Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374004 | 1e4u RC | 4621 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e4u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 0.011
_Stereo_assign_list.Total_e_high_states 25.282
_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 9 GLU QB 21 no 36.7 100.0 0.008 0.008 0.000 1 0 no 0.000 0 0
1 12 VAL QG 6 no 100.0 99.8 1.150 1.152 0.002 11 4 no 0.189 0 0
1 14 CYS QB 5 no 100.0 100.0 0.875 0.875 0.000 11 2 no 0.041 0 0
1 16 LEU QD 2 no 100.0 99.9 2.763 2.765 0.003 12 2 no 0.073 0 0
1 21 LEU QD 1 no 100.0 100.0 10.439 10.440 0.002 29 10 no 0.076 0 0
1 25 ASP QB 3 no 50.0 99.5 0.017 0.017 0.000 12 4 no 0.025 0 0
1 27 ASN QB 13 no 60.0 99.0 0.064 0.065 0.001 3 0 no 0.112 0 0
1 28 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 CYS QB 15 no 90.0 100.0 0.307 0.307 0.000 2 0 no 0.008 0 0
1 33 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 TYR QB 14 no 3.3 86.6 0.003 0.003 0.000 2 0 no 0.059 0 0
1 39 ARG QB 18 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 CYS QB 7 no 53.3 97.6 0.020 0.021 0.000 10 2 no 0.059 0 0
1 42 TRP QB 8 no 86.7 100.0 0.033 0.033 0.000 8 0 no 0.000 0 0
1 52 LEU QD 4 no 100.0 100.0 9.490 9.491 0.001 11 0 no 0.061 0 0
1 53 CYS QB 11 no 80.0 100.0 0.031 0.031 0.000 3 0 no 0.020 0 0
1 56 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 TYR QB 10 no 40.0 99.7 0.039 0.039 0.000 3 0 no 0.035 0 0
1 64 PRO QD 16 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.041 0 0
1 66 VAL QG 9 no 43.3 94.2 0.033 0.035 0.002 3 0 no 0.179 0 0
stop_
save_