Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
544562 | 2lix RC | 17908 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lix
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 17
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 5.9
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 23.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.398
_Stereo_assign_list.Total_e_high_states 37.257
_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 CYS QB 1 no 75.0 62.7 3.202 5.103 1.901 10 2 yes 1.786 15 31
1 5 HIS QB 12 no 100.0 95.5 1.211 1.268 0.057 6 0 no 0.484 0 0
1 6 GLU QB 4 yes 95.0 32.0 6.718 20.987 14.269 8 0 yes 4.110 39 40
1 6 GLU QG 16 no 50.0 56.6 0.003 0.005 0.002 4 0 no 0.116 0 0
1 7 ASP QB 2 no 95.0 46.0 0.893 1.941 1.048 9 2 yes 1.084 2 15
1 8 CYS QB 11 no 100.0 97.3 1.945 1.999 0.054 7 1 no 0.388 0 0
1 10 LEU QB 15 no 35.0 100.0 0.100 0.100 0.000 4 0 no 0.000 0 0
1 12 CYS QB 3 no 100.0 72.0 0.118 0.163 0.046 8 0 no 0.373 0 0
1 13 TYR QB 10 no 100.0 66.0 0.684 1.038 0.353 7 1 no 0.380 0 0
1 14 ASP QB 9 no 90.0 68.2 1.027 1.505 0.478 7 1 yes 0.944 0 14
1 21 ASP QB 14 no 100.0 99.1 0.159 0.160 0.001 4 0 no 0.114 0 0
1 22 GLY QA 7 no 100.0 96.2 1.617 1.681 0.065 7 0 no 0.675 0 3
1 24 CYS QB 8 no 100.0 91.5 0.910 0.995 0.085 7 1 no 0.388 0 0
1 25 LYS QB 6 no 90.0 82.3 0.140 0.170 0.030 7 0 no 0.368 0 0
1 26 CYS QB 5 no 100.0 92.6 0.081 0.088 0.006 7 0 no 0.440 0 0
1 27 MET QB 13 no 65.0 97.7 0.045 0.046 0.001 4 0 no 0.126 0 0
1 27 MET QG 17 no 15.0 79.2 0.004 0.005 0.001 1 0 no 0.139 0 0
stop_
save_