Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
527087 | 2lk1 RC | 17970 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lk1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.987
_Stereo_assign_list.Total_e_high_states 21.049
_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 LYS QB 4 no 100.0 73.4 0.439 0.598 0.159 6 0 no 0.822 0 6
1 3 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 5 ASP QB 13 no 0.0 0.0 0.000 0.090 0.090 4 0 no 0.501 0 1
1 6 TRP QB 1 no 100.0 98.9 3.179 3.214 0.035 8 0 no 0.351 0 0
1 7 LEU QD 3 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.110 0 0
1 8 CYS QB 12 no 100.0 0.0 0.000 0.271 0.271 4 0 yes 0.618 0 11
1 9 ASN QB 11 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.241 0 0
1 10 LYS QD 10 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.353 0 0
1 13 LEU QD 9 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.270 0 0
1 14 ASN QB 5 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.112 0 0
1 14 ASN QD 15 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.112 0 0
1 15 ASN QB 27 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.165 0 0
1 16 PHE QB 26 no 100.0 0.0 0.000 0.059 0.059 2 0 no 0.270 0 0
1 16 PHE QE 25 no 100.0 100.0 16.444 16.448 0.004 2 0 no 0.293 0 0
1 17 ARG QB 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ARG QG 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 19 ARG QB 2 no 100.0 0.0 0.000 0.062 0.062 6 0 no 0.477 0 0
1 19 ARG QG 23 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.128 0 0
1 22 CYS QB 7 no 100.0 0.0 0.000 0.233 0.233 4 0 no 0.636 0 6
1 23 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QB 21 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.193 0 0
1 24 ARG QG 20 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.290 0 0
1 25 CYS QB 19 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.189 0 0
1 26 GLY QA 18 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
1 28 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 29 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PHE QB 6 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.126 0 0
stop_
save_