Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
621433 | 5o2m RC | 34141 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5o2m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_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 40
_Stereo_assign_list.Total_e_low_states 0.061
_Stereo_assign_list.Total_e_high_states 57.299
_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 5 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.040 0 0
1 6 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 6 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 8 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QB 36 no 85.0 98.6 0.418 0.424 0.006 6 0 no 0.473 0 0
1 9 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 13 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.067 0 0
1 13 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 14 TYR QB 28 no 100.0 100.0 0.219 0.219 0.000 8 2 no 0.000 0 0
1 15 ASP QB 19 no 100.0 100.0 0.318 0.318 0.000 10 0 no 0.000 0 0
1 16 ASN QB 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
1 16 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 20 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 23 GLU QG 4 no 100.0 99.7 0.463 0.464 0.002 25 6 no 0.139 0 0
1 24 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LEU QD 11 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.245 0 0
1 25 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QB 65 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0
1 27 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QB 18 no 100.0 100.0 0.715 0.715 0.000 10 0 no 0.022 0 0
1 30 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 31 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 MET QB 13 no 100.0 100.0 0.365 0.365 0.000 12 1 no 0.010 0 0
1 32 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 34 VAL QG 2 no 100.0 99.8 12.858 12.890 0.032 36 6 no 0.403 0 0
1 35 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 35 LEU QD 3 no 100.0 100.0 10.864 10.864 0.000 26 6 no 0.040 0 0
1 36 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 37 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLN QB 40 no 100.0 100.0 0.473 0.473 0.000 5 2 no 0.047 0 0
1 40 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0
1 42 LEU QD 6 no 100.0 100.0 3.311 3.311 0.000 15 4 no 0.070 0 0
1 43 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 TRP QB 9 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.016 0 0
1 46 TRP QB 5 no 100.0 100.0 1.260 1.260 0.000 19 4 no 0.007 0 0
1 47 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.080 0 0
1 50 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0
1 50 LEU QD 24 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.177 0 0
1 53 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 54 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.044 0 0
1 55 GLY QA 31 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.194 0 0
1 56 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 58 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 58 PRO QG 10 no 100.0 100.0 1.571 1.571 0.000 13 5 no 0.026 0 0
1 59 GLY QA 22 no 100.0 100.0 1.405 1.405 0.000 9 2 no 0.013 0 0
1 60 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QB 7 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.052 0 0
1 61 ARG QD 8 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.104 0 0
1 61 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 62 LEU QB 23 no 100.0 100.0 1.573 1.573 0.000 8 0 no 0.000 0 0
1 62 LEU QD 1 no 100.0 99.9 19.888 19.901 0.012 48 10 no 0.264 0 0
1 63 LYS QB 20 no 100.0 100.0 1.538 1.538 0.000 10 4 no 0.000 0 0
1 64 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.112 0 0
1 78 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
stop_
save_