NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
381022 | 1iva | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1iva save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 29 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 6.9 _Stereo_assign_list.Deassign_count 8 _Stereo_assign_list.Deassign_percentage 27.6 _Stereo_assign_list.Model_count 16 _Stereo_assign_list.Total_e_low_states 6.405 _Stereo_assign_list.Total_e_high_states 24.798 _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 4 CYS QB 1 no 68.8 85.1 2.128 2.500 0.373 15 4 yes 1.139 1 7 1 5 ILE QG 12 no 100.0 99.2 1.118 1.127 0.010 6 0 no 0.154 0 0 1 8 ASP QB 14 no 56.3 1.6 0.050 3.043 2.993 5 0 yes 1.926 15 46 1 9 TYR QB 24 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.230 0 0 1 10 GLY QA 4 no 37.5 40.4 0.282 0.697 0.416 9 0 yes 1.432 1 8 1 11 ARG QD 19 no 37.5 99.8 0.103 0.104 0.000 3 0 no 0.028 0 0 1 12 CYS QB 6 no 50.0 5.3 0.001 0.019 0.018 7 0 no 0.196 0 0 1 15 GLY QA 29 no 87.5 97.1 0.222 0.229 0.007 1 0 no 0.233 0 0 1 16 GLY QA 13 no 12.5 32.5 0.190 0.585 0.395 5 0 yes 1.785 1 3 1 18 PRO QG 18 no 100.0 74.6 0.074 0.099 0.025 3 0 yes 1.069 1 1 1 19 CYS QB 5 no 37.5 82.9 0.528 0.638 0.109 7 0 no 0.455 0 0 1 20 CYS QB 2 no 100.0 96.2 4.179 4.342 0.163 11 4 no 0.562 0 1 1 24 GLY QA 15 no 43.8 22.3 0.018 0.078 0.061 4 0 no 0.342 0 0 1 25 CYS QB 11 no 100.0 98.8 3.710 3.756 0.046 6 0 no 0.220 0 0 1 26 ILE QG 28 no 68.8 99.4 0.517 0.521 0.003 1 0 no 0.168 0 0 1 28 SER QB 8 no 87.5 76.8 0.548 0.714 0.166 7 4 no 0.834 0 1 1 29 ILE QG 27 no 75.0 99.0 1.083 1.095 0.011 1 0 no 0.212 0 0 1 30 MET QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0 1 30 MET QG 17 no 37.5 96.1 0.024 0.025 0.001 3 0 no 0.064 0 0 1 31 GLY QA 22 yes 93.8 40.4 0.113 0.281 0.167 2 0 yes 1.265 1 3 1 33 ASN QB 7 yes 93.8 71.4 0.471 0.660 0.189 7 4 no 0.834 0 3 1 34 CYS QB 3 no 100.0 82.4 0.963 1.169 0.206 10 0 no 0.604 0 1 1 36 CYS QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 PRO QD 10 no 56.3 37.8 0.301 0.797 0.496 6 0 yes 1.556 3 3 1 39 ARG QB 26 no 75.0 99.3 0.250 0.252 0.002 1 0 no 0.091 0 0 1 40 LEU QD 20 no 87.5 68.9 0.264 0.382 0.119 2 0 no 0.982 0 1 1 43 GLU QB 9 no 62.5 87.6 0.318 0.363 0.045 6 0 no 0.347 0 0 1 43 GLU QG 16 no 93.8 90.5 0.663 0.733 0.069 3 0 no 0.373 0 0 1 45 LEU QD 25 no 62.5 47.5 0.274 0.577 0.303 1 0 yes 1.551 3 7 stop_ save_
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