Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
511456 | 2ld1 RC | 15001 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ld1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_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 34
_Stereo_assign_list.Total_e_low_states 0.046
_Stereo_assign_list.Total_e_high_states 19.599
_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 17 CYS QB 8 no 100.0 99.9 3.986 3.990 0.003 6 0 no 0.071 0 0
1 20 CYS QB 31 no 100.0 98.5 0.626 0.636 0.010 2 0 no 0.103 0 0
1 22 GLN QB 28 no 100.0 100.0 0.844 0.844 0.000 4 0 no 0.004 0 0
1 25 ASN QB 27 no 100.0 100.0 0.053 0.053 0.000 4 0 no 0.006 0 0
1 28 GLN QB 26 no 100.0 99.6 0.056 0.056 0.000 4 0 no 0.038 0 0
1 33 TYR QB 7 no 100.0 100.0 1.873 1.873 0.000 6 0 no 0.000 0 0
1 35 HIS QB 25 no 100.0 90.1 0.038 0.042 0.004 4 0 no 0.091 0 0
1 41 LEU QB 24 no 100.0 99.8 0.049 0.049 0.000 4 0 no 0.054 0 0
1 43 CYS QB 29 no 100.0 99.9 0.833 0.834 0.001 3 0 no 0.044 0 0
1 45 ASN QB 23 no 100.0 100.0 0.635 0.635 0.000 4 0 no 0.000 0 0
1 46 CYS QB 30 no 100.0 100.0 0.474 0.474 0.000 2 0 no 0.007 0 0
1 49 TYR QB 22 no 100.0 100.0 0.060 0.060 0.000 4 0 no 0.000 0 0
1 54 ASP QB 21 no 100.0 100.0 0.604 0.604 0.000 4 0 no 0.000 0 0
1 66 CYS QB 6 no 100.0 100.0 0.054 0.054 0.000 6 0 no 0.008 0 0
1 69 CYS QB 9 no 100.0 100.0 0.752 0.752 0.000 5 0 no 0.000 0 0
1 71 GLU QB 20 no 100.0 100.0 0.815 0.815 0.000 4 0 no 0.000 0 0
1 78 CYS QB 5 no 100.0 100.0 1.127 1.128 0.000 6 0 no 0.024 0 0
1 81 CYS QB 4 no 100.0 100.0 0.759 0.759 0.000 6 0 no 0.000 0 0
1 85 PHE QB 19 no 100.0 100.0 0.577 0.577 0.000 4 0 no 0.000 0 0
1 86 CYS QB 2 no 100.0 100.0 0.903 0.903 0.000 7 0 no 0.000 0 0
1 89 CYS QB 3 no 100.0 100.0 0.985 0.985 0.000 6 0 no 0.000 0 0
1 99 LEU QB 18 no 100.0 96.1 0.044 0.046 0.002 4 0 no 0.061 0 0
1 109 TRP QB 17 no 100.0 74.9 0.054 0.072 0.018 4 0 no 0.179 0 0
1 110 TYR QB 16 no 100.0 100.0 0.452 0.452 0.000 4 0 no 0.000 0 0
1 114 CYS QB 1 no 100.0 99.9 1.826 1.828 0.002 10 0 no 0.063 0 0
1 119 LEU QB 15 no 100.0 100.0 0.222 0.222 0.000 4 0 no 0.000 0 0
1 126 CYS QB 14 no 100.0 98.3 0.059 0.060 0.001 4 0 no 0.186 0 0
1 127 ASN QB 13 no 100.0 100.0 0.637 0.637 0.000 4 0 no 0.000 0 0
1 131 GLU QB 12 no 100.0 100.0 0.059 0.059 0.000 4 0 no 0.000 0 0
1 133 LEU QB 11 no 100.0 90.9 0.045 0.049 0.004 4 0 no 0.107 0 0
1 136 LEU QB 10 no 100.0 99.9 0.050 0.050 0.000 4 0 no 0.020 0 0
stop_
save_