Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
543293 | 2lg0 RC | 17789 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lg0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 95.5
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 94.207
_Stereo_assign_list.Total_e_high_states 187.370
_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' 16 no 100.0 71.3 4.520 6.336 1.816 10 0 yes 1.102 1 1
1 2 DT Q2' 20 no 100.0 55.2 3.391 6.148 2.756 8 0 yes 1.122 1 2
1 3 DG Q2' 7 no 100.0 46.1 3.451 7.489 4.038 11 0 yes 1.212 2 5
1 4 DC Q2' 2 no 100.0 54.9 8.564 15.602 7.038 13 0 yes 2.047 2 4
1 4 DC Q5' 22 no 100.0 45.4 2.842 6.262 3.421 3 0 yes 1.371 2 2
1 6 DT Q2' 1 no 100.0 62.4 11.693 18.745 7.051 13 0 yes 1.544 2 9
1 7 DG Q2' 15 no 100.0 44.3 2.984 6.731 3.747 10 0 yes 1.492 1 3
1 8 DT Q2' 4 no 100.0 53.6 3.914 7.298 3.384 12 0 yes 1.389 1 3
1 9 DT Q2' 6 no 100.0 51.9 4.874 9.391 4.517 11 0 yes 1.480 1 4
1 10 DT Q2' 14 no 100.0 42.5 3.256 7.664 4.408 10 0 yes 1.607 1 3
2 1 DA Q2' 13 no 100.0 39.4 2.989 7.581 4.592 10 0 yes 1.285 1 5
2 2 DC Q2' 12 no 100.0 53.1 6.271 11.819 5.548 10 0 yes 1.582 2 3
2 3 DA Q2' 19 no 100.0 54.2 2.948 5.442 2.494 8 0 yes 0.868 0 4
2 4 DA Q2' 21 no 100.0 67.9 3.461 5.094 1.633 7 0 yes 0.691 0 2
2 5 DA Q2' 11 no 100.0 71.5 4.601 6.433 1.833 10 0 yes 0.719 0 3
2 6 DC Q2' 17 no 100.0 54.7 2.929 5.351 2.423 9 0 yes 0.978 0 3
2 7 DA Q2' 5 no 100.0 42.2 3.676 8.718 5.042 11 0 yes 1.290 2 6
2 8 DT Q2' 18 no 100.0 88.0 5.099 5.792 0.693 8 0 no 0.486 0 0
2 9 DG Q2' 10 no 100.0 36.2 2.652 7.334 4.681 10 0 yes 1.572 1 6
2 10 DC Q2' 9 no 100.0 20.4 3.258 15.959 12.701 10 0 yes 2.433 3 5
2 11 DA Q2' 3 no 100.0 14.8 0.951 6.405 5.454 12 0 yes 1.554 3 4
2 12 DC Q2' 8 no 100.0 49.5 4.838 9.775 4.936 10 0 yes 1.276 2 5
stop_
save_