NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
378166 | 1gpx | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gpx save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 32 _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 0.159 _Stereo_assign_list.Total_e_high_states 15.669 _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 SER QB 5 no 80.0 97.4 0.149 0.153 0.004 13 2 no 0.118 0 0 1 2 LYS QB 19 no 10.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0 1 3 VAL QG 1 no 100.0 99.9 1.738 1.739 0.001 20 6 no 0.075 0 0 1 4 VAL QG 18 no 90.0 99.8 0.277 0.277 0.001 4 0 no 0.102 0 0 1 5 TYR QB 9 no 100.0 99.8 0.682 0.683 0.001 8 1 no 0.084 0 0 1 6 VAL QG 4 no 100.0 100.0 7.700 7.700 0.000 14 4 no 0.039 0 0 1 7 SER QB 26 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 10 GLY QA 20 no 100.0 100.0 0.028 0.028 0.000 4 2 no 0.000 0 0 1 12 ARG QG 28 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.039 0 0 1 13 ARG QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 ARG QG 32 no 35.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0 1 15 LEU QB 12 no 30.0 99.5 0.008 0.008 0.000 7 2 no 0.021 0 0 1 15 LEU QD 2 no 85.0 74.6 0.095 0.127 0.032 18 8 no 0.256 0 0 1 17 VAL QG 8 no 100.0 84.6 0.252 0.298 0.046 12 2 no 0.255 0 0 1 19 ASP QB 22 no 100.0 100.0 0.332 0.332 0.000 3 0 no 0.000 0 0 1 20 GLY QA 17 no 20.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0 1 21 VAL QG 3 no 100.0 95.7 0.409 0.427 0.018 14 2 no 0.266 0 0 1 22 SER QB 7 no 100.0 98.9 0.624 0.632 0.007 12 1 no 0.132 0 0 1 23 LEU QB 15 no 85.0 100.0 0.131 0.131 0.000 5 3 no 0.000 0 0 1 23 LEU QD 23 no 10.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 24 MET QB 10 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.084 0 0 1 25 GLN QB 11 no 90.0 94.3 0.432 0.458 0.026 7 2 no 0.227 0 0 1 28 VAL QG 16 no 75.0 88.9 0.109 0.123 0.014 4 0 no 0.232 0 0 1 30 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.095 0 0 1 30 ASN QD 21 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.099 0 0 1 50 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 86 CYS QB 14 no 100.0 99.5 0.434 0.436 0.002 6 5 no 0.119 0 0 1 92 PRO QD 30 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.056 0 0 1 92 PRO QG 29 no 100.0 99.9 2.061 2.063 0.002 1 0 no 0.063 0 0 1 95 ASP QB 27 no 10.0 98.5 0.004 0.004 0.000 2 2 no 0.036 0 0 1 99 VAL QG 6 no 80.0 94.2 0.037 0.039 0.002 13 5 no 0.121 0 0 1 101 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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