Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
550712 | 2ll1 RC | 18019 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ll1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 20
_Stereo_assign_list.Total_e_low_states 0.037
_Stereo_assign_list.Total_e_high_states 123.348
_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 13 no 100.0 100.0 2.370 2.370 0.000 12 1 no 0.010 0 0
1 3 GLY QA 10 no 100.0 100.0 1.458 1.458 0.000 13 4 no 0.016 0 0
1 4 HIS QB 21 no 100.0 100.0 1.071 1.071 0.000 9 3 no 0.026 0 0
1 5 LEU QB 15 no 100.0 100.0 0.602 0.603 0.000 12 7 no 0.026 0 0
1 5 LEU QD 3 no 100.0 100.0 20.411 20.411 0.000 22 6 no 0.000 0 0
1 6 HIS QB 12 no 100.0 100.0 5.798 5.799 0.001 12 1 no 0.040 0 0
1 7 ASP QB 7 no 100.0 99.4 1.327 1.335 0.008 16 8 no 0.073 0 0
1 8 PRO QB 31 no 100.0 100.0 1.661 1.661 0.000 6 2 no 0.000 0 0
1 8 PRO QD 32 no 100.0 99.4 1.256 1.264 0.007 5 2 no 0.089 0 0
1 9 CYS QB 16 no 100.0 100.0 2.928 2.928 0.000 11 3 no 0.007 0 0
1 10 PRO QB 38 no 100.0 100.0 0.232 0.232 0.000 3 1 no 0.000 0 0
1 10 PRO QD 11 no 100.0 100.0 0.689 0.689 0.000 13 5 no 0.000 0 0
1 10 PRO QG 26 no 100.0 100.0 0.205 0.205 0.000 7 2 no 0.000 0 0
1 11 ASN QB 30 no 100.0 100.0 0.287 0.287 0.000 6 1 no 0.000 0 0
1 11 ASN QD 25 no 100.0 100.0 0.514 0.514 0.000 8 5 no 0.000 0 0
1 12 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QB 19 no 100.0 100.0 2.001 2.002 0.000 10 5 no 0.025 0 0
1 13 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QD 20 no 100.0 99.5 0.895 0.899 0.004 9 3 no 0.080 0 0
1 15 GLY QA 45 no 100.0 100.0 0.365 0.365 0.000 1 0 no 0.000 0 0
1 16 HIS QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 CYS QB 2 no 100.0 100.0 5.311 5.311 0.000 25 9 no 0.016 0 0
1 20 CYS QB 8 no 100.0 100.0 4.190 4.192 0.002 15 5 no 0.046 0 0
1 21 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLY QA 14 no 100.0 100.0 0.377 0.377 0.000 12 3 no 0.000 0 0
1 23 LEU QB 5 no 100.0 100.0 3.402 3.402 0.000 20 9 no 0.023 0 0
1 23 LEU QD 1 no 100.0 100.0 43.026 43.030 0.004 54 22 no 0.065 0 0
1 24 GLN QB 23 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 24 GLN QE 18 no 100.0 100.0 5.426 5.426 0.000 11 5 no 0.010 0 0
1 24 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 CYS QB 28 no 100.0 100.0 1.946 1.946 0.000 6 0 no 0.001 0 0
1 26 ARG QB 6 no 100.0 100.0 2.821 2.821 0.000 17 4 no 0.000 0 0
1 26 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 ARG QG 9 no 100.0 99.5 0.924 0.929 0.004 14 0 no 0.075 0 0
1 27 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLY QA 27 no 100.0 100.0 0.738 0.738 0.000 6 0 no 0.000 0 0
1 29 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 CYS QB 4 no 100.0 100.0 7.451 7.454 0.003 22 8 no 0.057 0 0
1 31 LEU QB 17 no 100.0 99.9 3.627 3.630 0.003 11 4 no 0.061 0 0
1 31 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
stop_
save_