NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
580882 | 2mit | 19693 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mit save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 60 _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 1.073 _Stereo_assign_list.Total_e_high_states 128.927 _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 3 CYS QB 20 no 100.0 100.0 1.010 1.010 0.000 16 9 no 0.000 0 0 1 4 TYR QB 58 no 70.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0 1 5 CYS QB 18 no 100.0 98.7 1.037 1.051 0.014 16 8 no 0.138 0 0 1 6 ARG QB 36 no 100.0 99.1 2.626 2.649 0.023 9 1 no 0.399 0 0 1 8 GLY QA 56 no 75.0 86.2 0.028 0.032 0.004 6 2 no 0.399 0 0 1 9 ARG QB 32 no 100.0 99.6 0.171 0.172 0.001 10 0 no 0.071 0 0 1 10 CYS QB 46 no 100.0 97.8 0.843 0.862 0.019 7 4 no 0.181 0 0 1 16 LEU QB 44 no 100.0 99.2 0.743 0.749 0.006 8 4 no 0.092 0 0 1 16 LEU QD 17 no 100.0 99.9 1.253 1.255 0.001 16 8 no 0.069 0 0 1 17 SER QB 30 no 65.0 99.7 0.056 0.056 0.000 12 3 no 0.041 0 0 1 18 GLY QA 38 no 45.0 9.5 0.018 0.187 0.169 9 5 no 0.667 0 2 1 19 VAL QG 24 no 100.0 99.9 10.529 10.534 0.005 14 2 no 0.118 0 0 1 20 CYS QB 12 no 100.0 99.5 2.164 2.176 0.012 17 8 no 0.120 0 0 1 21 GLU QB 40 no 35.0 87.1 0.036 0.041 0.005 8 3 no 0.095 0 0 1 21 GLU QG 14 no 70.0 95.2 0.114 0.120 0.006 16 6 no 0.089 0 0 1 22 ILE QG 4 no 100.0 99.9 2.453 2.456 0.003 22 6 no 0.053 0 0 1 23 SER QB 50 no 100.0 100.0 0.587 0.587 0.000 6 0 no 0.039 0 0 1 24 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 25 ARG QB 26 no 100.0 99.9 0.296 0.296 0.000 12 1 no 0.029 0 0 1 25 ARG QG 52 no 100.0 96.2 0.292 0.304 0.012 6 1 no 0.261 0 0 1 26 LEU QD 6 no 100.0 99.6 2.683 2.694 0.012 22 7 no 0.106 0 0 1 27 TYR QB 10 no 100.0 99.6 2.928 2.939 0.011 17 6 no 0.120 0 0 1 28 ARG QD 22 no 100.0 95.7 0.597 0.624 0.027 15 4 no 0.151 0 0 1 28 ARG QG 28 no 100.0 31.9 0.009 0.029 0.020 12 2 no 0.208 0 0 1 28 ARG QH1 55 no 100.0 99.6 1.259 1.265 0.006 6 2 no 0.106 0 0 1 29 LEU QB 8 no 100.0 96.7 4.683 4.843 0.160 22 12 no 0.667 0 2 1 29 LEU QD 2 no 100.0 99.8 26.810 26.855 0.045 40 14 no 0.288 0 0 1 30 CYS QB 43 no 100.0 96.6 0.564 0.583 0.020 8 4 no 0.181 0 0 1 31 CYS QB 34 no 100.0 99.2 0.124 0.125 0.001 9 0 no 0.057 0 0 1 32 ARG QG 49 no 5.0 100.0 0.007 0.007 0.000 6 0 no 0.000 0 0 2 3 CYS QB 19 no 100.0 100.0 0.856 0.856 0.000 16 9 no 0.016 0 0 2 4 TYR QB 57 no 80.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0 2 5 CYS QB 16 no 100.0 98.8 1.042 1.055 0.013 16 8 no 0.141 0 0 2 6 ARG QB 35 no 100.0 99.5 2.606 2.620 0.014 9 1 no 0.434 0 0 2 8 GLY QA 54 no 65.0 60.5 0.014 0.023 0.009 6 2 no 0.434 0 0 2 9 ARG QB 31 no 100.0 99.6 0.188 0.189 0.001 10 0 no 0.069 0 0 2 10 CYS QB 45 no 95.0 97.6 0.884 0.906 0.022 7 4 no 0.250 0 0 2 16 LEU QB 42 no 100.0 98.9 0.757 0.766 0.008 8 4 no 0.104 0 0 2 16 LEU QD 15 no 100.0 99.9 1.168 1.169 0.001 16 8 no 0.058 0 0 2 17 SER QB 29 no 60.0 99.7 0.021 0.021 0.000 12 3 no 0.021 0 0 2 18 GLY QA 37 no 55.0 20.0 0.030 0.150 0.120 9 5 no 0.566 0 1 2 19 VAL QG 23 no 100.0 99.9 10.944 10.951 0.007 14 2 no 0.105 0 0 2 20 CYS QB 11 no 100.0 99.5 2.090 2.101 0.011 17 8 no 0.116 0 0 2 21 GLU QB 39 no 45.0 90.2 0.053 0.059 0.006 8 3 no 0.115 0 0 2 21 GLU QG 13 no 95.0 95.6 0.152 0.159 0.007 16 6 no 0.114 0 0 2 22 ILE QG 3 no 100.0 99.9 2.585 2.588 0.003 22 6 no 0.078 0 0 2 23 SER QB 48 no 100.0 99.9 0.580 0.580 0.001 6 0 no 0.100 0 0 2 24 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 2 25 ARG QB 25 no 100.0 100.0 0.302 0.302 0.000 12 1 no 0.017 0 0 2 25 ARG QG 51 no 100.0 97.7 0.265 0.271 0.006 6 1 no 0.107 0 0 2 26 LEU QD 5 no 100.0 99.5 2.483 2.496 0.013 22 7 no 0.115 0 0 2 27 TYR QB 9 no 100.0 99.6 3.117 3.128 0.012 17 6 no 0.116 0 0 2 28 ARG QD 21 no 100.0 95.2 0.633 0.665 0.032 15 4 no 0.180 0 0 2 28 ARG QG 27 no 100.0 29.3 0.010 0.035 0.025 12 2 no 0.246 0 0 2 28 ARG QH1 53 no 100.0 99.5 1.323 1.329 0.006 6 2 no 0.101 0 0 2 29 LEU QB 7 no 100.0 97.5 4.562 4.678 0.116 22 12 no 0.566 0 1 2 29 LEU QD 1 no 100.0 99.9 26.809 26.848 0.039 40 14 no 0.141 0 0 2 30 CYS QB 41 no 95.0 93.1 0.249 0.267 0.019 8 4 no 0.177 0 0 2 31 CYS QB 33 no 100.0 99.3 0.107 0.108 0.001 9 0 no 0.052 0 0 2 32 ARG QG 47 no 10.0 98.9 0.088 0.089 0.001 6 0 no 0.093 0 0 stop_ save_
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