NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
376228 | 1f96 | 4911 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1f96 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 38 _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 0.015 _Stereo_assign_list.Total_e_high_states 24.540 _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 7 VAL QG 16 no 100.0 100.0 0.000 0.000 0.000 16 0 no 0.031 0 0 1 10 ASN QD 30 no 30.0 99.8 0.128 0.129 0.000 3 0 no 0.059 0 0 1 18 GLN QE 20 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.061 0 0 1 19 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 VAL QG 6 no 40.0 97.5 0.014 0.015 0.000 29 1 no 0.042 0 0 1 27 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 LEU QD 18 no 100.0 100.0 0.593 0.593 0.000 15 0 no 0.000 0 0 1 33 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 58 VAL QG 10 no 100.0 100.0 1.406 1.406 0.000 20 0 no 0.033 0 0 1 61 ASN QD 22 no 100.0 99.6 0.758 0.761 0.003 7 0 no 0.131 0 0 1 66 VAL QG 4 no 100.0 100.0 1.454 1.454 0.000 35 3 no 0.046 0 0 1 78 LEU QD 12 no 100.0 100.0 1.468 1.468 0.000 20 1 no 0.048 0 0 1 80 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 81 VAL QG 15 no 100.0 100.0 0.000 0.000 0.000 16 0 no 0.001 0 0 1 84 LEU QD 8 no 100.0 100.0 2.946 2.946 0.000 22 3 no 0.016 0 0 1 85 LEU QD 2 no 100.0 100.0 3.291 3.291 0.000 36 0 no 0.006 0 0 2 7 VAL QG 14 no 100.0 100.0 0.000 0.000 0.000 16 0 no 0.026 0 0 2 10 ASN QD 28 no 30.0 100.0 0.175 0.175 0.000 3 0 no 0.013 0 0 2 18 GLN QE 19 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.094 0 0 2 19 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 22 VAL QG 5 no 10.0 4.9 0.000 0.000 0.000 29 1 no 0.031 0 0 2 27 GLN QE 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 29 LEU QD 17 no 95.0 100.0 0.621 0.621 0.000 15 0 no 0.000 0 0 2 33 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 51 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 2 58 VAL QG 9 no 100.0 100.0 1.702 1.702 0.000 20 0 no 0.044 0 0 2 61 ASN QD 21 no 100.0 99.7 0.956 0.959 0.003 7 0 no 0.125 0 0 2 66 VAL QG 3 no 100.0 100.0 1.715 1.715 0.000 36 3 no 0.030 0 0 2 78 LEU QD 11 no 100.0 99.9 1.238 1.239 0.001 20 1 no 0.058 0 0 2 80 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 81 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 2 84 LEU QD 7 no 100.0 100.0 2.828 2.828 0.000 22 3 no 0.015 0 0 2 85 LEU QD 1 no 100.0 100.0 3.230 3.230 0.000 36 0 no 0.066 0 0 3 8 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 3 12 LEU QD 38 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 4 8 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 4 12 LEU QD 37 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 stop_ save_
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