 0 1 62 GLN QB 144 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 62 GLN QE 116 no 65.0 100.0 0.248 0.248 0.000 6 4 no 0.016 0 0 1 62 GLN QG 100 no 5.0 100.0 0.001 0.001 0.000 7 5 no 0.000 0 0 1 63 GLN QB 86 no 55.0 100.0 0.002 0.002 0.000 8 3 no 0.000 0 0 1 63 GLN QE 37 no 100.0 93.8 0.140 0.149 0.009 13 3 no 0.140 0 0 1 63 GLN QG 87 no 100.0 100.0 1.397 1.397 0.000 8 4 no 0.048 0 0 1 64 GLY QA 11 no 70.0 32.0 0.006 0.019 0.013 23 12 no 0.195 0 0 1 65 LEU QB 70 no 100.0 100.0 1.084 1.084 0.000 10 3 no 0.027 0 0 1 65 LEU QD 18 no 100.0 100.0 2.895 2.895 0.000 20 12 no 0.005 0 0 1 66 ARG QB 43 no 85.0 100.0 0.045 0.045 0.000 12 2 no 0.013 0 0 1 66 ARG QD 98 no 70.0 100.0 0.644 0.644 0.000 7 3 no 0.018 0 0 1 66 ARG QG 74 no 100.0 100.0 1.336 1.336 0.000 9 1 no 0.048 0 0 1 67 TYR QB 58 no 90.0 98.5 0.345 0.350 0.005 11 3 no 0.195 0 0 1 69 SER QB 143 no 35.0 99.7 0.028 0.028 0.000 3 0 no 0.032 0 0 1 72 GLU QB 119 no 50.0 98.0 0.170 0.174 0.003 5 0 no 0.145 0 0 1 72 GLU QG 83 no 55.0 99.9 0.144 0.145 0.000 8 1 no 0.043 0 0 1 73 HIS QB 19 no 95.0 99.9 0.636 0.637 0.000 19 4 no 0.071 0 0 1 74 VAL QG 56 no 100.0 100.0 0.594 0.594 0.000 11 1 no 0.000 0 0 1 76 ILE QG 78 no 85.0 99.9 2.385 2.387 0.003 9 2 no 0.092 0 0 1 77 ARG QB 66 no 100.0 100.0 0.003 0.003 0.000 10 0 no 0.159 0 0 1 77 ARG QD 159 no 70.0 100.0 0.097 0.097 0.000 2 1 no 0.014 0 0 1 77 ARG QG 93 no 5.0 100.0 0.028 0.028 0.000 7 2 no 0.000 0 0 1 78 SER QB 118 no 30.0 92.4 0.040 0.043 0.003 5 0 no 0.094 0 0 1 79 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0 1 79 LYS QD 105 no 100.0 99.7 1.907 1.913 0.005 6 1 no 0.174 0 0 1 79 LYS QE 44 no 60.0 98.5 0.166 0.168 0.003 12 3 no 0.089 0 0 1 79 LYS QG 150 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.037 0 0 1 80 LEU QB 52 no 100.0 99.4 1.424 1.432 0.008 12 6 no 0.155 0 0 1 80 LEU QD 8 no 85.0 99.7 0.481 0.482 0.001 25 14 no 0.088 0 0 1 81 GLN QB 68 no 100.0 100.0 0.045 0.045 0.000 10 2 no 0.010 0 0 1 81 GLN QE 51 no 100.0 99.1 1.444 1.457 0.013 12 6 no 0.225 0 0 1 81 GLN QG 126 no 65.0 100.0 0.393 0.394 0.000 5 2 no 0.028 0 0 1 82 TYR QB 108 no 100.0 99.9 1.836 1.837 0.001 6 2 no 0.106 0 0 1 83 ARG QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 ARG QD 130 no 25.0 98.1 0.356 0.363 0.007 4 0 no 0.220 0 0 1 83 ARG QG 134 no 60.0 97.9 0.477 0.487 0.010 4 1 no 0.198 0 0 1 84 LEU QB 82 no 100.0 100.0 0.004 0.004 0.000 9 4 no 0.091 0 0 1 84 LEU QD 20 no 95.0 95.4 0.006 0.006 0.000 19 10 no 0.182 0 0 1 85 GLU QB 104 no 100.0 96.7 0.001 0.001 0.000 6 1 no 0.073 0 0 1 85 GLU QG 154 no 25.0 72.1 0.037 0.051 0.014 2 0 no 0.266 0 0 1 86 LEU QB 65 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.064 0 0 1 86 LEU QD 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 GLN QB 92 no 25.0 100.0 0.001 0.001 0.000 7 2 no 0.000 0 0 1 88 GLN QE 81 no 100.0 99.7 2.936 2.944 0.008 9 4 no 0.191 0 0 1 88 GLN QG 79 no 95.0 90.1 0.099 0.110 0.011 9 3 no 0.240 0 0 1 89 GLY QA 90 no 100.0 99.7 0.857 0.860 0.003 7 1 no 0.148 0 0 1 91 VAL QG 23 no 100.0 100.0 1.423 1.423 0.000 17 5 no 0.000 0 0 1 92 GLY QA 158 no 15.0 100.0 0.003 0.003 0.000 2 1 no 0.000 0 0 1 94 VAL QG 117 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 95 GLN QB 157 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 95 GLN QE 115 no 65.0 98.8 0.330 0.334 0.004 6 4 no 0.137 0 0 1 95 GLN QG 133 no 10.0 100.0 0.014 0.014 0.000 4 1 no 0.000 0 0 1 96 ILE QG 85 no 15.0 84.2 0.016 0.019 0.003 8 3 no 0.128 0 0 1 97 PRO QB 142 no 95.0 100.0 0.039 0.039 0.000 3 0 no 0.000 0 0 1 97 PRO QD 33 no 45.0 97.8 0.432 0.441 0.010 14 7 no 0.137 0 0 1 97 PRO QG 169 no 100.0 100.0 0.840 0.840 0.000 1 0 no 0.023 0 0 1 98 VAL QG 141 no 90.0 100.0 0.600 0.600 0.000 3 0 no 0.000 0 0 1 99 VAL QG 168 no 30.0 95.4 0.027 0.028 0.001 1 0 no 0.160 0 0 1 100 GLU QB 132 no 60.0 98.4 0.046 0.047 0.001 4 1 no 0.081 0 0 1 100 GLU QG 103 no 70.0 97.7 0.089 0.091 0.002 6 1 no 0.147 0 0 1 101 VAL QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 102 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 103 GLU QG 167 no 95.0 9.9 0.000 0.000 0.000 1 0 no 0.042 0 0 1 104 LEU QB 30 no 90.0 96.9 0.278 0.287 0.009 15 9 no 0.187 0 0 1 104 LEU QD 14 no 80.0 99.8 1.063 1.065 0.003 20 9 no 0.111 0 0 1 105 PRO QB 166 no 20.0 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0 1 105 PRO QD 28 no 55.0 94.8 0.116 0.122 0.006 15 7 no 0.152 0 0 1 105 PRO QG 137 no 5.0 99.2 0.001 0.001 0.000 4 2 no 0.015 0 0 1 106 GLU QB 165 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 107 GLY QA 125 no 95.0 78.8 0.000 0.001 0.000 5 1 no 0.100 0 0 1 108 TYR QB 55 no 100.0 100.0 0.537 0.537 0.000 12 7 no 0.024 0 0 1 109 ASP QB 131 no 80.0 99.6 0.845 0.849 0.003 4 1 no 0.118 0 0 1 110 ARG QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 110 ARG QD 164 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 110 ARG QG 163 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 111 SER QB 162 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 3 GLU QG 174 no 85.0 29.9 0.057 0.192 0.134 1 1 no 0.259 0 0 2 4 VAL QG 73 no 90.0 38.2 22.222 58.215 35.993 10 6 yes 8.747 51 61 2 5 ASP QB 140 no 80.0 76.6 0.849 1.107 0.259 4 3 yes 1.098 1 3 stop_ save_
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