NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
573667 | 2m5x | 19085 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m5x save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 41 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 3 _Stereo_assign_list.Deassign_percentage 7.3 _Stereo_assign_list.Model_count 17 _Stereo_assign_list.Total_e_low_states 43.472 _Stereo_assign_list.Total_e_high_states 110.208 _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 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 8 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 8 GLU QG 41 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 9 TRP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0 1 11 PRO QB 7 no 100.0 100.0 1.374 1.374 0.000 13 2 no 0.002 0 0 1 11 PRO QD 14 no 100.0 100.0 7.487 7.488 0.000 9 0 no 0.010 0 0 1 11 PRO QG 15 no 100.0 100.0 0.000 0.000 0.000 9 3 no 0.015 0 0 1 12 VAL QG 2 no 100.0 96.8 20.956 21.648 0.691 24 5 yes 1.276 9 9 1 13 CYS QB 16 no 100.0 100.0 1.332 1.332 0.000 8 0 no 0.003 0 0 1 14 GLY QA 10 no 100.0 52.6 5.337 10.148 4.811 11 3 no 0.002 0 0 1 15 LYS QB 17 no 100.0 100.0 0.976 0.976 0.000 8 1 no 0.004 0 0 1 15 LYS QG 12 no 100.0 100.0 0.882 0.882 0.000 11 5 no 0.006 0 0 1 16 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 TYR QB 5 no 100.0 94.8 1.994 2.103 0.109 18 10 no 0.000 0 0 1 20 TYR QD 3 no 52.9 16.2 5.633 34.797 29.163 23 10 yes 3.386 118 126 1 21 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 ASN QB 11 no 100.0 100.0 1.178 1.178 0.000 11 4 no 0.011 0 0 1 22 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.009 0 0 1 23 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 25 TRP QB 8 no 76.5 2.6 0.163 6.320 6.157 13 4 no 0.001 0 0 1 26 LEU QB 6 no 100.0 98.6 1.116 1.131 0.016 14 7 no 0.000 0 0 1 26 LEU QD 1 no 100.0 93.6 9.449 10.091 0.642 30 10 yes 1.227 7 9 1 27 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 GLU QB 21 no 100.0 100.0 0.344 0.344 0.000 6 0 no 0.000 0 0 1 31 VAL QG 4 no 100.0 62.7 3.163 5.045 1.882 22 5 no 0.011 0 0 1 32 GLY QA 19 no 100.0 100.0 1.546 1.546 0.000 7 2 no 0.000 0 0 1 33 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 33 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 34 ASP QB 13 no 100.0 100.0 1.840 1.840 0.000 10 2 no 0.005 0 0 1 36 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 GLU QG 34 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0 1 37 GLY QA 33 no 100.0 100.0 1.804 1.804 0.000 3 1 no 0.000 0 0 1 38 GLU QB 20 no 5.9 98.2 0.000 0.000 0.000 6 0 no 0.003 0 0 1 38 GLU QG 9 no 58.8 100.0 0.161 0.161 0.000 12 4 no 0.016 0 0 1 39 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 stop_ save_
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