Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
468125 | 17ra RC | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_17ra
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.8
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 0.149
_Stereo_assign_list.Total_e_high_states 4.942
_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 2 G Q5' 15 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 3 C Q4 12 no 100.0 99.8 0.087 0.087 0.000 4 0 no 0.555 0 1
1 3 C Q5' 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 G Q2 6 no 100.0 100.0 1.971 1.971 0.000 6 0 no 0.024 0 0
1 4 G Q5' 22 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 5 U Q5' 21 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 6 A Q5' 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 A Q5' 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 G Q5' 14 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 G Q5' 8 no 8.3 57.0 0.002 0.004 0.002 5 1 no 0.087 0 0
1 10 A Q5' 3 no 100.0 0.0 0.000 0.005 0.005 7 4 no 0.080 0 0
1 11 U Q5' 1 no 100.0 96.3 0.225 0.234 0.009 13 4 no 0.100 0 0
1 12 U Q5' 2 yes 83.3 85.3 0.536 0.629 0.093 11 0 yes 1.023 1 1
1 13 A Q5' 11 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.289 0 0
1 14 C Q4 10 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.063 0 0
1 14 C Q5' 7 no 100.0 98.4 1.886 1.916 0.030 6 1 no 0.208 0 0
1 15 C Q5' 20 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 16 U Q5' 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 A Q5' 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 A Q6 5 no 8.3 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
1 18 U Q5' 13 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 19 G Q5' 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 C Q4 4 no 100.0 97.8 0.013 0.013 0.000 6 0 no 0.286 0 0
1 20 C Q5' 19 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 21 C Q4 16 no 100.0 99.9 0.071 0.071 0.000 3 0 no 0.446 0 0
1 21 C Q5' 9 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
stop_
save_