Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
642612 | 6r96 RC | 34388 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6r96
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 18
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 27.8
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 72.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.948
_Stereo_assign_list.Total_e_high_states 47.469
_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 3 PRO QB 7 no 80.0 13.0 0.525 4.045 3.520 8 4 yes 1.831 13 20
1 3 PRO QD 2 yes 75.0 19.7 0.712 3.613 2.901 13 4 yes 1.583 22 41
1 4 ILE QG 14 no 100.0 91.1 0.863 0.947 0.085 2 0 yes 1.300 1 1
1 5 LEU QB 11 yes 100.0 10.6 1.115 10.559 9.444 3 0 yes 2.973 40 40
1 5 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 LEU QD 8 yes 100.0 76.7 8.181 10.663 2.482 6 0 yes 1.286 35 40
1 11 LYS QB 6 no 100.0 85.1 3.755 4.414 0.659 8 0 yes 0.785 0 27
1 11 LYS QG 17 no 85.0 72.8 1.059 1.454 0.395 1 0 yes 1.604 3 3
1 12 PHE QB 4 no 100.0 9.7 0.275 2.840 2.565 10 0 yes 1.639 20 20
1 13 GLY QA 9 no 100.0 99.9 0.247 0.247 0.000 4 1 no 0.058 0 0
1 14 PRO QB 10 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 14 PRO QD 5 yes 100.0 36.6 1.642 4.492 2.849 9 3 yes 1.760 29 38
1 15 LYS QB 13 no 90.0 22.6 0.066 0.290 0.225 2 0 yes 0.633 0 17
1 16 LEU QD 16 yes 75.0 81.8 1.406 1.719 0.313 1 0 yes 1.437 3 3
1 17 PHE QB 3 no 100.0 14.5 0.079 0.544 0.465 12 0 yes 1.316 4 9
1 19 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 VAL QG 1 no 60.0 36.4 0.597 1.642 1.044 13 0 yes 1.726 3 31
1 23 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_