Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
385448 | 1l2y RC | 5292 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1l2y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 10.0
_Stereo_assign_list.Model_count 38
_Stereo_assign_list.Total_e_low_states 1.911
_Stereo_assign_list.Total_e_high_states 25.307
_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 3 TYR QB 9 no 100.0 91.5 0.210 0.230 0.020 5 0 no 0.219 0 0
1 5 GLN QB 14 no 100.0 89.9 0.259 0.289 0.029 4 0 no 0.332 0 0
1 6 TRP QB 7 no 100.0 100.0 0.534 0.534 0.000 7 0 no 0.000 0 0
1 7 LEU QB 5 no 100.0 86.7 1.704 1.965 0.260 8 2 yes 0.795 0 38
1 7 LEU QD 1 no 100.0 90.7 10.702 11.795 1.093 13 5 yes 0.747 0 72
1 9 ASP QB 11 no 100.0 98.0 1.399 1.428 0.029 5 1 no 0.397 0 0
1 10 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLY QA 4 no 100.0 91.9 1.865 2.029 0.164 9 5 no 0.589 0 4
1 12 PRO QB 16 no 97.4 60.7 0.099 0.163 0.064 4 3 no 0.417 0 0
1 12 PRO QD 2 no 100.0 97.6 0.831 0.852 0.020 10 7 no 0.178 0 0
1 12 PRO QG 20 no 100.0 100.0 0.209 0.209 0.000 1 0 no 0.000 0 0
1 14 SER QB 10 no 100.0 98.1 1.009 1.029 0.020 5 1 no 0.502 0 1
1 15 GLY QA 13 no 100.0 99.0 0.033 0.033 0.000 4 0 no 0.068 0 0
1 17 PRO QB 12 no 100.0 91.7 0.143 0.156 0.013 5 5 no 0.166 0 0
1 17 PRO QD 17 no 100.0 98.5 0.440 0.447 0.007 3 2 no 0.093 0 0
1 18 PRO QB 8 no 86.8 63.8 0.223 0.349 0.126 6 3 no 0.617 0 6
1 18 PRO QD 3 no 100.0 98.5 2.134 2.166 0.032 9 5 no 0.309 0 0
1 18 PRO QG 18 no 100.0 100.0 0.697 0.697 0.000 2 0 no 0.000 0 0
1 19 PRO QB 15 no 100.0 98.9 0.286 0.289 0.003 4 2 no 0.104 0 0
1 19 PRO QD 6 no 100.0 95.4 0.618 0.648 0.030 8 3 no 0.452 0 0
stop_
save_