Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
589881 | 2mqh RC | 25033 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_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 0.000
_Stereo_assign_list.Total_e_high_states 44.564
_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 15 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 GLN QB 34 no 100.0 100.0 0.940 0.940 0.000 3 0 no 0.000 0 0
1 19 GLN QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 VAL QG 1 no 100.0 100.0 8.377 8.377 0.000 24 5 no 0.005 0 0
1 24 TRP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 26 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLY QA 47 no 100.0 100.0 0.370 0.370 0.000 2 0 no 0.000 0 0
1 32 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 33 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 36 PRO QD 13 no 100.0 100.0 1.809 1.809 0.000 7 0 no 0.000 0 0
1 43 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 VAL QG 5 no 100.0 100.0 4.300 4.300 0.000 11 0 no 0.000 0 0
1 49 ASN QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 59 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QB 14 no 100.0 100.0 0.868 0.868 0.000 7 1 no 0.000 0 0
1 60 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLY QA 6 no 100.0 100.0 4.017 4.017 0.000 9 0 no 0.000 0 0
1 62 GLU QB 11 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 63 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 VAL QG 4 no 100.0 100.0 8.059 8.059 0.000 15 3 no 0.000 0 0
1 65 GLU QB 15 no 100.0 100.0 0.635 0.635 0.000 6 0 no 0.000 0 0
1 65 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 PHE QB 7 no 100.0 100.0 0.700 0.700 0.000 9 2 no 0.000 0 0
1 67 GLU QB 24 no 100.0 100.0 0.277 0.277 0.000 4 0 no 0.000 0 0
1 67 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 69 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QB 23 no 100.0 100.0 1.408 1.408 0.000 4 0 no 0.000 0 0
1 75 ARG QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 VAL QG 2 no 100.0 100.0 4.039 4.039 0.000 21 6 no 0.001 0 0
1 80 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ASN QD 51 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 81 VAL QG 3 no 100.0 100.0 8.764 8.764 0.000 20 7 no 0.002 0 0
stop_
save_