NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
388332 | 1n1u | 5609 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1n1u save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 24 _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 0.180 _Stereo_assign_list.Total_e_high_states 4.652 _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 GLU QB 13 no 100.0 0.0 0.000 0.007 0.007 6 6 no 0.135 0 0 1 3 GLU QG 12 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.233 0 0 1 7 GLY QA 24 no 0.0 0.0 0.000 0.042 0.042 2 0 no 0.226 0 0 1 8 GLY QA 17 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.183 0 0 1 10 CYS QB 6 no 100.0 93.3 0.345 0.369 0.025 9 1 no 0.186 0 0 1 13 PRO QB 23 no 35.0 99.1 0.004 0.004 0.000 2 0 no 0.022 0 0 1 13 PRO QD 16 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.046 0 0 1 13 PRO QG 15 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.116 0 0 1 17 CYS QB 22 no 100.0 97.4 0.003 0.003 0.000 2 0 no 0.029 0 0 1 18 SER QB 4 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.069 0 0 1 20 PRO QB 3 no 100.0 98.2 1.231 1.253 0.022 18 0 no 0.149 0 0 1 20 PRO QD 7 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.027 0 0 1 20 PRO QG 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 CYS QB 2 no 100.0 99.2 2.846 2.868 0.023 24 7 no 0.158 0 0 1 24 ARG QB 11 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.085 0 0 1 24 ARG QD 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.053 0 0 1 24 ARG QG 14 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0 1 25 ASN QB 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 26 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 28 PRO QB 8 no 95.0 66.4 0.043 0.065 0.022 6 0 no 0.191 0 0 1 28 PRO QD 10 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.059 0 0 1 28 PRO QG 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 26 20 no 0.000 0 0 stop_ save_
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