NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
371218 | 1cej | 4437 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cej save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 23 _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 32 _Stereo_assign_list.Total_e_low_states 0.032 _Stereo_assign_list.Total_e_high_states 14.490 _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 13 PRO QB 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 15 ASN QB 23 no 75.0 100.0 0.172 0.172 0.000 1 1 no 0.018 0 0 1 22 LEU QB 21 no 100.0 99.4 0.304 0.306 0.002 1 0 no 0.174 0 0 1 30 CYS QB 13 no 3.1 72.0 0.000 0.000 0.000 2 1 no 0.039 0 0 1 31 LEU QD 2 no 100.0 100.0 2.303 2.303 0.000 12 0 no 0.022 0 0 1 32 LEU QB 20 no 96.9 100.0 0.232 0.232 0.000 1 0 no 0.000 0 0 1 32 LEU QD 3 no 100.0 100.0 2.598 2.598 0.000 10 0 no 0.027 0 0 1 33 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 34 TYR QB 7 no 93.8 100.0 0.139 0.139 0.000 3 1 no 0.039 0 0 1 35 LYS QB 12 no 100.0 99.6 0.943 0.946 0.003 2 1 no 0.083 0 0 1 41 CYS QB 11 no 100.0 100.0 1.159 1.159 0.000 2 1 no 0.018 0 0 1 42 VAL QG 1 no 100.0 99.2 2.092 2.108 0.016 16 1 no 0.206 0 0 1 45 PRO QB 18 no 100.0 100.0 0.496 0.496 0.000 1 0 no 0.031 0 0 1 47 PRO QB 5 no 100.0 100.0 2.201 2.201 0.000 4 0 no 0.032 0 0 1 50 ASN QB 10 no 100.0 100.0 0.502 0.502 0.000 2 0 no 0.048 0 0 1 52 ASN QD 17 no 43.8 99.8 0.066 0.067 0.000 1 0 no 0.042 0 0 1 53 ASN QB 16 no 9.4 77.2 0.003 0.004 0.001 1 0 no 0.085 0 0 1 53 ASN QD 9 no 62.5 99.2 0.641 0.646 0.005 2 0 no 0.130 0 0 1 56 CYS QB 4 no 100.0 99.5 0.443 0.445 0.002 4 0 no 0.143 0 0 1 62 CYS QB 15 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 76 CYS QB 6 no 21.9 98.9 0.040 0.041 0.000 3 0 no 0.050 0 0 1 78 CYS QB 8 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 81 PRO QB 14 no 90.6 99.5 0.125 0.126 0.001 1 0 no 0.071 0 0 stop_ save_
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