Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
593409 | 5aj1 RC | 26553 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5aj1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 0.035
_Stereo_assign_list.Total_e_high_states 44.612
_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 8 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 12 PHE QB 26 no 100.0 98.8 0.441 0.446 0.006 14 0 no 0.084 0 0
1 14 GLN QE 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LYS QB 16 no 100.0 99.9 0.559 0.559 0.001 16 0 no 0.063 0 0
1 20 GLN QB 30 no 95.0 99.6 0.097 0.097 0.000 14 4 no 0.037 0 0
1 20 GLN QE 23 no 95.0 99.9 2.044 2.046 0.003 15 4 no 0.126 0 0
1 21 LEU QB 29 no 95.0 86.7 0.001 0.001 0.000 14 4 no 0.047 0 0
1 21 LEU QD 4 no 100.0 100.0 2.823 2.823 0.000 34 8 no 0.022 0 0
1 27 PHE QB 25 no 100.0 100.0 1.018 1.019 0.000 14 0 no 0.047 0 0
1 28 TYR QB 22 no 100.0 99.8 2.252 2.257 0.004 15 1 no 0.077 0 0
1 29 MET QB 34 no 100.0 99.5 0.040 0.040 0.000 12 0 no 0.027 0 0
1 33 GLU QB 35 no 95.0 100.0 0.004 0.004 0.000 12 1 no 0.000 0 0
1 34 VAL QG 10 no 100.0 100.0 0.067 0.067 0.000 20 3 no 0.000 0 0
1 36 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 37 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 38 LEU QB 20 no 100.0 99.9 2.396 2.398 0.001 15 0 no 0.063 0 0
1 39 ARG QB 24 no 10.0 94.2 0.003 0.003 0.000 14 0 no 0.024 0 0
1 41 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 45 LEU QB 28 no 100.0 100.0 0.024 0.024 0.000 14 4 no 0.000 0 0
1 45 LEU QD 3 no 100.0 100.0 3.545 3.545 0.000 40 10 no 0.009 0 0
1 46 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 52 LEU QB 13 no 100.0 99.9 0.782 0.783 0.001 17 4 no 0.041 0 0
1 52 LEU QD 2 no 100.0 99.9 1.144 1.145 0.001 41 9 no 0.048 0 0
1 53 TRP QB 21 no 95.0 91.8 0.002 0.002 0.000 15 1 no 0.073 0 0
1 56 LEU QB 36 no 95.0 0.0 0.000 0.004 0.004 12 4 no 0.083 0 0
1 56 LEU QD 8 no 100.0 100.0 4.660 4.661 0.000 21 4 no 0.020 0 0
1 59 VAL QG 15 no 40.0 99.9 0.136 0.137 0.000 16 0 no 0.028 0 0
1 61 GLU QB 19 no 100.0 100.0 0.703 0.703 0.000 16 2 no 0.007 0 0
1 66 VAL QG 6 no 100.0 100.0 1.256 1.256 0.000 21 0 no 0.007 0 0
1 77 ASN QD 41 no 10.0 100.0 0.010 0.010 0.000 4 0 no 0.000 0 0
1 86 LEU QD 11 no 100.0 100.0 9.633 9.633 0.000 18 0 no 0.057 0 0
1 92 LEU QB 12 no 85.0 100.0 0.356 0.356 0.000 17 4 no 0.021 0 0
1 92 LEU QD 1 no 100.0 100.0 5.054 5.054 0.001 47 7 no 0.039 0 0
1 93 LEU QB 18 no 100.0 95.4 0.080 0.084 0.004 16 2 no 0.084 0 0
1 94 LYS QB 32 no 100.0 100.0 0.002 0.002 0.000 13 1 no 0.073 0 0
1 98 VAL QG 7 no 100.0 100.0 2.354 2.354 0.000 21 2 no 0.021 0 0
1 102 LEU QB 27 no 100.0 100.0 0.089 0.089 0.000 14 4 no 0.000 0 0
1 102 LEU QD 5 no 100.0 98.7 0.108 0.109 0.001 24 4 no 0.056 0 0
1 105 ASN QD 31 no 100.0 100.0 1.413 1.413 0.000 13 0 no 0.009 0 0
1 106 ASP QB 9 no 100.0 100.0 0.557 0.557 0.000 20 0 no 0.036 0 0
1 109 TYR QB 17 no 95.0 91.8 0.007 0.007 0.001 16 2 no 0.092 0 0
1 110 LYS QB 14 no 100.0 99.3 0.919 0.925 0.006 16 0 no 0.145 0 0
stop_
save_