Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
505886 | 1wen RC | 11354 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wen
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_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 0.019
_Stereo_assign_list.Total_e_high_states 101.875
_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 8 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 64 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.196 0 0
1 12 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.070 0 0
1 14 ASN QB 44 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.113 0 0
1 15 GLU QB 37 no 100.0 100.0 1.690 1.690 0.000 7 5 no 0.031 0 0
1 16 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 16 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 18 TYR QB 16 no 100.0 100.0 3.875 3.876 0.001 16 4 no 0.054 0 0
1 19 CYS QB 15 no 100.0 100.0 2.668 2.668 0.000 16 2 no 0.037 0 0
1 20 LEU QB 22 no 100.0 100.0 1.894 1.894 0.000 13 5 no 0.017 0 0
1 20 LEU QD 3 no 100.0 100.0 11.985 11.985 0.000 25 9 no 0.024 0 0
1 21 CYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLN QB 27 no 100.0 100.0 1.035 1.035 0.000 11 1 no 0.012 0 0
1 23 GLN QG 24 no 100.0 100.0 1.035 1.035 0.000 12 0 no 0.046 0 0
1 24 VAL QG 10 no 100.0 100.0 10.866 10.866 0.000 18 6 no 0.007 0 0
1 26 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 27 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0
1 28 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 MET QB 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 29 MET QG 8 no 100.0 100.0 1.240 1.240 0.000 18 2 no 0.026 0 0
1 30 ILE QG 18 no 100.0 99.9 0.727 0.728 0.001 15 1 no 0.039 0 0
1 31 GLY QA 36 no 100.0 100.0 1.575 1.576 0.000 7 0 no 0.020 0 0
1 32 CYS QB 12 no 100.0 100.0 3.780 3.780 0.000 17 4 no 0.000 0 0
1 33 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0
1 34 ASN QB 26 no 100.0 100.0 2.830 2.830 0.000 12 6 no 0.029 0 0
1 34 ASN QD 23 no 100.0 100.0 1.653 1.653 0.000 13 7 no 0.043 0 0
1 35 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 CYS QB 4 no 100.0 100.0 5.491 5.491 0.001 24 9 no 0.057 0 0
1 39 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.090 0 0
1 41 TRP QB 14 no 100.0 100.0 1.785 1.785 0.000 16 2 no 0.011 0 0
1 42 PHE QB 19 no 100.0 100.0 1.644 1.644 0.000 15 5 no 0.000 0 0
1 43 HIS QB 9 no 100.0 100.0 1.424 1.424 0.000 18 5 no 0.008 0 0
1 44 PHE QB 21 no 100.0 100.0 0.678 0.678 0.000 14 3 no 0.000 0 0
1 46 CYS QB 20 no 100.0 100.0 3.400 3.400 0.000 15 8 no 0.024 0 0
1 47 VAL QG 2 no 100.0 100.0 19.904 19.904 0.000 38 13 no 0.024 0 0
1 49 LEU QB 13 no 100.0 100.0 0.818 0.818 0.000 17 7 no 0.014 0 0
1 49 LEU QD 1 no 100.0 100.0 5.891 5.891 0.000 39 15 no 0.028 0 0
1 52 LYS QB 35 no 100.0 100.0 1.899 1.899 0.000 7 0 no 0.016 0 0
1 52 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 53 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QD 7 no 100.0 100.0 0.538 0.538 0.000 19 8 no 0.011 0 0
1 53 PRO QG 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 54 ARG QB 48 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
1 54 ARG QG 61 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.086 0 0
1 55 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 56 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 57 TRP QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 PHE QB 17 no 100.0 100.0 3.308 3.308 0.000 16 8 no 0.024 0 0
1 59 CYS QB 5 no 100.0 100.0 3.029 3.030 0.000 23 7 no 0.024 0 0
1 60 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 PRO QD 11 no 100.0 100.0 2.083 2.084 0.000 18 8 no 0.024 0 0
1 61 ARG QB 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.149 0 0
1 61 ARG QG 46 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.187 0 0
1 62 CYS QB 6 no 100.0 100.0 3.109 3.110 0.000 19 8 no 0.039 0 0
1 63 SER QB 33 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.168 0 0
1 64 GLN QB 58 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.211 0 0
1 64 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
stop_
save_