Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431781 | 2jr4 RC | 15319 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jr4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 45.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 11
_Stereo_assign_list.Total_e_low_states 10.081
_Stereo_assign_list.Total_e_high_states 266.485
_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 C Q4 11 yes 100.0 90.1 16.322 18.123 1.801 13 5 no 0.025 0 0
1 1 C Q5' 19 no 100.0 100.0 1.806 1.806 0.000 7 0 no 0.014 0 0
1 2 C Q4 5 yes 100.0 86.0 17.488 20.330 2.842 17 6 no 0.068 0 0
1 2 C Q5' 8 no 100.0 100.0 16.807 16.807 0.000 15 2 no 0.024 0 0
1 3 U Q5' 7 no 100.0 100.0 16.454 16.455 0.001 15 2 no 0.031 0 0
1 4 C Q4 9 yes 100.0 81.3 16.493 20.299 3.806 15 7 no 0.122 0 0
1 4 C Q5' 6 no 100.0 100.0 15.429 15.430 0.001 15 2 no 0.033 0 0
1 5 C Q4 15 yes 100.0 100.0 8.939 8.940 0.001 10 5 no 0.037 0 0
1 5 C Q5' 18 no 100.0 100.0 14.196 14.196 0.000 8 2 no 0.001 0 0
1 8 U Q5' 20 no 45.5 100.0 0.373 0.373 0.000 1 0 no 0.014 0 0
1 13 G Q2 12 yes 100.0 92.9 20.575 22.139 1.564 12 4 no 0.048 0 0
1 13 G Q5' 16 no 100.0 99.8 1.655 1.657 0.003 9 0 no 0.088 0 0
1 14 G Q2 14 yes 100.0 99.9 10.741 10.748 0.006 11 4 no 0.080 0 0
1 14 G Q5' 4 no 100.0 100.0 15.949 15.949 0.000 17 2 no 0.018 0 0
1 15 A Q5' 3 no 100.0 100.0 15.253 15.256 0.003 17 2 no 0.048 0 0
1 15 A Q6 17 yes 100.0 99.8 9.763 9.782 0.019 9 3 no 0.122 0 0
1 16 G Q2 10 yes 100.0 99.8 16.017 16.047 0.031 13 4 no 0.082 0 0
1 16 G Q5' 2 no 100.0 100.0 15.308 15.308 0.000 17 2 no 0.010 0 0
1 17 G Q2 13 yes 100.0 100.0 11.495 11.496 0.002 11 4 no 0.037 0 0
1 17 G Q5' 1 no 100.0 100.0 15.342 15.342 0.000 17 2 no 0.013 0 0
stop_
save_