Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
550423 | 2lia RC | 17885 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lia
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 10.0
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 284.553
_Stereo_assign_list.Total_e_high_states 466.854
_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 DG Q2' 18 no 100.0 64.4 4.340 6.739 2.399 7 0 yes 0.872 0 4
1 2 DA Q2' 17 no 100.0 58.5 4.616 7.888 3.272 7 0 yes 1.320 1 4
1 3 DG Q2' 14 no 100.0 29.2 1.407 4.821 3.414 8 0 yes 1.569 1 3
1 4 DA Q2' 20 no 100.0 45.9 2.259 4.919 2.660 6 0 yes 0.988 0 3
1 6 DC Q2' 13 no 100.0 49.8 4.897 9.840 4.942 8 0 yes 1.244 2 5
1 7 DG Q2' 8 no 100.0 29.6 2.411 8.135 5.725 10 0 yes 1.629 1 7
1 8 DC Q2' 4 no 100.0 24.0 3.271 13.604 10.333 11 0 yes 2.414 3 6
1 9 DT Q2' 7 yes 100.0 53.0 29.507 55.629 26.122 10 0 yes 3.141 5 6
1 10 DC Q2' 3 no 100.0 18.8 16.243 86.403 70.160 11 0 yes 5.109 6 9
1 11 DT Q2' 10 no 100.0 63.9 22.697 35.521 12.823 9 0 yes 2.075 4 6
2 1 DG Q2' 16 no 100.0 64.7 4.468 6.908 2.440 7 0 yes 0.908 0 3
2 2 DA Q2' 15 no 100.0 28.5 1.792 6.298 4.506 7 0 yes 1.682 1 4
2 3 DG Q2' 12 no 100.0 35.1 1.870 5.325 3.455 8 0 yes 1.395 1 3
2 4 DA Q2' 19 no 100.0 45.6 2.306 5.056 2.750 6 0 yes 1.052 1 3
2 6 DC Q2' 11 no 100.0 49.1 4.785 9.750 4.965 8 0 yes 1.254 2 5
2 7 DG Q2' 6 no 100.0 26.1 2.109 8.086 5.977 10 0 yes 1.712 1 7
2 8 DC Q2' 2 no 100.0 23.6 3.340 14.151 10.811 11 0 yes 2.445 3 6
2 9 DT Q2' 5 yes 100.0 54.2 31.319 57.771 26.452 10 0 yes 3.219 5 6
2 10 DC Q2' 1 no 100.0 19.2 16.122 84.164 68.042 11 0 yes 4.981 6 9
2 11 DT Q2' 9 no 100.0 62.9 22.542 35.847 13.305 9 0 yes 2.107 4 6
stop_
save_