Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469121 | 1acz RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1acz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 15
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 6.7
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 4.470
_Stereo_assign_list.Total_e_high_states 41.843
_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 VAL QG 5 no 100.0 99.0 12.468 12.590 0.122 10 2 no 0.395 0 0
1 9 VAL QG 2 no 100.0 94.4 6.503 6.886 0.383 18 4 no 0.484 0 0
1 12 ASP QB 8 no 100.0 100.0 0.023 0.023 0.000 8 0 no 0.200 0 0
1 19 TYR QB 15 no 100.0 0.0 0.000 0.027 0.027 3 0 no 0.243 0 0
1 21 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 VAL QG 1 no 100.0 26.7 0.822 3.080 2.258 26 0 yes 1.124 1 17
1 31 GLN QB 10 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 36 GLU QB 6 no 100.0 98.9 1.982 2.004 0.021 9 0 no 0.148 0 0
1 44 SER QB 12 no 100.0 89.7 1.974 2.201 0.227 5 0 no 0.765 0 1
1 56 TYR QB 9 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 57 VAL QG 11 no 100.0 99.7 7.884 7.907 0.022 5 0 no 0.194 0 0
1 77 ASP QB 13 no 40.0 4.7 0.008 0.164 0.156 4 0 no 0.424 0 0
1 80 VAL QG 7 no 100.0 87.4 2.427 2.776 0.349 8 0 no 0.575 0 2
1 92 VAL QG 4 no 100.0 43.7 0.300 0.686 0.386 11 2 no 0.629 0 2
1 103 VAL QG 3 no 100.0 85.2 2.981 3.499 0.519 15 4 no 0.484 0 0
stop_
save_