Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
625818 | 5n5c RC | 34100 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5n5c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 9.5
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 19.0
_Stereo_assign_list.Model_count 40
_Stereo_assign_list.Total_e_low_states 1.889
_Stereo_assign_list.Total_e_high_states 8.587
_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 A Q5' 4 no 50.0 79.3 0.101 0.128 0.026 11 2 no 0.592 0 1
1 2 U Q5' 15 no 70.0 35.3 0.375 1.062 0.686 5 1 yes 1.718 10 19
1 3 U Q5' 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 C Q4 11 no 100.0 100.0 0.652 0.652 0.000 7 0 no 0.000 0 0
1 4 C Q5' 18 no 100.0 100.0 0.267 0.267 0.000 3 0 no 0.000 0 0
1 5 C Q4 3 no 100.0 100.0 1.337 1.338 0.001 11 0 no 0.082 0 0
1 5 C Q5' 17 no 100.0 99.8 1.020 1.023 0.002 3 0 no 0.251 0 0
1 6 U Q5' 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 A Q5' 10 no 92.5 100.0 0.401 0.401 0.000 7 0 no 0.000 0 0
1 9 A Q5' 1 no 67.5 62.6 0.016 0.025 0.009 12 3 no 0.355 0 0
1 10 A Q5' 5 no 72.5 100.0 0.049 0.049 0.000 10 2 no 0.000 0 0
1 11 U Q5' 6 no 10.0 94.6 0.005 0.006 0.000 9 0 no 0.083 0 0
1 12 U Q5' 2 no 72.5 73.8 0.417 0.564 0.148 11 0 yes 1.437 1 7
1 13 A Q5' 7 no 92.5 0.7 0.000 0.002 0.002 9 2 no 0.198 0 0
1 13 A Q6 19 yes 100.0 84.1 1.536 1.826 0.290 2 0 yes 0.550 0 40
1 14 A Q5' 14 yes 100.0 100.0 0.452 0.452 0.000 6 0 no 0.007 0 0
1 14 A Q6 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 G Q2 8 no 100.0 100.0 0.024 0.024 0.000 8 0 no 0.000 0 0
1 16 G Q2 16 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 A Q5' 12 no 10.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 U Q5' 9 no 42.5 5.7 0.044 0.767 0.724 8 1 yes 1.136 5 36
stop_
save_