NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
599319 | 2n2w | 25614 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n2w save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 39 _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 30 _Stereo_assign_list.Total_e_low_states 0.623 _Stereo_assign_list.Total_e_high_states 40.625 _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 VAL QG 15 no 96.7 44.2 0.011 0.024 0.014 6 0 no 0.329 0 0 1 5 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 CYS QB 39 no 50.0 87.0 0.057 0.066 0.009 1 0 no 0.493 0 0 1 12 SER QB 34 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.151 0 0 1 13 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 GLN QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 16 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 LEU QD 18 no 100.0 96.4 4.051 4.200 0.149 5 0 no 0.497 0 0 1 17 GLU QB 13 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.162 0 0 1 17 GLU QG 38 no 0.0 0.0 0.000 0.025 0.025 2 2 no 0.477 0 0 1 18 ASN QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0 1 19 TYR QB 4 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.281 0 0 1 20 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0 1 21 ASN QB 28 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.164 0 0 1 21 ASN QD 37 no 30.0 99.9 0.325 0.325 0.000 2 2 no 0.067 0 0 2 1 PHE QB 17 no 100.0 96.6 0.895 0.926 0.031 5 0 no 0.352 0 0 2 2 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 3 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 2 4 GLN QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 6 LEU QD 10 no 6.7 17.2 0.005 0.028 0.023 7 0 no 0.436 0 0 2 10 HIS QB 7 no 100.0 99.5 0.246 0.247 0.001 8 0 no 0.135 0 0 2 11 LEU QB 24 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.218 0 0 2 11 LEU QD 16 no 13.3 87.4 0.054 0.062 0.008 5 0 no 0.483 0 0 2 12 VAL QG 6 no 100.0 99.7 4.777 4.794 0.017 9 0 no 0.379 0 0 2 13 GLU QG 23 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.190 0 0 2 15 LEU QB 3 no 100.0 100.0 0.610 0.610 0.000 12 2 no 0.054 0 0 2 15 LEU QD 2 no 100.0 0.0 0.000 0.044 0.044 18 8 no 0.439 0 0 2 17 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 18 VAL QG 1 no 100.0 99.2 28.253 28.482 0.230 25 2 no 0.477 0 0 2 19 CYS QB 5 no 16.7 42.0 0.033 0.078 0.045 9 0 no 0.488 0 0 2 22 ARG QB 8 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.142 0 0 2 22 ARG QD 20 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 2 22 ARG QG 21 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.129 0 0 2 23 GLY QA 36 no 36.7 100.0 0.686 0.686 0.000 2 2 no 0.067 0 0 2 24 PHE QB 9 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0 2 28 PRO QD 11 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.277 0 0 stop_ save_
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