Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
402886 | 1wh3 RC | 10087 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wh3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_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 251.601
_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 7 GLY QA 45 no 100.0 100.0 2.329 2.329 0.000 9 2 no 0.001 0 0
1 8 ILE QG 27 no 100.0 100.0 1.777 1.777 0.000 15 3 no 0.000 0 0
1 9 GLN QB 38 no 100.0 100.0 2.390 2.390 0.000 11 2 no 0.000 0 0
1 9 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 VAL QG 3 no 100.0 100.0 31.296 31.296 0.000 34 10 no 0.002 0 0
1 11 PHE QB 25 no 100.0 100.0 3.222 3.222 0.000 15 2 no 0.000 0 0
1 12 VAL QG 4 no 100.0 100.0 12.017 12.017 0.000 30 7 no 0.000 0 0
1 13 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 LYS QG 41 no 100.0 100.0 0.633 0.633 0.000 10 0 no 0.000 0 0
1 14 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 PRO QD 28 no 100.0 100.0 1.210 1.210 0.000 15 5 no 0.000 0 0
1 15 PRO QG 54 no 100.0 100.0 1.942 1.942 0.000 7 2 no 0.002 0 0
1 16 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLY QA 94 no 100.0 100.0 1.951 1.951 0.000 1 0 no 0.000 0 0
1 18 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 19 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 20 TYR QB 37 no 100.0 100.0 2.033 2.033 0.000 11 1 no 0.000 0 0
1 22 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 24 ILE QG 21 no 100.0 100.0 0.318 0.318 0.000 16 4 no 0.000 0 0
1 25 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 27 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 29 PHE QB 19 no 100.0 100.0 3.487 3.487 0.000 17 5 no 0.005 0 0
1 30 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 31 LEU QB 10 no 100.0 100.0 1.236 1.236 0.000 21 10 no 0.005 0 0
1 31 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.003 0 0
1 33 LEU QB 22 no 100.0 100.0 0.844 0.844 0.000 16 6 no 0.015 0 0
1 33 LEU QD 5 no 100.0 100.0 25.235 25.235 0.000 30 14 no 0.002 0 0
1 34 LYS QB 15 no 100.0 100.0 6.877 6.877 0.000 19 7 no 0.006 0 0
1 34 LYS QD 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 34 LYS QE 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 34 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 36 GLN QB 14 no 100.0 100.0 2.241 2.241 0.000 19 4 no 0.003 0 0
1 36 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 36 GLN QG 44 no 100.0 100.0 1.139 1.139 0.000 9 0 no 0.002 0 0
1 37 ILE QG 48 no 100.0 100.0 0.274 0.274 0.000 8 0 no 0.000 0 0
1 38 GLU QB 36 no 100.0 100.0 2.082 2.082 0.000 12 4 no 0.008 0 0
1 39 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 40 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLN QB 26 no 100.0 100.0 0.584 0.584 0.000 15 3 no 0.009 0 0
1 41 GLN QE 92 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.004 0 0
1 42 GLY QA 90 no 100.0 100.0 0.467 0.467 0.000 2 1 no 0.002 0 0
1 43 LEU QB 33 no 100.0 100.0 1.073 1.073 0.000 13 7 no 0.004 0 0
1 43 LEU QD 8 no 100.0 100.0 11.434 11.434 0.000 27 13 no 0.014 0 0
1 44 PRO QB 62 no 100.0 100.0 2.005 2.005 0.000 6 2 no 0.000 0 0
1 44 PRO QD 40 no 100.0 100.0 1.713 1.713 0.000 11 6 no 0.005 0 0
1 44 PRO QG 61 no 100.0 100.0 0.340 0.340 0.000 6 2 no 0.000 0 0
1 45 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLN QB 20 no 100.0 100.0 1.334 1.334 0.000 17 9 no 0.030 0 0
1 47 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 48 GLN QE 11 no 100.0 100.0 3.022 3.022 0.000 20 5 no 0.010 0 0
1 48 GLN QG 17 no 100.0 100.0 1.681 1.681 0.000 17 3 no 0.000 0 0
1 49 GLN QB 9 no 100.0 100.0 2.361 2.361 0.000 21 9 no 0.056 0 0
1 49 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 49 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 50 LEU QB 31 no 100.0 100.0 1.710 1.710 0.000 14 8 no 0.001 0 0
1 50 LEU QD 6 no 100.0 100.0 23.452 23.452 0.000 28 11 no 0.015 0 0
1 51 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 52 PHE QB 39 no 100.0 100.0 2.835 2.835 0.000 11 6 no 0.004 0 0
1 53 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 VAL QG 7 no 100.0 100.0 12.690 12.690 0.000 28 12 no 0.008 0 0
1 57 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 LEU QD 2 no 100.0 100.0 12.535 12.535 0.000 37 13 no 0.004 0 0
1 58 GLN QB 29 no 100.0 100.0 0.534 0.534 0.000 14 3 no 0.000 0 0
1 58 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 59 ASP QB 53 no 0.0 0.0 0.000 0.000 0.000 8 6 no 0.004 0 0
1 60 TRP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 18 no 100.0 100.0 1.838 1.838 0.000 17 5 no 0.005 0 0
1 61 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.005 0 0
1 62 GLY QA 32 no 100.0 100.0 1.317 1.317 0.000 13 3 no 0.000 0 0
1 63 LEU QB 13 no 100.0 100.0 5.162 5.162 0.000 19 4 no 0.002 0 0
1 63 LEU QD 35 no 100.0 100.0 2.137 2.137 0.000 12 4 no 0.000 0 0
1 66 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 68 ILE QG 12 no 100.0 100.0 1.922 1.922 0.000 19 3 no 0.000 0 0
1 69 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 72 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 74 LEU QB 23 no 100.0 100.0 2.140 2.140 0.000 16 7 no 0.000 0 0
1 74 LEU QD 30 no 100.0 100.0 9.869 9.869 0.000 14 8 no 0.000 0 0
1 75 ILE QG 46 no 100.0 100.0 1.034 1.034 0.000 8 0 no 0.000 0 0
1 76 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 LEU QD 1 no 100.0 100.0 41.880 41.880 0.000 40 17 no 0.004 0 0
1 78 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 79 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0
stop_
save_