NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
564466 | 2m9w | 19312 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m9w save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 48 _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 0.096 _Stereo_assign_list.Total_e_high_states 53.904 _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 9 VAL QG 33 no 100.0 100.0 1.122 1.122 0.000 4 0 no 0.000 0 0 1 11 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 LEU QD 4 no 100.0 100.0 6.350 6.351 0.001 18 9 no 0.093 0 0 1 12 SER QB 24 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.217 0 0 1 13 CYS QB 2 no 100.0 99.4 1.883 1.894 0.011 19 0 no 0.372 0 0 1 15 ASN QB 21 no 70.0 93.0 0.001 0.001 0.000 8 4 no 0.032 0 0 1 15 ASN QD 8 no 100.0 98.5 0.192 0.195 0.003 13 11 no 0.104 0 0 1 16 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.039 0 0 1 17 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 LEU QD 29 no 100.0 100.0 1.407 1.407 0.000 5 0 no 0.000 0 0 1 24 TRP QB 23 no 100.0 100.0 0.077 0.077 0.000 7 1 no 0.000 0 0 1 25 ARG QB 25 no 45.0 98.2 0.052 0.053 0.001 6 2 no 0.118 0 0 1 26 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 ASN QB 22 no 100.0 100.0 0.183 0.183 0.000 8 5 no 0.000 0 0 1 27 ASN QD 5 no 95.0 99.9 0.531 0.531 0.001 16 10 no 0.066 0 0 1 29 GLU QB 28 no 100.0 99.7 0.162 0.162 0.001 5 0 no 0.092 0 0 1 29 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 1 31 GLU QB 13 no 100.0 99.8 0.310 0.311 0.001 10 4 no 0.066 0 0 1 31 GLU QG 10 no 0.0 0.0 0.000 0.004 0.004 10 2 no 0.115 0 0 1 32 PRO QB 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.059 0 0 1 32 PRO QG 35 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.065 0 0 1 33 VAL QG 1 no 100.0 100.0 26.061 26.063 0.002 32 13 no 0.118 0 0 1 34 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 ASN QB 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0 1 37 CYS QB 11 no 100.0 100.0 0.030 0.030 0.000 10 3 no 0.000 0 0 1 38 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 39 LEU QB 17 no 85.0 100.0 0.712 0.712 0.000 9 4 no 0.009 0 0 1 39 LEU QD 6 no 100.0 99.8 3.314 3.319 0.005 13 4 no 0.113 0 0 1 41 MET QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0 1 42 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 LEU QB 16 no 100.0 99.0 0.509 0.514 0.005 9 3 no 0.090 0 0 1 43 LEU QD 15 no 100.0 99.8 2.337 2.341 0.004 9 3 no 0.104 0 0 1 44 HIS QB 14 no 100.0 99.9 0.087 0.087 0.000 9 2 no 0.036 0 0 1 46 VAL QG 7 no 100.0 100.0 7.179 7.180 0.000 13 6 no 0.078 0 0 1 47 PRO QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 PRO QD 12 no 100.0 99.7 0.133 0.134 0.000 10 4 no 0.078 0 0 1 48 ARG QB 9 no 100.0 98.4 0.555 0.564 0.009 12 6 no 0.208 0 0 1 48 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 48 ARG QG 19 no 100.0 0.0 0.000 0.017 0.017 8 4 no 0.258 0 0 1 49 PRO QB 38 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0 1 49 PRO QD 18 no 100.0 0.0 0.000 0.013 0.013 8 4 no 0.258 0 0 1 50 LEU QB 26 no 100.0 100.0 0.054 0.054 0.000 6 4 no 0.000 0 0 1 50 LEU QD 3 no 100.0 99.6 0.569 0.571 0.002 19 12 no 0.119 0 0 1 60 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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