Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
468218 | 2a1c RC | 6714 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2a1c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 14
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 21.4
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 7.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.221
_Stereo_assign_list.Total_e_high_states 25.629
_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 1 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ARG QB 6 yes 95.0 86.4 1.616 1.872 0.255 10 1 no 0.207 0 0
1 4 LEU QD 2 yes 95.0 77.6 6.528 8.417 1.889 13 1 yes 2.251 1 2
1 7 PHE QB 5 no 100.0 100.0 1.235 1.235 0.000 10 0 no 0.000 0 0
1 9 ARG QB 12 yes 100.0 100.0 2.179 2.179 0.000 7 1 no 0.011 0 0
1 10 ASP QB 11 no 100.0 100.0 0.004 0.004 0.000 8 0 no 0.140 0 0
1 11 PHE QB 3 no 100.0 100.0 2.400 2.400 0.000 11 0 no 0.005 0 0
1 13 LEU QB 9 no 100.0 100.0 0.120 0.120 0.000 9 3 no 0.019 0 0
1 13 LEU QD 1 no 100.0 100.0 8.842 8.843 0.000 18 4 no 0.036 0 0
1 14 GLN QB 7 no 55.0 24.5 0.013 0.052 0.039 10 4 no 0.318 0 0
1 14 GLN QE 13 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 14 GLN QG 4 no 65.0 55.8 0.022 0.040 0.018 11 7 no 0.326 0 0
1 15 ARG QB 8 no 85.0 95.8 0.447 0.466 0.020 9 0 no 0.625 0 1
1 15 ARG QG 10 no 15.0 82.1 0.001 0.001 0.000 8 0 no 0.037 0 0
stop_
save_