Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
546570 | 2luj RC | 18524 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2luj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 50.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 16
_Stereo_assign_list.Total_e_low_states 8.103
_Stereo_assign_list.Total_e_high_states 71.866
_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 DT Q2' 5 no 100.0 68.4 3.237 4.734 1.496 16 4 no 0.091 0 0
1 1 DT Q5' 15 yes 100.0 99.5 7.388 7.426 0.038 13 4 no 0.142 0 0
1 6 DT Q2' 20 no 100.0 98.6 1.746 1.772 0.025 6 2 no 0.166 0 0
1 6 DT Q5' 10 yes 100.0 83.7 0.266 0.318 0.052 13 2 no 0.166 0 0
2 1 DT Q2' 4 no 100.0 67.8 3.127 4.612 1.486 16 4 no 0.088 0 0
2 1 DT Q5' 14 yes 100.0 99.5 7.389 7.426 0.038 13 4 no 0.137 0 0
2 6 DT Q2' 19 no 100.0 98.7 1.847 1.870 0.023 6 2 no 0.161 0 0
2 6 DT Q5' 9 yes 100.0 87.7 0.348 0.397 0.049 13 2 no 0.161 0 0
3 1 DT Q2' 3 no 100.0 68.5 3.241 4.731 1.490 16 4 no 0.094 0 0
3 1 DT Q5' 13 yes 100.0 99.5 7.270 7.306 0.036 13 4 no 0.142 0 0
3 6 DT Q2' 18 no 100.0 99.3 1.887 1.900 0.013 6 2 no 0.161 0 0
3 6 DT Q5' 8 yes 100.0 79.9 0.573 0.717 0.144 13 2 no 0.343 0 0
4 1 DT Q2' 2 no 100.0 69.0 3.312 4.802 1.490 16 4 no 0.091 0 0
4 1 DT Q5' 12 yes 100.0 99.5 7.315 7.352 0.036 13 4 no 0.145 0 0
4 6 DT Q2' 17 no 100.0 98.6 1.734 1.759 0.025 6 2 no 0.165 0 0
4 6 DT Q5' 7 yes 100.0 83.6 0.264 0.316 0.052 13 2 no 0.165 0 0
5 1 DT Q2' 1 no 100.0 69.3 3.379 4.874 1.494 16 4 no 0.091 0 0
5 1 DT Q5' 11 yes 100.0 99.5 7.340 7.376 0.037 13 4 no 0.138 0 0
5 6 DT Q2' 16 no 100.0 98.6 1.813 1.838 0.025 6 2 no 0.167 0 0
5 6 DT Q5' 6 yes 100.0 84.3 0.285 0.339 0.053 13 2 no 0.167 0 0
stop_
save_