Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
627424 | 6chc RC | 30413 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6chc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 17
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 5.9
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 41.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 259.944
_Stereo_assign_list.Total_e_high_states 362.715
_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 6 TRP QB 3 yes 100.0 54.8 54.670 99.760 45.090 13 5 yes 4.508 54 81
1 8 TRP QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QG 5 no 100.0 0.0 0.000 0.111 0.111 10 0 no 0.540 0 1
1 16 CYS QB 2 no 100.0 34.3 19.196 55.893 36.698 16 6 yes 5.195 39 39
1 17 CYS QB 8 no 0.0 0.0 0.000 10.575 10.575 4 2 no 0.382 0 0
1 18 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 4 no 100.0 15.5 2.756 17.825 15.069 12 9 yes 2.678 20 20
1 20 LEU QD 1 no 100.0 16.1 24.684 153.155 128.471 34 12 yes 4.305 165 192
1 21 ARG QG 14 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.434 0 0
1 22 CYS QB 13 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 TRP QB 6 no 100.0 8.8 1.465 16.594 15.129 6 0 yes 3.268 23 32
1 27 ARG QB 11 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QG 7 no 100.0 0.0 0.000 8.209 8.209 4 0 yes 3.279 20 20
1 28 LYS QB 10 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QG 9 no 0.0 0.0 0.000 0.571 0.571 2 0 yes 1.143 1 7
stop_
save_