NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
597621 | 2mwc | 25308 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mwc save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 29 _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 0.219 _Stereo_assign_list.Total_e_high_states 51.836 _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 6 VAL QG 17 no 90.0 99.9 0.419 0.419 0.000 10 2 no 0.056 0 0 1 7 VAL QG 15 no 100.0 99.8 6.440 6.451 0.011 12 0 no 0.167 0 0 1 8 ARG QG 25 no 100.0 0.0 0.000 0.046 0.046 4 0 no 0.244 0 0 1 9 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 LEU QD 8 no 100.0 100.0 4.239 4.239 0.001 15 1 no 0.081 0 0 1 13 VAL QG 6 no 100.0 97.2 0.533 0.549 0.016 16 2 no 0.191 0 0 1 16 LEU QD 24 no 5.0 8.3 0.000 0.001 0.000 4 0 no 0.061 0 0 1 22 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0 1 27 LEU QD 13 no 85.0 99.0 1.221 1.233 0.012 13 2 no 0.222 0 0 1 32 VAL QG 20 no 85.0 99.3 1.860 1.872 0.013 6 0 no 0.274 0 0 1 38 LEU QD 14 no 100.0 99.8 3.650 3.659 0.009 12 0 no 0.151 0 0 1 39 LEU QD 2 no 100.0 99.0 3.157 3.190 0.033 23 11 no 0.260 0 0 1 44 VAL QG 12 no 55.0 99.9 0.528 0.528 0.000 14 7 no 0.088 0 0 1 45 ARG QD 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 49 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 52 VAL QG 18 no 100.0 99.6 10.962 11.005 0.043 10 3 no 0.279 0 0 1 53 VAL QG 11 no 100.0 99.8 3.104 3.109 0.005 14 5 no 0.165 0 0 1 59 LEU QD 16 no 75.0 99.9 1.778 1.779 0.001 10 0 no 0.095 0 0 1 62 LEU QD 10 no 75.0 99.5 1.204 1.209 0.006 14 4 no 0.168 0 0 1 63 LEU QD 7 no 95.0 99.6 0.415 0.417 0.002 16 7 no 0.139 0 0 1 64 LEU QD 21 no 65.0 99.2 0.121 0.122 0.001 6 1 no 0.121 0 0 1 65 LEU QD 5 no 95.0 99.8 1.024 1.026 0.002 17 7 no 0.121 0 0 1 68 LEU QD 9 no 10.0 99.5 0.005 0.005 0.000 15 8 no 0.024 0 0 1 70 PRO QD 26 no 100.0 99.9 2.774 2.777 0.002 2 0 no 0.084 0 0 1 76 VAL QG 4 no 100.0 100.0 1.809 1.809 0.001 17 3 no 0.069 0 0 1 79 LEU QD 19 no 60.0 96.1 0.269 0.280 0.011 6 0 no 0.166 0 0 1 84 VAL QG 22 no 100.0 99.9 1.390 1.391 0.001 5 0 no 0.075 0 0 1 89 LEU QD 3 no 85.0 99.7 1.439 1.443 0.004 18 9 no 0.163 0 0 1 91 VAL QG 1 no 100.0 100.0 3.276 3.276 0.000 28 6 no 0.017 0 0 stop_ save_
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