Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
561488 | 2m37 RC | 18948 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m37
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 10.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 15.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.073
_Stereo_assign_list.Total_e_high_states 26.582
_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 GLY QA 15 no 30.0 43.0 0.064 0.149 0.085 4 0 no 0.367 0 0
1 2 LEU QB 14 no 100.0 99.5 1.133 1.139 0.006 4 0 no 0.078 0 0
1 3 SER QB 5 no 100.0 94.8 1.566 1.652 0.087 6 0 no 0.385 0 0
1 4 GLN QB 13 no 100.0 100.0 0.248 0.248 0.000 4 0 no 0.012 0 0
1 5 GLY QA 12 no 100.0 57.8 0.092 0.159 0.067 4 0 no 0.414 0 0
1 7 GLU QB 11 no 100.0 97.7 0.224 0.230 0.005 4 0 no 0.149 0 0
1 7 GLU QG 10 no 70.0 100.0 0.017 0.017 0.000 4 0 no 0.000 0 0
1 8 PRO QB 17 no 100.0 100.0 0.977 0.977 0.000 4 1 no 0.000 0 0
1 8 PRO QD 6 no 100.0 99.8 0.764 0.766 0.001 6 4 no 0.278 0 0
1 8 PRO QG 18 yes 100.0 50.7 0.252 0.497 0.245 4 3 no 0.333 0 0
1 9 ASP QB 4 no 100.0 99.6 0.993 0.996 0.004 6 0 no 0.058 0 0
1 10 ILE QG 8 no 100.0 88.4 6.181 6.991 0.810 5 0 yes 0.841 0 38
1 11 GLY QA 7 yes 100.0 58.4 1.861 3.184 1.323 5 0 yes 1.041 6 38
1 12 GLN QG 19 no 90.0 75.5 0.254 0.337 0.082 3 0 no 0.639 0 1
1 14 TYR QB 1 no 100.0 94.8 5.792 6.108 0.316 10 0 yes 0.675 0 13
1 15 PHE QB 3 no 100.0 98.2 1.898 1.933 0.035 6 0 no 0.200 0 0
1 16 GLU QB 9 no 90.0 90.5 0.058 0.064 0.006 4 0 no 0.089 0 0
1 17 GLU QB 2 no 100.0 100.0 0.746 0.746 0.000 7 1 no 0.000 0 0
1 17 GLU QG 16 no 100.0 100.0 0.390 0.390 0.000 4 1 no 0.000 0 0
1 19 ARG QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_