NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
583849 | 2mm6 | 19847 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mm6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 37 _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 10 _Stereo_assign_list.Total_e_low_states 0.236 _Stereo_assign_list.Total_e_high_states 37.176 _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 1 CYS QB 8 no 100.0 99.7 1.463 1.467 0.004 13 5 no 0.119 0 0 1 2 ARG QG 10 no 100.0 99.8 4.405 4.413 0.009 13 11 no 0.173 0 0 1 3 PRO QB 21 no 100.0 97.7 3.604 3.689 0.085 6 1 no 0.340 0 0 1 3 PRO QD 22 no 100.0 100.0 0.172 0.172 0.000 6 5 no 0.000 0 0 1 3 PRO QG 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 4 TYR QB 26 no 100.0 99.6 0.065 0.066 0.000 5 0 no 0.050 0 0 1 5 GLY QA 14 no 100.0 100.0 0.002 0.002 0.000 11 1 no 0.097 0 0 1 6 TYR QB 13 no 100.0 99.7 0.404 0.405 0.001 11 1 no 0.053 0 0 1 7 ARG QB 19 no 100.0 99.1 0.704 0.710 0.006 7 0 no 0.163 0 0 1 7 ARG QG 36 no 40.0 100.0 0.149 0.149 0.000 1 0 no 0.002 0 0 1 8 CYS QB 2 no 100.0 99.5 2.409 2.420 0.011 18 7 no 0.113 0 0 1 9 ASP QB 6 no 100.0 98.9 1.474 1.491 0.017 14 3 no 0.205 0 0 1 10 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 VAL QG 25 no 90.0 99.7 0.199 0.199 0.001 5 0 no 0.046 0 0 1 12 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 13 ASN QB 16 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0 1 13 ASN QD 18 no 100.0 100.0 0.534 0.534 0.000 8 5 no 0.018 0 0 1 14 GLN QB 17 no 100.0 99.9 1.523 1.524 0.002 8 3 no 0.072 0 0 1 14 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 14 GLN QG 34 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.023 0 0 1 15 CYS QB 9 no 100.0 99.3 5.195 5.233 0.039 13 7 no 0.207 0 0 1 16 CYS QB 3 no 100.0 98.6 0.184 0.186 0.003 16 2 no 0.086 0 0 1 18 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 19 TYR QB 7 no 100.0 74.1 0.005 0.007 0.002 14 4 no 0.106 0 0 1 20 HIS QB 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 21 CYS QB 5 no 100.0 99.3 2.221 2.236 0.015 15 4 no 0.113 0 0 1 23 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 23 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 PRO QB 12 no 100.0 100.0 0.632 0.632 0.000 12 6 no 0.000 0 0 1 24 PRO QD 4 no 50.0 100.0 0.009 0.009 0.000 16 7 no 0.000 0 0 1 25 LEU QD 27 no 100.0 100.0 3.010 3.012 0.001 5 3 no 0.086 0 0 1 26 ILE QG 30 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 27 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 28 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 29 CYS QB 1 no 100.0 99.8 4.476 4.487 0.010 29 10 no 0.269 0 0 1 30 LEU QB 11 no 100.0 100.0 0.000 0.000 0.000 12 2 no 0.022 0 0 1 30 LEU QD 15 no 100.0 99.3 4.101 4.132 0.031 9 3 no 0.260 0 0 stop_ save_
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