Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
483462 | 1xhp RC | 6320 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xhp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.096
_Stereo_assign_list.Total_e_high_states 55.120
_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 G Q2 28 no 100.0 99.6 2.051 2.058 0.008 1 0 no 0.090 0 0
1 2 A Q6 27 no 100.0 100.0 2.083 2.083 0.000 1 0 no 0.000 0 0
1 3 G Q2 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 C Q4 25 no 100.0 99.7 2.567 2.575 0.008 1 0 no 0.094 0 0
1 5 A Q6 24 no 100.0 100.0 2.410 2.410 0.000 1 0 no 0.000 0 0
1 6 G Q2 9 no 100.0 99.9 2.526 2.529 0.003 2 0 no 0.056 0 0
1 6 G Q5' 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 C Q4 2 no 100.0 99.9 3.345 3.347 0.003 5 0 no 0.056 0 0
1 11 C Q4 6 no 100.0 99.8 4.793 4.801 0.008 3 0 no 0.088 0 0
1 12 C Q4 1 no 100.0 99.6 5.030 5.048 0.018 5 0 no 0.142 0 0
1 13 U Q5' 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 G Q2 21 no 100.0 100.0 0.665 0.665 0.000 1 0 no 0.000 0 0
1 14 G Q5' 8 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 A Q5' 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 A Q6 19 no 100.0 100.0 0.592 0.592 0.000 1 0 no 0.000 0 0
1 19 A Q5' 7 no 100.0 100.0 0.768 0.768 0.000 3 2 no 0.000 0 0
1 19 A Q6 5 no 100.0 100.0 2.752 2.752 0.000 3 0 no 0.000 0 0
1 20 G Q2 18 no 100.0 99.6 2.107 2.114 0.008 1 0 no 0.092 0 0
1 21 G Q2 17 no 100.0 99.6 2.300 2.310 0.010 1 0 no 0.100 0 0
1 22 A Q6 16 no 100.0 100.0 2.099 2.099 0.000 1 0 no 0.000 0 0
1 24 G Q2 15 no 100.0 99.7 2.736 2.744 0.008 1 0 no 0.092 0 0
1 25 A Q5' 14 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.022 0 0
1 25 A Q6 3 no 100.0 100.0 4.223 4.223 0.000 4 0 no 0.026 0 0
1 26 A Q5' 13 yes 100.0 100.0 0.266 0.266 0.000 1 0 no 0.000 0 0
1 26 A Q6 4 no 100.0 100.0 4.488 4.490 0.002 3 0 no 0.075 0 0
1 27 C Q4 12 no 100.0 99.9 2.584 2.587 0.003 1 0 no 0.060 0 0
1 29 G Q2 11 no 100.0 99.6 2.353 2.363 0.010 1 0 no 0.103 0 0
1 32 C Q4 10 no 100.0 99.6 2.290 2.298 0.008 1 0 no 0.092 0 0
stop_
save_