NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
560193 | 2m0m | 18811 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m0m 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 2 _Stereo_assign_list.Deassign_percentage 1.1 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 11.547 _Stereo_assign_list.Total_e_high_states 453.095 _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 1 VAL QG 35 no 60.0 98.7 0.486 0.493 0.007 23 4 no 0.179 0 0 1 2 GLY QA 107 no 100.0 97.0 0.182 0.188 0.006 11 1 no 0.140 0 0 1 5 VAL QG 33 no 100.0 93.9 0.031 0.033 0.002 23 2 no 0.152 0 0 1 11 ARG QB 128 no 90.0 99.4 0.042 0.042 0.000 9 2 no 0.048 0 0 1 11 ARG QD 140 no 100.0 0.0 0.000 0.001 0.001 7 3 no 0.048 0 0 1 11 ARG QG 134 no 30.0 100.0 0.210 0.210 0.000 9 5 no 0.000 0 0 1 12 LEU QD 176 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 16 GLU QB 57 no 0.0 0.0 0.000 0.015 0.015 18 8 no 0.121 0 0 1 16 GLU QG 65 no 100.0 0.0 0.000 0.002 0.002 17 8 no 0.040 0 0 1 20 ARG QB 121 no 100.0 11.3 0.002 0.016 0.015 10 2 no 0.166 0 0 1 20 ARG QD 132 no 100.0 0.0 0.000 0.005 0.005 9 3 no 0.091 0 0 1 20 ARG QG 131 no 90.0 100.0 0.190 0.190 0.000 9 3 no 0.019 0 0 1 21 ILE QG 118 no 100.0 100.0 0.045 0.045 0.000 10 0 no 0.243 0 0 1 26 SER QB 87 no 100.0 100.0 0.556 0.556 0.000 13 0 no 0.000 0 0 1 28 LEU QB 40 no 30.0 4.8 0.000 0.001 0.001 22 8 no 0.049 0 0 1 28 LEU QD 11 no 100.0 100.0 16.121 16.123 0.002 35 11 no 0.069 0 0 1 29 VAL QG 25 no 100.0 99.7 3.682 3.693 0.011 28 4 no 0.291 0 0 1 31 GLY QA 169 no 20.0 9.5 0.000 0.004 0.004 3 0 no 0.146 0 0 1 32 GLY QA 168 no 30.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0 1 33 TYR QB 151 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.026 0 0 1 33 TYR QD 174 no 100.0 98.5 0.749 0.760 0.011 2 0 no 0.148 0 0 1 33 TYR QE 167 no 100.0 100.0 20.086 20.091 0.005 3 0 no 0.089 0 0 1 34 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 34 LEU QD 103 no 100.0 100.0 5.509 5.509 0.000 12 5 no 0.031 0 0 1 35 ASN QB 97 no 100.0 93.3 0.186 0.200 0.013 12 3 no 0.335 0 0 1 35 ASN QD 71 no 100.0 99.3 2.136 2.151 0.015 15 3 no 0.335 0 0 1 39 LEU QB 32 no 90.0 23.3 0.000 0.001 0.001 24 6 no 0.069 0 0 1 39 LEU QD 55 no 100.0 100.0 6.593 6.595 0.001 18 5 no 0.072 0 0 1 40 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0 1 40 PRO QG 73 no 100.0 100.0 0.517 0.517 0.000 15 7 no 0.000 0 0 1 42 VAL QG 8 no 100.0 99.7 7.602 7.623 0.021 43 4 no 0.183 0 0 1 43 ILE QG 77 no 100.0 38.0 0.005 0.013 0.008 14 1 no 0.116 0 0 1 45 ASP QB 50 no 100.0 98.0 1.922 1.960 0.038 20 4 no 0.158 0 0 1 46 LEU QB 29 no 100.0 97.8 1.605 1.640 0.035 25 9 no 0.185 0 0 1 46 LEU QD 6 no 100.0 99.9 10.976 10.991 0.014 48 20 no 0.116 0 0 1 47 PHE QD 173 no 70.0 71.0 0.039 0.055 0.016 2 0 no 0.272 0 0 1 49 GLN QB 91 no 100.0 99.8 0.030 0.030 0.000 13 6 no 0.195 0 0 1 49 GLN QE 47 no 100.0 99.1 1.136 1.146 0.010 21 12 no 0.153 0 0 1 49 GLN QG 69 no 60.0 96.4 0.240 0.248 0.009 16 7 no 0.153 0 0 1 50 VAL QG 23 no 100.0 99.9 2.371 2.374 0.003 30 12 no 0.069 0 0 1 51 GLY QA 83 no 100.0 99.9 0.041 0.041 0.000 14 5 no 0.013 0 0 1 55 PRO QB 102 no 100.0 99.6 0.281 0.282 0.001 12 4 no 0.047 0 0 1 55 PRO QD 124 no 100.0 100.0 0.340 0.340 0.000 10 4 no 0.000 0 0 1 56 GLY QA 166 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 57 VAL QG 45 no 100.0 99.2 0.949 0.956 0.008 21 3 no 0.114 0 0 1 58 SER QB 117 no 100.0 100.0 0.181 0.181 0.000 10 0 no 0.015 0 0 1 61 GLU QG 113 no 20.0 90.1 0.069 0.077 0.008 11 3 no 0.114 0 0 1 62 VAL QG 15 no 100.0 100.0 12.646 12.646 0.000 33 7 no 0.027 0 0 1 63 LEU QB 46 no 100.0 100.0 0.000 0.000 0.000 21 8 no 0.029 0 0 1 63 LEU QD 17 no 100.0 98.1 3.583 3.655 0.071 33 15 no 0.257 0 0 1 64 ILE QG 75 no 100.0 97.4 0.596 0.612 0.016 14 0 no 0.138 0 0 1 65 GLN QE 43 no 90.0 99.9 1.229 1.231 0.001 22 11 no 0.061 0 0 1 65 GLN QG 67 no 100.0 7.8 0.000 0.006 0.006 17 11 no 0.173 0 0 1 66 VAL QG 19 no 90.0 84.7 0.228 0.269 0.041 32 10 no 0.188 0 0 1 67 LEU QB 112 no 100.0 99.9 0.075 0.075 0.000 11 3 no 0.019 0 0 1 67 LEU QD 59 no 100.0 99.4 5.318 5.351 0.033 17 3 no 0.227 0 0 1 68 LEU QB 89 no 100.0 100.0 0.052 0.052 0.000 13 4 no 0.000 0 0 1 68 LEU QD 82 no 100.0 98.6 1.386 1.406 0.020 14 5 no 0.193 0 0 1 69 GLU QB 142 no 100.0 100.0 0.044 0.044 0.000 6 0 no 0.000 0 0 1 69 GLU QG 111 no 40.0 97.8 0.043 0.044 0.001 11 3 no 0.085 0 0 1 70 ILE QG 62 no 100.0 93.1 0.091 0.097 0.007 17 6 no 0.104 0 0 1 71 VAL QG 12 no 100.0 99.9 18.788 18.810 0.023 34 6 no 0.145 0 0 1 74 LEU QB 101 no 100.0 0.0 0.000 0.028 0.028 12 4 no 0.184 0 0 1 74 LEU QD 38 no 100.0 100.0 0.009 0.009 0.000 22 5 no 0.202 0 0 1 75 ILE QG 52 no 100.0 100.0 1.622 1.622 0.000 20 5 no 0.053 0 0 1 77 ILE QG 54 no 100.0 99.4 0.077 0.077 0.000 18 2 no 0.055 0 0 1 78 LEU QB 78 no 100.0 98.0 1.220 1.245 0.025 14 2 no 0.181 0 0 1 78 LEU QD 34 no 100.0 94.7 0.591 0.625 0.033 23 3 no 0.224 0 0 1 80 SER QB 150 no 100.0 99.9 0.888 0.890 0.001 5 0 no 0.097 0 0 1 83 VAL QG 86 no 100.0 100.0 5.674 5.675 0.002 13 0 no 0.136 0 0 1 84 GLY QA 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 85 GLN QE 165 no 70.0 100.0 0.370 0.370 0.000 3 0 no 0.000 0 0 1 86 VAL QG 24 no 100.0 99.6 9.896 9.940 0.044 29 8 no 0.256 0 0 1 87 ASP QB 137 no 80.0 97.8 0.836 0.855 0.019 7 0 no 0.175 0 0 1 88 PHE QB 152 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 88 PHE QD 144 no 90.0 85.5 27.059 31.650 4.592 6 4 yes 2.297 10 10 1 90 SER QB 149 no 40.0 99.6 0.017 0.017 0.000 5 0 no 0.021 0 0 1 91 VAL QG 18 no 100.0 99.3 6.572 6.621 0.049 32 4 no 0.239 0 0 1 92 GLY QA 164 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 98 VAL QG 70 no 100.0 100.0 1.040 1.040 0.000 15 1 no 0.000 0 0 1 99 GLY QA 125 no 100.0 96.4 0.076 0.079 0.003 9 0 no 0.091 0 0 1 100 GLN QE 148 no 100.0 100.0 1.146 1.146 0.000 5 0 no 0.027 0 0 1 102 MET QB 138 no 100.0 100.0 1.474 1.474 0.000 7 1 no 0.002 0 0 1 102 MET QG 135 no 80.0 100.0 0.490 0.490 0.000 8 1 no 0.036 0 0 1 103 GLN QE 94 no 90.0 99.7 0.062 0.062 0.000 12 2 no 0.024 0 0 1 104 VAL QG 4 no 100.0 99.6 7.082 7.112 0.030 49 13 no 0.213 0 0 1 105 VAL QG 1 no 100.0 99.6 12.335 12.388 0.052 52 11 no 0.257 0 0 1 107 GLY QA 172 no 80.0 99.7 0.005 0.005 0.000 2 0 no 0.012 0 0 2 1 VAL QG 27 no 100.0 99.3 2.031 2.045 0.014 25 4 no 0.200 0 0 2 2 GLY QA 106 no 90.0 99.7 0.217 0.218 0.001 11 1 no 0.052 0 0 2 5 VAL QG 26 no 100.0 74.7 0.017 0.023 0.006 25 3 no 0.120 0 0 2 11 ARG QB 127 no 90.0 88.2 0.037 0.042 0.005 9 2 no 0.222 0 0 2 11 ARG QD 139 no 100.0 0.0 0.000 0.001 0.001 7 3 no 0.065 0 0 2 11 ARG QG 133 no 20.0 100.0 0.059 0.059 0.000 9 5 no 0.011 0 0 2 12 LEU QD 175 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 16 GLU QB 56 no 100.0 0.0 0.000 0.005 0.005 18 8 no 0.063 0 0 2 16 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 17 8 no 0.020 0 0 2 20 ARG QB 120 no 100.0 0.1 0.000 0.016 0.016 10 2 no 0.154 0 0 2 20 ARG QD 130 no 100.0 0.0 0.000 0.003 0.003 9 3 no 0.126 0 0 2 20 ARG QG 129 no 100.0 100.0 0.201 0.201 0.000 9 3 no 0.000 0 0 2 21 ILE QG 116 no 100.0 100.0 0.035 0.035 0.000 10 0 no 0.204 0 0 2 26 SER QB 85 no 100.0 100.0 0.483 0.483 0.000 13 0 no 0.000 0 0 2 28 LEU QB 39 no 10.0 39.8 0.002 0.004 0.002 22 8 no 0.063 0 0 2 28 LEU QD 13 no 100.0 100.0 16.183 16.185 0.002 34 11 no 0.087 0 0 2 29 VAL QG 16 no 100.0 75.5 14.052 18.621 4.569 33 8 yes 2.576 10 10 2 31 GLY QA 163 no 80.0 39.5 0.001 0.003 0.002 3 0 no 0.107 0 0 2 32 GLY QA 162 no 20.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0 2 33 TYR QB 147 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.036 0 0 2 33 TYR QD 161 no 100.0 97.4 0.952 0.977 0.025 3 0 no 0.317 0 0 2 33 TYR QE 160 no 100.0 99.9 19.922 19.935 0.013 3 0 no 0.240 0 0 2 34 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 2 34 LEU QD 114 no 100.0 100.0 5.559 5.559 0.000 11 4 no 0.024 0 0 2 35 ASN QB 96 no 100.0 93.7 0.194 0.207 0.013 12 3 no 0.332 0 0 2 35 ASN QD 95 no 100.0 98.1 0.688 0.701 0.013 12 3 no 0.332 0 0 2 39 LEU QB 31 no 100.0 34.7 0.001 0.002 0.001 24 6 no 0.087 0 0 2 39 LEU QD 60 no 100.0 100.0 6.546 6.547 0.001 17 5 no 0.060 0 0 2 40 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.000 0 0 2 40 PRO QG 72 no 100.0 100.0 0.514 0.514 0.000 15 7 no 0.000 0 0 2 42 VAL QG 7 no 100.0 99.8 6.979 6.992 0.012 43 4 no 0.133 0 0 2 43 ILE QG 76 no 100.0 54.6 0.011 0.021 0.009 14 1 no 0.146 0 0 2 45 ASP QB 49 no 100.0 97.0 1.937 1.996 0.059 20 4 no 0.242 0 0 2 46 LEU QB 28 no 100.0 97.8 1.535 1.570 0.035 25 9 no 0.186 0 0 2 46 LEU QD 5 no 100.0 99.9 11.290 11.298 0.008 48 20 no 0.104 0 0 2 47 PHE QD 171 no 80.0 90.8 0.077 0.085 0.008 2 0 no 0.276 0 0 2 49 GLN QB 90 no 100.0 99.5 0.023 0.023 0.000 13 6 no 0.190 0 0 2 49 GLN QE 53 no 100.0 93.1 1.135 1.220 0.084 20 13 no 0.493 0 0 2 49 GLN QG 63 no 60.0 78.1 0.293 0.375 0.082 17 8 no 0.493 0 0 2 50 VAL QG 22 no 100.0 99.9 2.850 2.852 0.002 30 12 no 0.082 0 0 2 51 GLY QA 81 no 100.0 99.9 0.047 0.047 0.000 14 5 no 0.021 0 0 2 55 PRO QB 100 no 100.0 99.7 0.279 0.280 0.001 12 4 no 0.043 0 0 2 55 PRO QD 123 no 100.0 100.0 0.326 0.326 0.000 10 4 no 0.000 0 0 2 56 GLY QA 159 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 2 57 VAL QG 44 no 100.0 99.1 0.833 0.841 0.007 21 3 no 0.104 0 0 2 58 SER QB 115 no 100.0 100.0 0.179 0.179 0.000 10 0 no 0.017 0 0 2 61 GLU QG 110 no 90.0 35.7 0.003 0.007 0.005 11 3 no 0.104 0 0 2 62 VAL QG 14 no 100.0 100.0 13.330 13.331 0.001 33 7 no 0.052 0 0 2 63 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 22 9 no 0.000 0 0 2 63 LEU QD 21 no 80.0 17.6 0.026 0.146 0.120 30 12 no 0.271 0 0 2 64 ILE QG 74 no 100.0 97.3 0.532 0.547 0.015 14 0 no 0.144 0 0 2 65 GLN QE 42 no 100.0 99.8 1.360 1.364 0.003 22 11 no 0.094 0 0 2 65 GLN QG 66 no 100.0 1.6 0.000 0.003 0.003 17 11 no 0.169 0 0 2 66 VAL QG 20 no 90.0 91.3 0.224 0.246 0.021 30 10 no 0.146 0 0 2 67 LEU QB 109 no 100.0 99.9 0.082 0.082 0.000 11 3 no 0.032 0 0 2 67 LEU QD 58 no 100.0 99.5 5.544 5.573 0.029 17 3 no 0.187 0 0 2 68 LEU QB 88 no 100.0 100.0 0.049 0.049 0.000 13 4 no 0.003 0 0 2 68 LEU QD 99 no 100.0 99.8 1.222 1.225 0.002 12 4 no 0.157 0 0 2 69 GLU QB 141 no 100.0 100.0 0.043 0.043 0.000 6 0 no 0.000 0 0 2 69 GLU QG 108 no 60.0 97.9 0.103 0.105 0.002 11 3 no 0.101 0 0 2 70 ILE QG 61 no 100.0 96.8 0.095 0.098 0.003 17 6 no 0.093 0 0 2 71 VAL QG 10 no 100.0 99.8 18.441 18.473 0.032 36 7 no 0.188 0 0 2 74 LEU QB 98 no 100.0 0.0 0.000 0.028 0.028 12 4 no 0.185 0 0 2 74 LEU QD 37 no 100.0 100.0 0.017 0.017 0.000 22 5 no 0.234 0 0 2 75 ILE QG 51 no 100.0 100.0 1.588 1.589 0.000 20 5 no 0.060 0 0 2 77 ILE QG 48 no 100.0 97.5 0.065 0.067 0.002 20 4 no 0.102 0 0 2 78 LEU QB 68 no 100.0 97.7 1.428 1.461 0.033 16 3 no 0.181 0 0 2 78 LEU QD 36 no 100.0 94.9 0.678 0.715 0.037 22 2 no 0.215 0 0 2 80 SER QB 119 no 100.0 99.1 0.762 0.768 0.007 10 2 no 0.129 0 0 2 83 VAL QG 84 no 100.0 99.8 6.847 6.862 0.015 13 0 no 0.237 0 0 2 84 GLY QA 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 85 GLN QE 158 no 70.0 100.0 0.329 0.329 0.000 3 0 no 0.001 0 0 2 86 VAL QG 30 no 100.0 99.1 10.739 10.838 0.099 24 2 no 0.461 0 0 2 87 ASP QB 136 no 80.0 96.1 0.712 0.741 0.029 7 0 no 0.279 0 0 2 88 PHE QB 156 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0 2 88 PHE QD 143 no 100.0 99.0 32.681 33.016 0.335 6 3 no 0.630 0 2 2 90 SER QB 146 no 50.0 95.8 0.031 0.032 0.001 5 0 no 0.105 0 0 2 91 VAL QG 9 no 100.0 98.8 18.872 19.092 0.220 40 4 no 0.334 0 0 2 92 GLY QA 157 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 2 98 VAL QG 105 no 100.0 100.0 0.944 0.944 0.000 11 0 no 0.000 0 0 2 99 GLY QA 104 no 100.0 98.7 0.065 0.066 0.001 11 0 no 0.045 0 0 2 100 GLN QE 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0 2 102 MET QB 122 no 100.0 98.8 1.477 1.494 0.017 10 3 no 0.193 0 0 2 102 MET QG 126 no 80.0 100.0 0.457 0.457 0.000 9 1 no 0.018 0 0 2 103 GLN QE 145 no 20.0 100.0 0.001 0.001 0.000 5 0 no 0.002 0 0 2 104 VAL QG 3 no 100.0 99.3 7.164 7.212 0.048 49 13 no 0.245 0 0 2 105 VAL QG 2 no 100.0 99.6 12.410 12.460 0.050 50 9 no 0.266 0 0 2 107 GLY QA 170 no 80.0 100.0 0.005 0.005 0.000 2 0 no 0.001 0 0 stop_ save_
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