Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
498589 | 2l9e RC | 17449 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l9e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 23.8
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 11
_Stereo_assign_list.Total_e_low_states 2.338
_Stereo_assign_list.Total_e_high_states 166.015
_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 G Q2 10 no 100.0 100.0 7.152 7.153 0.000 8 1 no 0.028 0 0
1 1 G Q5' 8 no 100.0 100.0 1.838 1.838 0.000 9 0 no 0.025 0 0
1 2 C Q4 7 yes 100.0 74.1 6.660 8.986 2.325 10 4 no 0.030 0 0
1 2 C Q5' 3 no 100.0 100.0 15.844 15.844 0.000 17 2 no 0.025 0 0
1 3 A Q5' 2 no 100.0 100.0 15.855 15.856 0.001 17 2 no 0.043 0 0
1 3 A Q6 13 yes 100.0 100.0 6.279 6.280 0.001 8 4 no 0.052 0 0
1 4 G Q2 20 no 100.0 100.0 1.522 1.522 0.000 2 0 no 0.013 0 0
1 4 G Q5' 6 no 100.0 100.0 15.023 15.023 0.001 11 2 no 0.035 0 0
1 5 A Q5' 12 no 100.0 100.0 13.237 13.240 0.003 8 2 no 0.056 0 0
1 5 A Q6 21 yes 100.0 100.0 0.303 0.303 0.000 1 0 no 0.000 0 0
1 6 C Q5' 19 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 7 U Q5' 18 no 100.0 100.0 0.497 0.497 0.000 2 0 no 0.000 0 0
1 10 U Q5' 17 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 13 U Q5' 15 no 100.0 99.9 1.761 1.762 0.001 7 0 no 0.049 0 0
1 14 C Q4 14 yes 100.0 100.0 5.101 5.101 0.000 7 0 no 0.009 0 0
1 14 C Q5' 5 no 100.0 100.0 16.428 16.429 0.001 15 2 no 0.048 0 0
1 15 U Q5' 4 no 100.0 100.0 15.918 15.918 0.000 15 2 no 0.015 0 0
1 16 G Q2 9 no 100.0 100.0 7.804 7.804 0.001 9 1 no 0.031 0 0
1 16 G Q5' 1 no 100.0 100.0 16.450 16.451 0.001 18 2 no 0.037 0 0
1 17 C Q4 16 yes 100.0 100.0 1.950 1.951 0.000 3 0 no 0.023 0 0
1 17 C Q5' 11 no 100.0 100.0 14.055 14.059 0.003 8 2 no 0.051 0 0
stop_
save_