Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
647239 | 6kmy RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kmy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 12
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 41.7
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 28
_Stereo_assign_list.Total_e_low_states 322.691
_Stereo_assign_list.Total_e_high_states 389.283
_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 GLY QA 12 yes 100.0 49.1 4.698 9.570 4.872 2 0 yes 2.272 28 28
1 2 PHE QB 2 yes 89.3 1.9 0.885 47.713 46.828 9 0 yes 4.412 112 112
1 3 ARG QB 1 no 67.9 1.6 0.767 46.556 45.789 10 2 yes 3.851 140 140
1 3 ARG QD 6 no 100.0 9.6 3.845 39.945 36.100 6 2 yes 4.815 84 84
1 3 ARG QG 5 no 100.0 31.5 11.307 35.839 24.532 6 0 yes 3.542 84 84
1 4 SER QB 4 no 85.7 5.5 3.242 59.247 56.005 8 0 yes 5.684 112 112
1 6 CYS QB 8 no 100.0 27.7 5.407 19.546 14.139 4 0 yes 3.152 56 56
1 7 PRO QB 11 no 46.4 10.0 0.905 9.034 8.130 2 0 yes 3.164 28 28
1 8 PRO QD 10 yes 100.0 45.8 8.346 18.214 9.868 2 0 yes 3.229 28 28
1 8 PRO QG 7 yes 100.0 43.0 16.927 39.355 22.429 4 0 yes 3.841 56 56
1 9 PHE QB 3 yes 100.0 13.7 6.565 47.877 41.312 8 0 yes 4.366 112 112
1 10 CYS QB 9 no 100.0 22.6 3.700 16.387 12.687 2 0 yes 3.619 28 28
stop_
save_