Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
544331 | 2ll5 RC | 18023 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ll5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 18
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 11.1
_Stereo_assign_list.Model_count 33
_Stereo_assign_list.Total_e_low_states 2.797
_Stereo_assign_list.Total_e_high_states 21.390
_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 4 TYR QB 5 no 100.0 100.0 0.512 0.512 0.000 7 0 no 0.000 0 0
1 7 TRP QB 2 no 100.0 99.9 2.815 2.818 0.003 13 4 no 0.102 0 0
1 8 LEU QB 3 no 100.0 82.3 2.949 3.583 0.635 11 4 yes 0.823 0 132
1 8 LEU QD 1 no 100.0 66.4 3.960 5.962 2.002 14 4 yes 0.731 0 59
1 10 ASP QB 9 no 100.0 98.5 0.086 0.088 0.001 5 0 no 0.087 0 0
1 11 GLY QA 12 no 100.0 100.0 0.098 0.098 0.000 3 0 no 0.000 0 0
1 12 GLY QA 7 no 100.0 99.0 0.806 0.815 0.008 6 2 no 0.134 0 0
1 13 PRO QB 13 no 100.0 100.0 0.012 0.012 0.000 3 1 no 0.111 0 0
1 13 PRO QD 8 no 100.0 98.9 0.760 0.768 0.008 6 3 no 0.134 0 0
1 13 PRO QG 17 no 100.0 100.0 2.575 2.576 0.001 2 0 no 0.044 0 0
1 15 SER QB 10 no 100.0 97.7 0.568 0.581 0.014 4 0 no 0.127 0 0
1 16 GLY QA 16 no 6.1 73.3 0.002 0.002 0.001 2 0 no 0.060 0 0
1 18 PRO QB 15 no 33.3 99.9 0.008 0.008 0.000 2 0 no 0.017 0 0
1 18 PRO QD 14 no 100.0 85.1 0.051 0.060 0.009 2 0 no 0.188 0 0
1 19 PRO QB 6 no 100.0 72.1 0.236 0.327 0.091 6 0 no 0.334 0 0
1 20 PRO QB 11 no 100.0 99.1 1.201 1.212 0.011 3 0 no 0.137 0 0
1 20 PRO QD 4 no 100.0 99.2 1.664 1.676 0.013 8 2 no 0.206 0 0
1 20 PRO QG 18 no 100.0 100.0 0.291 0.291 0.000 2 2 no 0.008 0 0
stop_
save_