Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
647214 | 6kn3 RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kn3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 11
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 36.4
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 45.5
_Stereo_assign_list.Model_count 23
_Stereo_assign_list.Total_e_low_states 67.204
_Stereo_assign_list.Total_e_high_states 96.469
_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 2 PHE QB 3 yes 100.0 55.6 7.173 12.908 5.735 6 0 yes 2.676 23 23
1 3 ARG QB 4 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 3 ARG QD 2 no 8.7 56.5 0.017 0.030 0.013 8 3 no 0.249 0 0
1 3 ARG QG 1 no 56.5 11.4 3.872 34.037 30.164 10 3 yes 4.938 46 46
1 4 SER QB 8 no 52.2 22.1 2.449 11.077 8.629 2 0 yes 3.714 23 23
1 5 PRO QB 10 no 100.0 98.5 2.988 3.032 0.044 2 1 no 0.423 0 0
1 5 PRO QG 9 no 100.0 99.4 1.441 1.449 0.008 2 1 no 0.411 0 0
1 6 CYS QB 7 yes 100.0 34.7 5.175 14.896 9.722 2 0 yes 3.223 23 23
1 7 PRO QD 11 no 56.5 100.0 0.023 0.023 0.000 1 0 no 0.000 0 0
1 7 PRO QG 5 yes 100.0 26.9 4.734 17.571 12.837 3 0 yes 3.282 46 46
1 10 CYS QB 6 yes 100.0 96.4 1.393 1.445 0.052 3 2 no 0.423 0 0
stop_
save_